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 OPTIMOL: Molecular and Macromolecular Optimization Package 17-Nov-98 16:01:23
          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 /usr/local/data/mmff94_b/
 
   99 ATOM-TYPE DEFINITIONS READ FROM /usr/local/data/mmff94_b/MMFFDEF.PAR
   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 SYMBOLIC TYPE DEFINITIONS READ FROM MMFFHDEF.PAR
   45 MMFF AROMATIC SYMBOLIC 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_opti.ffd
 INPUT FILE:  mmff94_opti.ffd

 Subject Molecule:
                                                                       9832115501

 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>  # 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>  # 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>  # 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>  # 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>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     26.87431
 
 Bond Stretching          0.55761
 Angle Bending            1.38426
 Out-of-Plane Bending     0.00000
 Stretch-Bend             0.24441
 Bond Torsion
     Rotatable Bonds     -4.71337
     Ring Bonds           0.00000
     Total Torsion       -4.71337
 Nonbonded
     vdW Repulsion        6.38967
     vdW Attraction      -3.60342
     Net vdW              2.78625
 Electrostatic           26.61515
 
     RMS gradient =  5.66E-03 Kcal/A
 OPTIMOL>  # anal
 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      1.529    1.492    0.037     0.374     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     0.011     6.490
 H3 #4      N1 #8         23    8     0      1.024    1.019    0.005     0.011     6.490
 H7 #7      O5 #9         24    6     0      0.976    0.981   -0.005     0.012     7.403

      TOTAL BOND STRAIN ENERGY =     0.5576


 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     108.826    108.385      0.441      0.003      0.650
 C2   C1 #1      N1     3    1    8    0     111.372    105.837      5.535      0.773      1.197
 H5   C1 #1      H6     5    1    5    0     109.730    108.836      0.894      0.009      0.516
 H5   C1 #1      N1     5    1    8    0     109.036    110.297     -1.261      0.023      0.653
 H6   C1 #1      N1     5    1    8    0     109.035    110.297     -1.262      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     124.633    124.410      0.223      0.001      0.938
 O5   C2 #2      O6     6    3    7    0     122.408    124.425     -2.017      0.104      1.155
 C1   N1 #8      H1     1    8   23    0     107.948    109.062     -1.114      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     103.024    105.998     -2.974      0.118      0.595
 C2   O5 #9      H7     3    6   24    0     113.957    111.948      2.009      0.051      0.583

     TOTAL ANGLE STRAIN ENERGY =     1.3843


 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      0.037      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     108.826      0.441      0.037      0.006      0.157
 H6   C1 #1      C2     5    1    3    0     108.826      0.441      0.001      0.000      0.115
 C2   C1 #1      N1     3    1    8    0     111.372      5.535      0.037      0.152      0.300
 N1   C1 #1      C2     8    1    3    0     111.372      5.535      0.020      0.085      0.300
 H5   C1 #1      H6     5    1    5    0     109.730      0.894      0.001      0.000      0.115
 H6   C1 #1      H5     5    1    5    0     109.730      0.894      0.001      0.000      0.115
 H5   C1 #1      N1     5    1    8    0     109.036     -1.261      0.001      0.000      0.027
 N1   C1 #1      H5     8    1    5    0     109.036     -1.261      0.020     -0.023      0.358
 H6   C1 #1      N1     5    1    8    0     109.035     -1.262      0.001      0.000      0.027
 N1   C1 #1      H6     8    1    5    0     109.035     -1.262      0.020     -0.023      0.358
 C1   C2 #2      O5     1    3    6    0     112.959      3.243      0.037      0.101      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     124.633      0.223      0.037      0.003      0.154
 O6   C2 #2      C1     7    3    1    0     124.633      0.223      0.001      0.001      0.856
 O5   C2 #2      O6     6    3    7    0     122.408     -2.017     -0.001      0.004      0.494
 O6   C2 #2      O5     7    3    6    0     122.408     -2.017      0.001     -0.003      0.578
 C1   N1 #8      H1     1    8   23    0     107.948     -1.114      0.020     -0.018      0.309
 H1   N1 #8      C1    23    8    1    0     107.948     -1.114      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     103.024     -2.974      0.005     -0.007      0.190
 H3   N1 #8      H1    23    8   23    0     103.024     -2.974      0.005     -0.007      0.190
 C2   O5 #9      H7     3    6   24    0     113.957      2.009     -0.001     -0.002      0.215
 H7   O5 #9      C2    24    6    3    0     113.957      2.009     -0.005     -0.002      0.064

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.2444


 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        62.843       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        60.321       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       0.000    -1.711  -1.166   5.078  -0.545
 C2   C1 #1      N1 #8      H1        3   1   8  23     0      55.364    -0.196   0.000  -0.300   0.500
 C2   C1 #1      N1 #8      H3        3   1   8  23     0     -55.363    -0.196   0.000  -0.300   0.500
 H1   N1 #8      C1 #1      H5       23   8   1   5     0     -64.742    -0.463  -0.152  -0.440   0.357
 H1   N1 #8      C1 #1      H6       23   8   1   5     0     175.469     0.002  -0.152  -0.440   0.357
 H3   N1 #8      C1 #1      H5       23   8   1   5     0    -175.469     0.002  -0.152  -0.440   0.357
 H3   N1 #8      C1 #1      H6       23   8   1   5     0      64.742    -0.463  -0.152  -0.440   0.357
 H5   C1 #1      C2 #2      O5        5   1   3   6     0     -59.771    -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      59.772    -0.466   0.000  -0.624   0.330
 H6   C1 #1      C2 #2      O6        5   1   3   7     0    -120.229    -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    -180.000     0.000   0.000   0.400   0.300
 N1   C1 #1      C2 #2      O6        8   1   3   7     0      -0.001     0.400   0.000   0.400   0.400

   TOTAL TORSION STRAIN ENERGY =    -4.7134


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

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    24.688     2.786     6.390    -3.603    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    0.137   -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    0.137   -0.114    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   42.925  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    2.444   -1.013   49.596  3.805  0.067 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # obey
 Enter the name of the file to be OBEYed:  # ../ENERGY.OBY
 OBEY FILE: ../ENERGY.OBY                                                                                                                                                                                                                                                  
 OPTIMOL>  # read next


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

 New Subject Molecule:
                                                                       9832115501

 
 
 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>  # 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>  # 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>  # 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>  # 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>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     66.18011
 
 Bond Stretching          1.56387
 Angle Bending            6.83749
 Out-of-Plane Bending     0.22430
 Stretch-Bend             0.52776
 Bond Torsion
     Rotatable Bonds      1.71172
     Ring Bonds           0.00000
     Total Torsion        1.71172
 Nonbonded
     vdW Repulsion       22.39323
     vdW Attraction     -12.61439
     Net vdW              9.77884
 Electrostatic           45.53613
 
     RMS gradient =  3.88E-03 Kcal/A
 OPTIMOL>  # anal
 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      0.983    0.972    0.011     0.072     7.794
 O4 #4      C3 #9          6    1     0      1.451    1.418    0.033     0.374     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     0.347     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 =     1.5639


 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     103.387    106.503     -3.116      0.172      0.793
 C3   O4 #4      H4     1    6   21    0     102.115    106.503     -4.388      0.345      0.793
 O1   C1 #7      O2     6    3    7    0     118.208    124.425     -6.217      1.021      1.155
 O1   C1 #7      C2     6    3    1    0     113.158    109.716      3.442      0.264      1.043
 O2   C1 #7      C2     7    3    1    0     128.502    124.410      4.092      0.334      0.938
 O3   C2 #8      C1     6    1    3    0     111.832    104.112      7.720      0.653      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     106.125    108.577     -2.452      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     110.636    110.549      0.087      0.000      0.636
 O4   C3 #9      C2     6    1    1    0     112.679    108.133      4.546      0.435      0.992
 O4   C3 #9      C4     6    1   41    0     108.503    106.467      2.036      0.119      1.333
 O4   C3 #9      H2     6    1    5    0     106.427    108.577     -2.150      0.080      0.781
 C2   C3 #9      C4     1    1   41    0     111.159     98.422     12.737      1.069      0.330
 C2   C3 #9      H2     1    1    5    0     110.663    110.549      0.114      0.000      0.636
 C4   C3 #9      H2    41    1    5    0     107.144    108.904     -1.760      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 =     6.8375


 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     103.387     -3.116      0.015     -0.030      0.256
 H3   O3 #3      C2    21    6    1    0     103.387     -3.116      0.011     -0.013      0.143
 C3   O4 #4      H4     1    6   21    0     102.115     -4.388      0.033     -0.094      0.256
 H4   O4 #4      C3    21    6    1    0     102.115     -4.388      0.015     -0.023      0.143
 O1   C1 #7      O2     6    3    7    0     118.208     -6.217      0.001     -0.008      0.494
 O2   C1 #7      O1     7    3    6    0     118.208     -6.217      0.001     -0.012      0.578
 O1   C1 #7      C2     6    3    1    0     113.158      3.442      0.001      0.007      0.732
 C2   C1 #7      O1     1    3    6    0     113.158      3.442      0.035      0.103      0.338
 O2   C1 #7      C2     7    3    1    0     128.502      4.092      0.001      0.012      0.856
 C2   C1 #7      O2     1    3    7    0     128.502      4.092      0.035      0.056      0.154
 O3   C2 #8      C1     6    1    3    0     111.832      7.720      0.015      0.131      0.456
 C1   C2 #8      O3     3    1    6    0     111.832      7.720      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     106.125     -2.452      0.015     -0.040      0.436
 H1   C2 #8      O3     5    1    6    0     106.125     -2.452      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     110.636      0.087      0.021      0.001      0.227
 H1   C2 #8      C3     5    1    1    0     110.636      0.087      0.005      0.000      0.070
 O4   C3 #9      C2     6    1    1    0     112.679      4.546      0.033      0.158      0.417
 C2   C3 #9      O4     1    1    6    0     112.679      4.546      0.021      0.042      0.173
 O4   C3 #9      C4     6    1   41    0     108.503      2.036      0.033      0.051      0.300
 C4   C3 #9      O4    41    1    6    0     108.503      2.036      0.039      0.060      0.300
 O4   C3 #9      H2     6    1    5    0     106.427     -2.150      0.033     -0.078      0.436
 H2   C3 #9      O4     5    1    6    0     106.427     -2.150      0.003      0.000      0.013
 C2   C3 #9      C4     1    1   41    0     111.159     12.737      0.021      0.082      0.122
 C4   C3 #9      C2    41    1    1    0     111.159     12.737      0.039      0.063      0.051
 C2   C3 #9      H2     1    1    5    0     110.663      0.114      0.021      0.001      0.227
 H2   C3 #9      C2     5    1    1    0     110.663      0.114      0.003      0.000      0.070
 C4   C3 #9      H2    41    1    5    0     107.144     -1.760      0.039     -0.020      0.118
 H2   C3 #9      C4     5    1   41    0     107.144     -1.760      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 =     0.5278


 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        -3.505       0.038      0.141
 O1   C1   C2   O2 #2          6  3  1  7         3.359       0.035      0.141
 O2   C1   C2   O1 #1          7  3  1  6        -3.947       0.048      0.141
 O5   C4   O6   C3 #9         32 41 32  1         3.296       0.042      0.178
 O5   C4   C3   O6 #6         32 41  1 32        -2.836       0.031      0.178
 O6   C4   C3   O5 #5         32 41  1 32         2.751       0.030      0.178

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.2243


 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      58.448    -0.331  -0.117  -0.333   0.202
 O1   C1 #7      C2 #8      H1        6   3   1   5     0     -61.120    -0.478   0.000  -0.624   0.330
 O2   C1 #7      O1 #1      H5        7   3   6  24     0       5.584     1.660   1.662   6.152  -0.058
 O2   C1 #7      C2 #8      O3        7   3   1   6     0      -0.382    -0.534  -0.395   0.730  -0.139
 O2   C1 #7      C2 #8      C3        7   3   1   1     0    -125.845     0.580   0.825   0.139   0.325
 O2   C1 #7      C2 #8      H1        7   3   1   5     0     114.586    -0.669   0.659  -1.407   0.308
 O3   C2 #8      C3 #9      O4        6   1   1   6     0     -63.271     1.417   0.408   1.397   0.961
 O3   C2 #8      C3 #9      C4        6   1   1  41     0      58.773     0.000   0.000   0.000   0.300
 O3   C2 #8      C3 #9      H2        6   1   1   5     0     177.706     0.002  -0.654   1.072   0.279
 O4   C3 #9      C2 #8      C1        6   1   1   3     0      62.061    -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     -39.741     0.245   0.000   0.600   0.000
 O5   C4 #10     C3 #9      C2       32  41   1   1     0      12.736     0.061   0.000   1.263   0.000
 O5   C4 #10     C3 #9      H2       32  41   1   5     0    -108.286    -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      74.798    -0.015   0.000   0.000  -0.106
 C1   C2 #8      O3 #3      H3        3   1   6  21     0     176.352    -0.006  -1.652  -1.660   0.283
 C1   C2 #8      C3 #9      C4        3   1   1  41     0    -175.895     0.003   0.000   0.000   0.300
 C1   C2 #8      C3 #9      H2        3   1   1   5     0     -56.962    -0.157  -0.256   0.058   0.000
 C2   C1 #7      O1 #1      H5        1   3   6  24     0    -178.229     0.003  -1.166   5.078  -0.545
 C2   C3 #9      O4 #4      H4        1   1   6  21     0     146.726     0.220   0.000   0.270   0.237
 C3   C2 #8      O3 #3      H3        1   1   6  21     0     -59.135     0.199   0.000   0.270   0.237
 C4   C3 #9      O4 #4      H4       41   1   6  21     0      23.195     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      61.731     0.226   0.596  -0.276   0.346
 H1   C2 #8      C3 #9      H2        5   1   1   5     0      59.485    -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 =     1.7117


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

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    57.027     9.779    22.393   -12.614    45.536     1.712

 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   41.432  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   38.057  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   49.900  3.590  0.076 
 O6 #6      O4 #4       2.660    1.383    2.441   -1.059   56.234  3.590  0.076 
 C1 #7      O4 #4       2.985    0.538    1.180   -0.642  -36.775  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    2.014    3.251   -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       3.255   -0.033    0.039   -0.071   19.861  3.299  0.033 
 H3 #13     C3 #9       2.555    0.297    0.628   -0.332    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  -57.937  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  -32.422  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>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


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

 New Subject Molecule:
                                                                       9832115501

 
 
 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>  # 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>  # 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>  # 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>  # 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>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)    -18.73262
 
 Bond Stretching          2.42570
 Angle Bending            9.35484
 Out-of-Plane Bending     0.96178
 Stretch-Bend             0.97863
 Bond Torsion
     Rotatable Bonds      7.52392
     Ring Bonds           0.22420
     Total Torsion        7.74812
 Nonbonded
     vdW Repulsion       49.73247
     vdW Attraction     -23.37900
     Net vdW             26.35347
 Electrostatic          -66.55516
 
     RMS gradient =  1.76E-02 Kcal/A
 OPTIMOL>  # anal
 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     0.001     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     0.270     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     0.261     5.737
 C41 #7     C81 #14       37   37     0      1.402    1.374    0.028     0.307     5.573
 N5 #8      C6 #9         38   37     0      1.358    1.333    0.025     0.247     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     0.000     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 =     2.4257


 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     122.118    122.710     -0.592      0.008      0.996
 C2   N1 #1      H1    37   58   36    0     120.599    118.713      1.886      0.050      0.650
 C81  N1 #1      H1    37   58   36    0     117.240    118.713     -1.473      0.031      0.650
 N1   C2 #2      N2    58   37   40    0     118.974    119.417     -0.443      0.005      1.103
 N1   C2 #2      N3    58   37   38    0     122.959    128.362     -5.403      0.650      0.979
 N2   C2 #2      N3    40   37   38    0     118.054    123.755     -5.701      0.759      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     110.328    110.288      0.040      0.000      0.662
 H21  N2 #3      H22   28   40   28    0     112.985    109.160      3.825      0.175      0.560
 C2   N3 #4      C4    37   38   37    0     116.506    115.406      1.100      0.029      1.085
 N3   C4 #5      N4    38   37   40    0     115.497    123.755     -8.258      1.619      1.024
 N3   C4 #5      C41   38   37   37    0     123.865    126.139     -2.274      0.069      0.596
 N4   C4 #5      C41   40   37   37    0     120.455    121.633     -1.178      0.032      1.045
 C4   N4 #6      H41   37   40   28    0     113.132    110.288      2.844      0.115      0.662
 C4   N4 #6      H42   37   40   28    0     114.294    110.288      4.006      0.226      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     123.841    126.139     -2.298      0.070      0.596
 C4   C41 #7     C81   37   37   37    0     115.383    119.977     -4.594      0.319      0.669
 N5   C41 #7     C81   38   37   37    0     120.770    126.139     -5.369      0.391      0.596
 C41  N5 #8      C6    37   38   37    0     118.194    115.406      2.788      0.181      1.085
 N5   C6 #9      C61   38   37    1    0     116.708    118.432     -1.724      0.065      0.992
 N5   C6 #9      C7    38   37   37    0     120.890    126.139     -5.249      0.373      0.596
 C61  C6 #9      C7     1   37   37    0     122.402    120.419      1.983      0.068      0.803
 C6   C61 #10    H61   37    1    5    0     110.432    109.491      0.941      0.012      0.627
 C6   C61 #10    H62   37    1    5    0     110.698    109.491      1.207      0.020      0.627
 C6   C61 #10    H63   37    1    5    0     110.433    109.491      0.942      0.012      0.627
 H61  C61 #10    H62    5    1    5    0     107.863    108.836     -0.973      0.011      0.516
 H61  C61 #10    H63    5    1    5    0     109.480    108.836      0.644      0.005      0.516
 H62  C61 #10    H63    5    1    5    0     107.859    108.836     -0.977      0.011      0.516
 C6   C7 #11     C71   37   37    1    0     121.920    120.419      1.501      0.039      0.803
 C6   C7 #11     N8    37   37   38    0     121.359    126.139     -4.780      0.309      0.596
 C71  C7 #11     N8     1   37   38    0     116.721    118.432     -1.711      0.064      0.992
 C7   C71 #12    H71   37    1    5    0     110.655    109.491      1.164      0.018      0.627
 C7   C71 #12    H72   37    1    5    0     110.439    109.491      0.948      0.012      0.627
 C7   C71 #12    H73   37    1    5    0     110.439    109.491      0.948      0.012      0.627
 H71  C71 #12    H72    5    1    5    0     107.859    108.836     -0.977      0.011      0.516
 H71  C71 #12    H73    5    1    5    0     107.862    108.836     -0.974      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     117.616    115.406      2.210      0.114      1.085
 N1   C81 #14    C41   58   37   37    0     119.167    120.052     -0.885      0.018      1.014
 N1   C81 #14    N8    58   37   38    0     119.665    128.362     -8.697      1.722      0.979
 C41  C81 #14    N8    37   37   38    0     121.168    126.139     -4.971      0.334      0.596

     TOTAL ANGLE STRAIN ENERGY =     9.3548


 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     122.118     -0.592     -0.005      0.002      0.300
 C81  N1 #1      C2    37   58   37    0     122.118     -0.592      0.009     -0.004      0.300
 C2   N1 #1      H1    37   58   36    0     120.599      1.886     -0.005     -0.008      0.300
 H1   N1 #1      C2    36   58   37    0     120.599      1.886     -0.009     -0.004      0.100
 C81  N1 #1      H1    37   58   36    0     117.240     -1.473      0.009     -0.010      0.300
 H1   N1 #1      C81   36   58   37    0     117.240     -1.473     -0.009      0.003      0.100
 N1   C2 #2      N2    58   37   40    0     118.974     -0.443     -0.005      0.002      0.300
 N2   C2 #2      N1    40   37   58    0     118.974     -0.443     -0.022      0.007      0.300
 N1   C2 #2      N3    58   37   38    0     122.959     -5.403     -0.005      0.022      0.300
 N3   C2 #2      N1    38   37   58    0     122.959     -5.403      0.001     -0.005      0.300
 N2   C2 #2      N3    40   37   38    0     118.054     -5.701     -0.022      0.094      0.300
 N3   C2 #2      N2    38   37   40    0     118.054     -5.701      0.001     -0.005      0.300
 C2   N2 #3      H21   37   40   28    0     119.132      8.844     -0.022     -0.207      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     110.328      0.040     -0.022     -0.001      0.423
 H22  N2 #3      C2    28   40   37    0     110.328      0.040      0.003      0.000      0.186
 H21  N2 #3      H22   28   40   28    0     112.985      3.825     -0.006     -0.005      0.094
 H22  N2 #3      H21   28   40   28    0     112.985      3.825      0.003      0.002      0.094
 C2   N3 #4      C4    37   38   37    0     116.506      1.100      0.001     -0.001     -0.342
 C4   N3 #4      C2    37   38   37    0     116.506      1.100      0.014     -0.013     -0.342
 N3   C4 #5      N4    38   37   40    0     115.497     -8.258      0.014     -0.085      0.300
 N4   C4 #5      N3    40   37   38    0     115.497     -8.258     -0.005      0.031      0.300
 N3   C4 #5      C41   38   37   37    0     123.865     -2.274      0.014      0.036     -0.466
 C41  C4 #5      N3    37   37   38    0     123.865     -2.274      0.027      0.065     -0.424
 N4   C4 #5      C41   40   37   37    0     120.455     -1.178     -0.005      0.013      0.901
 C41  C4 #5      N4    37   37   40    0     120.455     -1.178      0.027     -0.034      0.429
 C4   N4 #6      H41   37   40   28    0     113.132      2.844     -0.005     -0.015      0.423
 H41  N4 #6      C4    28   40   37    0     113.132      2.844     -0.003     -0.004      0.186
 C4   N4 #6      H42   37   40   28    0     114.294      4.006     -0.005     -0.021      0.423
 H42  N4 #6      C4    28   40   37    0     114.294      4.006      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     123.841     -2.298      0.027      0.065     -0.424
 N5   C41 #7     C4    38   37   37    0     123.841     -2.298      0.026      0.069     -0.466
 C4   C41 #7     C81   37   37   37    0     115.383     -4.594      0.027      0.126     -0.411
 C81  C41 #7     C4    37   37   37    0     115.383     -4.594      0.028      0.135     -0.411
 N5   C41 #7     C81   38   37   37    0     120.770     -5.369      0.026      0.162     -0.466
 C81  C41 #7     N5    37   37   38    0     120.770     -5.369      0.028      0.163     -0.424
 C41  N5 #8      C6    37   38   37    0     118.194      2.788      0.026     -0.062     -0.342
 C6   N5 #8      C41   37   38   37    0     118.194      2.788      0.025     -0.060     -0.342
 N5   C6 #9      C61   38   37    1    0     116.708     -1.724      0.025     -0.033      0.300
 C61  C6 #9      N5     1   37   38    0     116.708     -1.724      0.014     -0.018      0.300
 N5   C6 #9      C7    38   37   37    0     120.890     -5.249      0.025      0.154     -0.466
 C7   C6 #9      N5    37   37   38    0     120.890     -5.249      0.020      0.113     -0.424
 C61  C6 #9      C7     1   37   37    0     122.402      1.983      0.014      0.034      0.485
 C7   C6 #9      C61   37   37    1    0     122.402      1.983      0.020      0.031      0.311
 C6   C61 #10    H61   37    1    5    0     110.432      0.941      0.014      0.009      0.287
 H61  C61 #10    C6     5    1   37    0     110.432      0.941      0.001      0.000      0.074
 C6   C61 #10    H62   37    1    5    0     110.698      1.207      0.014      0.012      0.287
 H62  C61 #10    C6     5    1   37    0     110.698      1.207      0.002      0.000      0.074
 C6   C61 #10    H63   37    1    5    0     110.433      0.942      0.014      0.010      0.287
 H63  C61 #10    C6     5    1   37    0     110.433      0.942      0.001      0.000      0.074
 H61  C61 #10    H62    5    1    5    0     107.863     -0.973      0.001      0.000      0.115
 H62  C61 #10    H61    5    1    5    0     107.863     -0.973      0.002     -0.001      0.115
 H61  C61 #10    H63    5    1    5    0     109.480      0.644      0.001      0.000      0.115
 H63  C61 #10    H61    5    1    5    0     109.480      0.644      0.001      0.000      0.115
 H62  C61 #10    H63    5    1    5    0     107.859     -0.977      0.002     -0.001      0.115
 H63  C61 #10    H62    5    1    5    0     107.859     -0.977      0.001      0.000      0.115
 C6   C7 #11     C71   37   37    1    0     121.920      1.501      0.020      0.024      0.311
 C71  C7 #11     C6     1   37   37    0     121.920      1.501      0.015      0.027      0.485
 C6   C7 #11     N8    37   37   38    0     121.359     -4.780      0.020      0.103     -0.424
 N8   C7 #11     C6    38   37   37    0     121.359     -4.780      0.030      0.166     -0.466
 C71  C7 #11     N8     1   37   38    0     116.721     -1.711      0.015     -0.019      0.300
 N8   C7 #11     C71   38   37    1    0     116.721     -1.711      0.030     -0.038      0.300
 C7   C71 #12    H71   37    1    5    0     110.655      1.164      0.015      0.013      0.287
 H71  C71 #12    C7     5    1   37    0     110.655      1.164      0.002      0.000      0.074
 C7   C71 #12    H72   37    1    5    0     110.439      0.948      0.015      0.010      0.287
 H72  C71 #12    C7     5    1   37    0     110.439      0.948      0.001      0.000      0.074
 C7   C71 #12    H73   37    1    5    0     110.439      0.948      0.015      0.010      0.287
 H73  C71 #12    C7     5    1   37    0     110.439      0.948      0.001      0.000      0.074
 H71  C71 #12    H72    5    1    5    0     107.859     -0.977      0.002     -0.001      0.115
 H72  C71 #12    H71    5    1    5    0     107.859     -0.977      0.001      0.000      0.115
 H71  C71 #12    H73    5    1    5    0     107.862     -0.974      0.002     -0.001      0.115
 H73  C71 #12    H71    5    1    5    0     107.862     -0.974      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     117.616      2.210      0.030     -0.056     -0.342
 C81  N8 #13     C7    37   38   37    0     117.616      2.210      0.025     -0.048     -0.342
 N1   C81 #14    C41   58   37   37    0     119.167     -0.885      0.009     -0.006      0.300
 C41  C81 #14    N1    37   37   58    0     119.167     -0.885      0.028     -0.019      0.300
 N1   C81 #14    N8    58   37   38    0     119.665     -8.697      0.009     -0.059      0.300
 N8   C81 #14    N1    38   37   58    0     119.665     -8.697      0.025     -0.166      0.300
 C41  C81 #14    N8    37   37   38    0     121.168     -4.971      0.028      0.151     -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 =     0.9786


 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        -2.099       0.002      0.025
 C2   N1   H1   C81 #14       37 58 36 37         2.065       0.002      0.025
 C81  N1   H1   C2 #2         37 58 36 37        -1.999       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         1.132       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        43.217       0.164      0.004
 C2   N2   H22  H21 #16       37 40 28 28       -39.633       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         4.080       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         4.273       0.014      0.035
 C4   N4   H41  H42 #19       37 40 28 28       -41.668       0.152      0.004
 C4   N4   H42  H41 #18       37 40 28 28        42.125       0.156      0.004
 H41  N4   H42  C4 #5         28 40 28 37       -42.134       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         0.669       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        -0.114       0.000      0.035
 N1   C81  N8   C41 #7        58 37 38 37         0.114       0.000      0.035
 C41  C81  N8   N1 #1         37 37 38 58        -0.116       0.000      0.035

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.9618


 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     -40.602     1.694   0.000   4.000   0.000
 N1   C2 #2      N2 #3      H22      58  37  40  28     0    -173.695     0.048   0.000   4.000   0.000
 N1   C2 #2      N3 #4      C4       58  37  38  37     0       0.404     0.000   0.000   7.000   0.000
 N1   C81 #14    C41 #7     C4       58  37  37  37     0       0.375     0.000   0.000   7.000   0.000
 N1   C81 #14    C41 #7     N5       58  37  37  38     0     179.596     0.000   0.000   7.000   0.000
 N1   C81 #14    N8 #13     C7       58  37  38  37     0     179.983     0.000   0.000   7.000   0.000
 C2   N1 #1      C81 #14    C41      37  58  37  37     0      -0.283     0.000   0.000   6.000   0.000
 C2   N1 #1      C81 #14    N8       37  58  37  38     0     179.586     0.000   0.000   6.000   0.000
 C2   N3 #4      C4 #5      N4       37  38  37  40     0     174.800     0.058   0.000   7.000   0.000
 C2   N3 #4      C4 #5      C41      37  38  37  37     0      -0.284     0.000   0.000   7.000   0.000
 N2   C2 #2      N1 #1      C81      40  37  58  37     0    -178.834     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     179.122     0.002   0.000   7.000   0.000
 N3   C2 #2      N1 #1      C81      38  37  58  37     0      -0.128     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     140.628     1.610   0.000   4.000   0.000
 N3   C2 #2      N2 #3      H22      38  37  40  28     0       7.535     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     144.248     1.366   0.000   4.000   0.000
 N3   C4 #5      C41 #7     N5       38  37  37  38     0    -179.288     0.001   0.000   7.000   0.000
 N3   C4 #5      C41 #7     C81      38  37  37  37     0      -0.094     0.000   0.000   7.000   0.000
 C4   C41 #7     N5 #8      C6       37  37  38  37     0     179.722     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       5.860     0.073   0.000   7.000   0.000
 N4   C4 #5      C41 #7     C81      40  37  37  37     0    -174.947     0.054   0.000   7.000   0.000
 C41  C4 #5      N4 #6      H41      37  37  40  28     0    -173.651     0.126   0.715   2.628   3.355
 C41  C4 #5      N4 #6      H42      37  37  40  28     0     -40.487     2.539   0.715   2.628   3.355
 C41  N5 #8      C6 #9      C61      37  38  37   1     0     179.564     0.000   0.000   7.000   0.000
 C41  N5 #8      C6 #9      C7       37  38  37  37     0      -0.459     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      -0.151     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     119.335     0.200   0.000   0.000   0.200
 N5   C6 #9      C61 #10    H62      38  37   1   5     0      -0.049     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       0.043     0.000   0.000   7.000   0.000
 C6   N5 #8      C41 #7     C81      37  38  37  37     0       0.570     0.001   0.000   7.000   0.000
 C6   C7 #11     C71 #12    H71      37  37   1   5     0     179.998     0.000   0.000  -0.420   0.391
 C6   C7 #11     C71 #12    H72      37  37   1   5     0      60.640    -0.319   0.000  -0.420   0.391
 C6   C7 #11     C71 #12    H73      37  37   1   5     0     -60.642    -0.319   0.000  -0.420   0.391
 C6   C7 #11     N8 #13     C81      37  37  38  37     0       0.263     0.000   0.000   7.000   0.000
 C61  C6 #9      C7 #11     C71       1  37  37   1     0       0.052     0.000   0.000   7.000   0.000
 C61  C6 #9      C7 #11     N8        1  37  37  38     0    -179.982     0.000   0.000   7.000   0.000
 C7   C6 #9      C61 #10    H61      37  37   1   5     0     -60.641    -0.319   0.000  -0.420   0.391
 C7   C6 #9      C61 #10    H62      37  37   1   5     0     179.974     0.000   0.000  -0.420   0.391
 C7   C6 #9      C61 #10    H63      37  37   1   5     0      60.594    -0.319   0.000  -0.420   0.391
 C71  C7 #11     N8 #13     C81       1  37  38  37     0    -179.770     0.000   0.000   7.000   0.000
 N8   C7 #11     C71 #12    H71      38  37   1   5     0       0.031     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       1.947     0.007   0.000   6.000   0.000

   TOTAL TORSION STRAIN ENERGY =     7.7481


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

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
   -32.678    26.353    49.732   -23.379   -66.555     7.524

 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    5.068    7.253   -2.185   21.468  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   47.645  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   -2.060  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    5.447  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    1.692   -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    2.059   -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  -40.516  4.055  0.068 
 C81 #14    C6 #9       2.718    5.151    7.360   -2.209   10.052  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  -39.803  2.602  0.017 
 H1 #15     C4 #5       3.664   -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      2.486   -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    0.628   -0.324   11.478  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>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


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

 New Subject Molecule:
                                                                       9832115501

 
 
 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>  # 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>  # 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>  # 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>  # 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>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)   -207.43598
 
 Bond Stretching          4.94200
 Angle Bending           10.43857
 Out-of-Plane Bending     2.26718
 Stretch-Bend             0.25072
 Bond Torsion
     Rotatable Bonds     -2.46749
     Ring Bonds           0.00000
     Total Torsion       -2.46749
 Nonbonded
     vdW Repulsion       50.73977
     vdW Attraction     -29.11016
     Net vdW             21.62961
 Electrostatic         -244.49658
 
     RMS gradient =  2.34E-02 Kcal/A
 OPTIMOL>  # anal
 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     0.495     3.830
 C1 #1      O1 #25        41   32     0      1.281    1.261    0.020     0.283     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     0.547     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     0.006     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     0.700     4.137
 C6 #6      N4 #24        57   56     0      1.332    1.383   -0.051     0.876     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     0.109     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     0.151     6.490
 H18 #20    N4 #24        36   56     0      1.004    1.017   -0.013     0.082     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     115.498    114.689      0.809      0.017      1.209
 C2   C1 #1      O3     1   41   32    0     117.768    114.689      3.079      0.246      1.209
 O1   C1 #1      O3    32   41   32    0     126.022    130.600     -4.578      0.560      1.181
 C1   C2 #2      C3    41    1    1    0     110.957     98.422     12.535      1.037      0.330
 C1   C2 #2      H3    41    1    5    0     107.850    108.904     -1.054      0.013      0.525
 C1   C2 #2      N1    41    1    8    0     110.183    103.868      6.315      1.031      1.234
 C3   C2 #2      H3     1    1    5    0     108.681    110.549     -1.868      0.049      0.636
 C3   C2 #2      N1     1    1    8    0     111.252    108.290      2.962      0.146      0.777
 H3   C2 #2      N1     5    1    8    0     107.791    110.297     -2.506      0.091      0.653
 C2   C3 #3      C4     1    1    1    0     118.020    109.608      8.412      1.243      0.851
 C2   C3 #3      H6     1    1    5    0     109.543    110.549     -1.006      0.014      0.636
 C2   C3 #3      H7     1    1    5    0     106.780    110.549     -3.769      0.203      0.636
 C4   C3 #3      H6     1    1    5    0     109.261    110.549     -1.288      0.023      0.636
 C4   C3 #3      H7     1    1    5    0     106.851    110.549     -3.698      0.196      0.636
 H6   C3 #3      H7     5    1    5    0     105.637    108.836     -3.199      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     106.951    110.549     -3.598      0.185      0.636
 C3   C4 #4      H10    1    1    5    0     111.253    110.549      0.704      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     110.194    110.549     -0.355      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     109.483    110.549     -1.066      0.016      0.636
 C4   C5 #5      H13    1    1    5    0     109.273    110.549     -1.276      0.023      0.636
 C4   C5 #5      N3     1    1   56    0     111.822    110.371      1.451      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     110.057    108.223      1.834      0.059      0.814
 H13  C5 #5      N3     5    1   56    0     107.269    108.223     -0.954      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     119.005    120.010     -1.005      0.030      1.342
 N3   C6 #6      N4    56   57   56    0     119.054    120.010     -0.956      0.027      1.342
 C2   N1 #21     H1     1    8   23    0     105.075    109.062     -3.987      0.273      0.763
 C2   N1 #21     H4     1    8   23    0     106.625    109.062     -2.437      0.101      0.763
 H1   N1 #21     H4    23    8   23    0     101.552    105.998     -4.446      0.266      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     120.208    120.649     -0.441      0.003      0.646
 H15  N2 #22     H16   36   56   36    0     119.384    117.534      1.850      0.033      0.450
 C5   N3 #23     C6     1   56   57    0     126.887    119.267      7.620      0.933      0.774
 C5   N3 #23     H14    1   56   36    0     118.261    123.585     -5.324      0.304      0.472
 C6   N3 #23     H14   57   56   36    0     111.089    120.649     -9.560      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     123.010    120.649      2.361      0.078      0.646
 H17  N4 #24     H18   36   56   36    0     116.135    117.534     -1.399      0.019      0.450

     TOTAL ANGLE STRAIN ENERGY =    10.4386


 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     115.498      0.809      0.044      0.045      0.503
 O1   C1 #1      C2    32   41    1    0     115.498      0.809      0.020      0.039      0.943
 C2   C1 #1      O3     1   41   32    0     117.768      3.079      0.044      0.172      0.503
 O3   C1 #1      C2    32   41    1    0     117.768      3.079     -0.002     -0.016      0.943
 O1   C1 #1      O3    32   41   32    0     126.022     -4.578      0.020     -0.154      0.652
 O3   C1 #1      O1    32   41   32    0     126.022     -4.578     -0.002      0.017      0.652
 C1   C2 #2      C3    41    1    1    0     110.957     12.535      0.044      0.071      0.051
 C3   C2 #2      C1     1    1   41    0     110.957     12.535      0.031      0.118      0.122
 C1   C2 #2      H3    41    1    5    0     107.850     -1.054      0.044     -0.014      0.118
 H3   C2 #2      C1     5    1   41    0     107.850     -1.054      0.004     -0.001      0.093
 C1   C2 #2      N1    41    1    8    0     110.183      6.315      0.044      0.211      0.300
 N1   C2 #2      C1     8    1   41    0     110.183      6.315      0.040      0.191      0.300
 C3   C2 #2      H3     1    1    5    0     108.681     -1.868      0.031     -0.033      0.227
 H3   C2 #2      C3     5    1    1    0     108.681     -1.868      0.004     -0.001      0.070
 C3   C2 #2      N1     1    1    8    0     111.252      2.962      0.031      0.031      0.136
 N1   C2 #2      C3     8    1    1    0     111.252      2.962      0.040      0.084      0.282
 H3   C2 #2      N1     5    1    8    0     107.791     -2.506      0.004     -0.001      0.027
 N1   C2 #2      H3     8    1    5    0     107.791     -2.506      0.040     -0.091      0.358
 C2   C3 #3      C4     1    1    1    0     118.020      8.412      0.031      0.133      0.206
 C4   C3 #3      C2     1    1    1    0     118.020      8.412      0.036      0.157      0.206
 C2   C3 #3      H6     1    1    5    0     109.543     -1.006      0.031     -0.018      0.227
 H6   C3 #3      C2     5    1    1    0     109.543     -1.006      0.004     -0.001      0.070
 C2   C3 #3      H7     1    1    5    0     106.780     -3.769      0.031     -0.066      0.227
 H7   C3 #3      C2     5    1    1    0     106.780     -3.769      0.006     -0.004      0.070
 C4   C3 #3      H6     1    1    5    0     109.261     -1.288      0.036     -0.026      0.227
 H6   C3 #3      C4     5    1    1    0     109.261     -1.288      0.004     -0.001      0.070
 C4   C3 #3      H7     1    1    5    0     106.851     -3.698      0.036     -0.076      0.227
 H7   C3 #3      C4     5    1    1    0     106.851     -3.698      0.006     -0.004      0.070
 H6   C3 #3      H7     5    1    5    0     105.637     -3.199      0.004     -0.004      0.115
 H7   C3 #3      H6     5    1    5    0     105.637     -3.199      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     106.951     -3.598      0.036     -0.074      0.227
 H9   C4 #4      C3     5    1    1    0     106.951     -3.598      0.005     -0.003      0.070
 C3   C4 #4      H10    1    1    5    0     111.253      0.704      0.036      0.014      0.227
 H10  C4 #4      C3     5    1    1    0     111.253      0.704      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     110.194     -0.355      0.026     -0.005      0.227
 H10  C4 #4      C5     5    1    1    0     110.194     -0.355      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     109.483     -1.066      0.026     -0.016      0.227
 H12  C5 #5      C4     5    1    1    0     109.483     -1.066      0.002      0.000      0.070
 C4   C5 #5      H13    1    1    5    0     109.273     -1.276      0.026     -0.019      0.227
 H13  C5 #5      C4     5    1    1    0     109.273     -1.276      0.002      0.000      0.070
 C4   C5 #5      N3     1    1   56    0     111.822      1.451      0.026      0.024      0.262
 N3   C5 #5      C4    56    1    1    0     111.822      1.451      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     110.057      1.834      0.002      0.000      0.031
 N3   C5 #5      H12   56    1    5    0     110.057      1.834      0.004      0.008      0.384
 H13  C5 #5      N3     5    1   56    0     107.269     -0.954      0.002      0.000      0.031
 N3   C5 #5      H13   56    1    5    0     107.269     -0.954      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     119.005     -1.005     -0.046      0.050      0.431
 N4   C6 #6      N2    56   57   56    0     119.005     -1.005     -0.051      0.056      0.431
 N3   C6 #6      N4    56   57   56    0     119.054     -0.956     -0.046      0.048      0.431
 N4   C6 #6      N3    56   57   56    0     119.054     -0.956     -0.051      0.053      0.431
 C2   N1 #21     H1     1    8   23    0     105.075     -3.987      0.040     -0.124      0.309
 H1   N1 #21     C2    23    8    1    0     105.075     -3.987      0.010     -0.014      0.135
 C2   N1 #21     H4     1    8   23    0     106.625     -2.437      0.040     -0.076      0.309
 H4   N1 #21     C2    23    8    1    0     106.625     -2.437      0.004     -0.003      0.135
 H1   N1 #21     H4    23    8   23    0     101.552     -4.446      0.010     -0.021      0.190
 H4   N1 #21     H1    23    8   23    0     101.552     -4.446      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     120.208     -0.441     -0.046      0.003      0.068
 H16  N2 #22     C6    36   56   57    0     120.208     -0.441     -0.010      0.001      0.108
 H15  N2 #22     H16   36   56   36    0     119.384      1.850     -0.010     -0.005      0.101
 H16  N2 #22     H15   36   56   36    0     119.384      1.850     -0.010     -0.005      0.101
 C5   N3 #23     C6     1   56   57    0     126.887      7.620      0.004      0.002      0.026
 C6   N3 #23     C5    57   56    1    0     126.887      7.620     -0.046     -0.342      0.386
 C5   N3 #23     H14    1   56   36    0     118.261     -5.324      0.004     -0.012      0.211
 H14  N3 #23     C5    36   56    1    0     118.261     -5.324      0.015      0.008     -0.040
 C6   N3 #23     H14   57   56   36    0     111.089     -9.560     -0.046      0.076      0.068
 H14  N3 #23     C6    36   56   57    0     111.089     -9.560      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     123.010      2.361     -0.051     -0.021      0.068
 H18  N4 #24     C6    36   56   57    0     123.010      2.361     -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 =     0.2507


 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         8.960       0.313      0.178
 N2   C6   N3   N4 #24        56 57 56 56         1.074       0.004      0.158
 N2   C6   N4   N3 #23        56 57 56 56        -1.042       0.004      0.158
 N3   C6   N4   N2 #22        56 57 56 56         1.043       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       -67.228       0.000      0.000
 H1   N1   H4   C2 #2         23  8 23  1        64.393       0.000      0.000
 C6   N2   H15  H16 #18       57 56 36 36         4.567       0.009      0.020
 C6   N2   H16  H15 #17       57 56 36 36        -4.568       0.009      0.020
 H15  N2   H16  C6 #6         36 56 36 57         4.530       0.009      0.020
 C5   N3   C6   H14 #16        1 56 57 36        20.917       0.192      0.020
 C5   N3   H14  C6 #6          1 56 36 57       -18.917       0.157      0.020
 C6   N3   H14  C5 #5         57 56 36  1        17.821       0.139      0.020
 C6   N4   H17  H18 #20       57 56 36 36       -25.336       0.281      0.020
 C6   N4   H18  H17 #19       57 56 36 36        27.842       0.340      0.020
 H17  N4   H18  C6 #6         36 56 36 57       -25.865       0.293      0.020

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     2.2672


 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     -67.621     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     172.151    -0.006   0.000   0.000  -0.141
 C1   C2 #2      N1 #21     H1       41   1   8  23     0      34.506     0.095   0.000  -0.300   0.500
 C1   C2 #2      N1 #21     H4       41   1   8  23     0     -72.764    -0.220   0.000  -0.300   0.500
 C2   C3 #3      C4 #4      C5        1   1   1   1     0      90.213     0.900   0.103   0.681   0.332
 C2   C3 #3      C4 #4      H9        1   1   1   5     0    -151.657     0.017   0.639  -0.630   0.264
 C2   C3 #3      C4 #4      H10       1   1   1   5     0     -35.966     0.452   0.639  -0.630   0.264
 C3   C2 #2      C1 #1      O1        1   1  41  32     0      99.843     1.226   0.000   1.263   0.000
 C3   C2 #2      C1 #1      O3        1   1  41  32     0     -71.083     1.130   0.000   1.263   0.000
 C3   C2 #2      N1 #21     H1        1   1   8  23     0     -88.986     0.238  -0.428   0.323   0.280
 C3   C2 #2      N1 #21     H4        1   1   8  23     0     163.744     0.064  -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     167.540     0.005   0.639  -0.630   0.264
 C3   C4 #4      C5 #5      N3        1   1   1  56     0     -73.854     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      55.429    -1.160  -1.420  -0.092   1.101
 C4   C5 #5      N3 #23     C6        1   1  56  57     0     142.376    -0.084  -0.870   0.775  -0.406
 C4   C5 #5      N3 #23     H14       1   1  56  36     0     -13.712     0.887   0.875   0.668  -0.015
 C5   C4 #4      C3 #3      H6        1   1   1   5     0     -35.756     0.456   0.639  -0.630   0.264
 C5   C4 #4      C3 #3      H7        1   1   1   5     0    -149.596     0.017   0.639  -0.630   0.264
 C5   N3 #23     C6 #6      N2        1  56  57  56     0      19.713     0.662   0.000   6.886  -0.161
 C5   N3 #23     C6 #6      N4        1  56  57  56     0    -161.516     0.657   0.000   6.886  -0.161
 C6   N3 #23     C5 #5      H12      57  56   1   5     0      20.461     0.477   0.952  -0.715  -0.483
 C6   N3 #23     C5 #5      H13      57  56   1   5     0     -97.835    -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    -141.232    -0.076   0.000   0.000  -0.106
 H3   C2 #2      C1 #1      O3        5   1  41  32     0      47.842    -0.010   0.000   0.000  -0.106
 H3   C2 #2      C3 #3      H6        5   1   1   5     0     -60.212    -0.831   0.284  -1.386   0.314
 H3   C2 #2      C3 #3      H7        5   1   1   5     0      53.727    -0.666   0.284  -1.386   0.314
 H3   C2 #2      N1 #21     H4        5   1   8  23     0      44.684    -0.293  -0.152  -0.440   0.357
 H6   C3 #3      C2 #2      N1        5   1   1   8     0    -178.738     0.000  -0.744  -1.235   0.337
 H6   C3 #3      C4 #4      H9        5   1   1   5     0      82.373    -1.105   0.284  -1.386   0.314
 H6   C3 #3      C4 #4      H10       5   1   1   5     0    -161.936    -0.061   0.284  -1.386   0.314
 H7   C3 #3      C2 #2      N1        5   1   1   8     0     -64.799    -1.536  -0.744  -1.235   0.337
 H7   C3 #3      C4 #4      H9        5   1   1   5     0     -31.466     0.030   0.284  -1.386   0.314
 H7   C3 #3      C4 #4      H10       5   1   1   5     0      84.225    -1.105   0.284  -1.386   0.314
 H9   C4 #4      C5 #5      H12       5   1   1   5     0     -69.948    -1.012   0.284  -1.386   0.314
 H9   C4 #4      C5 #5      H13       5   1   1   5     0      49.202    -0.535   0.284  -1.386   0.314
 H9   C4 #4      C5 #5      N3        5   1   1  56     0     167.808     0.032   0.000   0.000   0.324
 H10  C4 #4      C5 #5      H12       5   1   1   5     0     175.112    -0.004   0.284  -1.386   0.314
 H10  C4 #4      C5 #5      H13       5   1   1   5     0     -65.738    -0.945   0.284  -1.386   0.314
 H10  C4 #4      C5 #5      N3        5   1   1  56     0      52.867     0.011   0.000   0.000   0.324
 H12  C5 #5      N3 #23     H14       5   1  56  36     0    -135.627    -0.757  -0.958  -0.629  -0.372
 H13  C5 #5      N3 #23     H14       5   1  56  36     0     106.077    -1.252  -0.958  -0.629  -0.372
 H14  N3 #23     C6 #6      N2       36  56  57  56     0     177.215     0.012   0.000   4.688   0.107
 H14  N3 #23     C6 #6      N4       36  56  57  56     0      -4.013     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    -179.740     0.000   0.000   4.688   0.107
 H16  N2 #22     C6 #6      N3       36  56  57  56     0    -175.682     0.028   0.000   4.688   0.107
 H16  N2 #22     C6 #6      N4       36  56  57  56     0       5.547     0.149   0.000   4.688   0.107
 H17  N4 #24     C6 #6      N2       36  56  57  56     0    -161.535     0.493   0.000   4.688   0.107
 H17  N4 #24     C6 #6      N3       36  56  57  56     0      19.657     0.612   0.000   4.688   0.107
 H18  N4 #24     C6 #6      N2       36  56  57  56     0     -12.219     0.306   0.000   4.688   0.107
 H18  N4 #24     C6 #6      N3       36  56  57  56     0     168.974     0.180   0.000   4.688   0.107
 N1   C2 #2      C1 #1      O1        8   1  41  32     0     -23.821     0.098   0.000   0.600   0.000
 N1   C2 #2      C1 #1      O3        8   1  41  32     0     165.253     0.039   0.000   0.600   0.000

   TOTAL TORSION STRAIN ENERGY =    -2.4675


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

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
  -225.334    21.630    50.740   -29.110  -244.497    -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   32.515  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      3.070   -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       3.037    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       2.583    0.251    0.560   -0.309    0.000  3.276  0.033 
 H14 #16    H1 #7       2.670   -0.021    0.016   -0.038   19.776  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    0.490    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   27.992  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    1.457   -0.735  -26.331  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  -28.901  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  -21.212  3.819  0.068 
 N4 #24     H14 #16     2.365    0.546    1.003   -0.457  -44.869  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  -42.337  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 -121.064  3.767  0.070 
 O1 #25     H1 #7       2.134    0.023    0.126   -0.103  -49.256  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    4.031   -1.439   81.178  3.850  0.070 
 O1 #25     N2 #22      4.185   -0.048    0.012   -0.060   68.211  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  107.744  3.650  0.074 
 O3 #26     C3 #3       3.084    0.309    0.841   -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 -114.112  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   60.103  3.850  0.070 
 O3 #26     N2 #22      3.847   -0.067    0.038   -0.105   74.129  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      3.028    0.217    0.717   -0.499   93.874  3.650  0.074 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


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

 New Subject Molecule:
                                                                       9832115501

 
 
 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>  # 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>  # 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>  # 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>  # 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>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)    278.92570
 
 Bond Stretching          5.21493
 Angle Bending           10.66153
 Out-of-Plane Bending     0.00000
 Stretch-Bend             3.19892
 Bond Torsion
     Rotatable Bonds      0.00000
     Ring Bonds           0.00000
     Total Torsion        0.00000
 Nonbonded
     vdW Repulsion        4.47410
     vdW Attraction      -2.29169
     Net vdW              2.18242
 Electrostatic          257.66791
 
     RMS gradient =  8.26E-03 Kcal/A
 OPTIMOL>  # anal
 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     3.911     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 =     5.2149


 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     126.277    130.600     -4.323      0.499      1.181
 O1   C1 #3      C1F   32   41   41    0     116.862    107.694      9.168      2.416      1.401
 O2   C1 #3      C1F   32   41   41    0     116.862    107.694      9.168      2.416      1.401
 C1   C1F #4     O1F   41   41   32    0     116.862    107.694      9.168      2.416      1.401
 C1   C1F #4     O2F   41   41   32    0     116.862    107.694      9.168      2.416      1.401
 O1F  C1F #4     O2F   32   41   32    0     126.277    130.600     -4.323      0.499      1.181

     TOTAL ANGLE STRAIN ENERGY =    10.6615


 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     126.277     -4.323      0.022     -0.156      0.652
 O2   C1 #3      O1    32   41   32    0     126.277     -4.323      0.022     -0.156      0.652
 O1   C1 #3      C1F   32   41   41    0     116.862      9.168      0.022      0.152      0.300
 C1F  C1 #3      O1    41   41   32    0     116.862      9.168      0.116      0.804      0.300
 O2   C1 #3      C1F   32   41   41    0     116.862      9.168      0.022      0.152      0.300
 C1F  C1 #3      O2    41   41   32    0     116.862      9.168      0.116      0.804      0.300
 C1   C1F #4     O1F   41   41   32    0     116.862      9.168      0.116      0.804      0.300
 O1F  C1F #4     C1    32   41   41    0     116.862      9.168      0.022      0.152      0.300
 C1   C1F #4     O2F   41   41   32    0     116.862      9.168      0.116      0.804      0.300
 O2F  C1F #4     C1    32   41   41    0     116.862      9.168      0.022      0.152      0.300
 O1F  C1F #4     O2F   32   41   32    0     126.277     -4.323      0.022     -0.156      0.652
 O2F  C1F #4     O1F   32   41   32    0     126.277     -4.323      0.022     -0.156      0.652

     TOTAL STRETCH-BEND STRAIN ENERGY =     3.1989


 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
   259.850     2.182     4.474    -2.292   257.668     0.000

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 O1F #5     O1 #1       2.719    1.167    2.141   -0.974   72.861  3.620  0.076 
 O1F #5     O2 #2       3.554   -0.076    0.096   -0.172   55.973  3.620  0.076 
 O2F #6     O1 #1       3.554   -0.076    0.096   -0.172   55.973  3.620  0.076 
 O2F #6     O2 #2       2.719    1.167    2.141   -0.974   72.861  3.620  0.076 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


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

 New Subject Molecule:
                                                                       9832115501

 
 
 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>  # 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>  # 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>  # 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>  # 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>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)    -13.55387
 
 Bond Stretching          2.36723
 Angle Bending            5.89777
 Out-of-Plane Bending     0.02765
 Stretch-Bend             0.02119
 Bond Torsion
     Rotatable Bonds     -8.47137
     Ring Bonds           1.85238
     Total Torsion       -6.61899
 Nonbonded
     vdW Repulsion       39.90402
     vdW Attraction     -24.47977
     Net vdW             15.42425
 Electrostatic          -30.67297
 
     RMS gradient =  1.51E-02 Kcal/A
 OPTIMOL>  # anal
 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     0.020    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     0.273     3.298
 C2 #9      C3 #10        20   20     0      1.551    1.526    0.025     0.163     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      1.095    1.093    0.002     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     0.188     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 =     2.3672


 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      76.976     79.842     -2.866      0.306      1.666
 O2   S2 #3      O3    32   18   32    0     122.333    120.924      1.409      0.068      1.569
 O2   S2 #3      N1    32   18   43    0     107.079    108.548     -1.469      0.075      1.569
 O2   S2 #3      C4    32   18   37    0     108.418    105.280      3.138      0.316      1.497
 O3   S2 #3      N1    32   18   43    0     106.197    108.548     -2.351      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     125.005    123.768      1.237      0.032      0.961
 S2   N1 #7      H1    18   43   28    0     111.259    116.881     -5.622      0.452      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     127.988    123.313      4.675      0.510      1.101
 S1   C1 #8      C2    15    3   20    4      94.706     91.041      3.665      0.386      1.345
 O1   C1 #8      C2     7    3   20    0     137.280    129.492      7.788      0.897      0.713
 N1   C2 #9      C1    43   20    3    0     117.802    116.707      1.095      0.025      0.960
 N1   C2 #9      C3    43   20   20    0     116.122    116.540     -0.418      0.004      0.964
 N1   C2 #9      H2    43   20    5    0     109.232    111.686     -2.454      0.088      0.655
 C1   C2 #9      C3     3   20   20    4      89.927     88.961      0.966      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     111.633    113.940     -2.307      0.067      0.564
 S1   C3 #10     C2    15   20   20    4      91.588     90.483      1.105      0.035      1.324
 S1   C3 #10     H31   15   20    5    0     113.401    114.339     -0.938      0.011      0.562
 S1   C3 #10     H32   15   20    5    0     114.924    114.339      0.585      0.004      0.562
 C2   C3 #10     H31   20   20    5    0     114.381    113.940      0.441      0.002      0.564
 C2   C3 #10     H32   20   20    5    0     114.122    113.940      0.182      0.000      0.564
 H31  C3 #10     H32    5   20    5    0     107.958    109.107     -1.149      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     119.845    113.991      5.854      0.742      1.029
 C5   C4 #11     C9    37   37   37    0     120.765    119.977      0.788      0.009      0.669
 C4   C5 #12     C6    37   37   37    0     119.478    119.977     -0.499      0.004      0.669
 C4   C5 #12     H5    37   37    5    0     120.955    120.571      0.384      0.002      0.563
 C6   C5 #12     H5    37   37    5    0     119.567    120.571     -1.004      0.013      0.563
 C5   C6 #13     C7    37   37   37    0     119.793    119.977     -0.184      0.000      0.669
 C5   C6 #13     H6    37   37    5    0     119.599    120.571     -0.972      0.012      0.563
 C7   C6 #13     H6    37   37    5    0     120.608    120.571      0.037      0.000      0.563
 BR1  C7 #14     C6    13   37   37    0     119.680    118.117      1.563      0.049      0.917
 BR1  C7 #14     C8    13   37   37    0     119.631    118.117      1.514      0.046      0.917
 C6   C7 #14     C8    37   37   37    0     120.687    119.977      0.710      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     119.666    120.571     -0.905      0.010      0.563
 C4   C9 #16     C8    37   37   37    0     119.485    119.977     -0.492      0.004      0.669
 C4   C9 #16     H9    37   37    5    0     120.991    120.571      0.420      0.002      0.563
 C8   C9 #16     H9    37   37    5    0     119.524    120.571     -1.047      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      76.976     -2.866     -0.026      0.056      0.300
 C3   S1 #2      C1    20   15    3    4      76.976     -2.866     -0.007      0.015      0.300
 O2   S2 #3      O3    32   18   32    0     122.333      1.409     -0.005     -0.007      0.404
 O3   S2 #3      O2    32   18   32    0     122.333      1.409     -0.005     -0.007      0.404
 O2   S2 #3      N1    32   18   43    0     107.079     -1.469     -0.005      0.007      0.384
 N1   S2 #3      O2    43   18   32    0     107.079     -1.469     -0.030      0.031      0.281
 O2   S2 #3      C4    32   18   37    0     108.418      3.138     -0.005     -0.011      0.300
 C4   S2 #3      O2    37   18   32    0     108.418      3.138      0.003      0.008      0.300
 O3   S2 #3      N1    32   18   43    0     106.197     -2.351     -0.005      0.012      0.384
 N1   S2 #3      O3    43   18   32    0     106.197     -2.351     -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     125.005      1.237     -0.030     -0.046      0.500
 C2   N1 #7      S2    20   43   18    0     125.005      1.237      0.019      0.018      0.300
 S2   N1 #7      H1    18   43   28    0     111.259     -5.622     -0.030      0.146      0.350
 H1   N1 #7      S2    28   43   18    0     111.259     -5.622     -0.006      0.004      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     127.988      4.675     -0.026     -0.153      0.500
 O1   C1 #8      S1     7    3   15    0     127.988      4.675     -0.011     -0.039      0.300
 S1   C1 #8      C2    15    3   20    4      94.706      3.665     -0.026     -0.120      0.500
 C2   C1 #8      S1    20    3   15    4      94.706      3.665      0.035      0.097      0.300
 O1   C1 #8      C2     7    3   20    0     137.280      7.788     -0.011     -0.188      0.865
 C2   C1 #8      O1    20    3    7    0     137.280      7.788      0.035     -0.124     -0.181
 N1   C2 #9      C1    43   20    3    0     117.802      1.095      0.019      0.016      0.300
 C1   C2 #9      N1     3   20   43    0     117.802      1.095      0.035      0.029      0.300
 N1   C2 #9      C3    43   20   20    0     116.122     -0.418      0.019     -0.006      0.300
 C3   C2 #9      N1    20   20   43    0     116.122     -0.418      0.025     -0.008      0.300
 N1   C2 #9      H2    43   20    5    0     109.232     -2.454      0.019     -0.035      0.300
 H2   C2 #9      N1     5   20   43    0     109.232     -2.454      0.007     -0.004      0.100
 C1   C2 #9      C3     3   20   20    4      89.927      0.966      0.035      0.052      0.607
 C3   C2 #9      C1    20   20    3    4      89.927      0.966      0.025      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     111.633     -2.307      0.025     -0.012      0.079
 H2   C2 #9      C3     5   20   20    0     111.633     -2.307      0.007     -0.004      0.101
 S1   C3 #10     C2    15   20   20    4      91.588      1.105     -0.007     -0.010      0.500
 C2   C3 #10     S1    20   20   15    4      91.588      1.105      0.025      0.021      0.300
 S1   C3 #10     H31   15   20    5    0     113.401     -0.938     -0.007      0.006      0.350
 H31  C3 #10     S1     5   20   15    0     113.401     -0.938      0.003      0.000      0.050
 S1   C3 #10     H32   15   20    5    0     114.924      0.585     -0.007     -0.004      0.350
 H32  C3 #10     S1     5   20   15    0     114.924      0.585      0.002      0.000      0.050
 C2   C3 #10     H31   20   20    5    0     114.381      0.441      0.025      0.002      0.079
 H31  C3 #10     C2     5   20   20    0     114.381      0.441      0.003      0.000      0.101
 C2   C3 #10     H32   20   20    5    0     114.122      0.182      0.025      0.001      0.079
 H32  C3 #10     C2     5   20   20    0     114.122      0.182      0.002      0.000      0.101
 H31  C3 #10     H32    5   20    5    0     107.958     -1.149      0.003     -0.002      0.182
 H32  C3 #10     H31    5   20    5    0     107.958     -1.149      0.002     -0.001      0.182
 S2   C4 #11     C5    18   37   37    0     119.362      5.371      0.003      0.022      0.500
 C5   C4 #11     S2    37   37   18    0     119.362      5.371      0.025      0.099      0.300
 S2   C4 #11     C9    18   37   37    0     119.845      5.854      0.003      0.023      0.500
 C9   C4 #11     S2    37   37   18    0     119.845      5.854      0.025      0.110      0.300
 C5   C4 #11     C9    37   37   37    0     120.765      0.788      0.025     -0.020     -0.411
 C9   C4 #11     C5    37   37   37    0     120.765      0.788      0.025     -0.020     -0.411
 C4   C5 #12     C6    37   37   37    0     119.478     -0.499      0.025      0.013     -0.411
 C6   C5 #12     C4    37   37   37    0     119.478     -0.499      0.022      0.011     -0.411
 C4   C5 #12     H5    37   37    5    0     120.955      0.384      0.025      0.006      0.250
 H5   C5 #12     C4     5   37   37    0     120.955      0.384      0.004      0.001      0.279
 C6   C5 #12     H5    37   37    5    0     119.567     -1.004      0.022     -0.014      0.250
 H5   C5 #12     C6     5   37   37    0     119.567     -1.004      0.004     -0.003      0.279
 C5   C6 #13     C7    37   37   37    0     119.793     -0.184      0.022      0.004     -0.411
 C7   C6 #13     C5    37   37   37    0     119.793     -0.184      0.022      0.004     -0.411
 C5   C6 #13     H6    37   37    5    0     119.599     -0.972      0.022     -0.014      0.250
 H6   C6 #13     C5     5   37   37    0     119.599     -0.972      0.003     -0.002      0.279
 C7   C6 #13     H6    37   37    5    0     120.608      0.037      0.022      0.001      0.250
 H6   C6 #13     C7     5   37   37    0     120.608      0.037      0.003      0.000      0.279
 BR1  C7 #14     C6    13   37   37    0     119.680      1.563      0.000     -0.001      0.500
 C6   C7 #14     BR1   37   37   13    0     119.680      1.563      0.022      0.025      0.300
 BR1  C7 #14     C8    13   37   37    0     119.631      1.514      0.000     -0.001      0.500
 C8   C7 #14     BR1   37   37   13    0     119.631      1.514      0.022      0.025      0.300
 C6   C7 #14     C8    37   37   37    0     120.687      0.710      0.022     -0.016     -0.411
 C8   C7 #14     C6    37   37   37    0     120.687      0.710      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     119.666     -0.905      0.022     -0.013      0.250
 H8   C8 #15     C9     5   37   37    0     119.666     -0.905      0.003     -0.002      0.279
 C4   C9 #16     C8    37   37   37    0     119.485     -0.492      0.025      0.013     -0.411
 C8   C9 #16     C4    37   37   37    0     119.485     -0.492      0.022      0.011     -0.411
 C4   C9 #16     H9    37   37    5    0     120.991      0.420      0.025      0.007      0.250
 H9   C9 #16     C4     5   37   37    0     120.991      0.420      0.004      0.001      0.279
 C8   C9 #16     H9    37   37    5    0     119.524     -1.047      0.022     -0.015      0.250
 H9   C9 #16     C8     5   37   37    0     119.524     -1.047      0.004     -0.003      0.279

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.0212


 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        26.218       0.000      0.000
 S2   N1   H1   C2 #9         18 43 28 20       -22.848       0.000      0.000
 C2   N1   H1   S2 #3         20 43 28 18        24.113       0.000      0.000
 S1   C1   O1   C2 #9         15  3  7 20        -1.574       0.007      0.130
 S1   C1   C2   O1 #4         15  3 20  7         1.245       0.004      0.130
 O1   C1   C2   S1 #2          7  3 20 15        -1.829       0.010      0.130
 S2   C4   C5   C9 #16        18 37 37 37        -1.636       0.002      0.035
 S2   C4   C9   C5 #12        18 37 37 37         1.644       0.002      0.035
 C5   C4   C9   S2 #3         37 37 37 18        -1.659       0.002      0.035
 C4   C5   C6   H5 #21        37 37 37  5        -0.208       0.000      0.015
 C4   C5   H5   C6 #13        37 37  5 37         0.212       0.000      0.015
 C6   C5   H5   C4 #11        37 37  5 37        -0.209       0.000      0.015
 C5   C6   C7   H6 #22        37 37 37  5        -0.103       0.000      0.015
 C5   C6   H6   C7 #14        37 37  5 37         0.103       0.000      0.015
 C7   C6   H6   C5 #12        37 37  5 37        -0.104       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         0.314       0.000      0.035
 C7   C8   C9   H8 #23        37 37 37  5         0.231       0.000      0.015
 C7   C8   H8   C9 #16        37 37  5 37        -0.233       0.000      0.015
 C9   C8   H8   C7 #14        37 37  5 37         0.231       0.000      0.015
 C4   C9   C8   H9 #24        37 37 37  5        -0.250       0.000      0.015
 C4   C9   H9   C8 #15        37 37  5 37         0.254       0.000      0.015
 C8   C9   H9   C4 #11        37 37  5 37        -0.250       0.000      0.015

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0276


 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    -179.955     0.000   0.000   7.000   0.000
 BR1  C7 #14     C6 #13     H6       13  37  37   5     0       0.165     0.000   0.000   7.000   0.000
 BR1  C7 #14     C8 #15     C9       13  37  37  37     0    -179.983     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    -141.045    -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      91.991    -0.166   0.000   0.000  -0.300
 S1   C3 #10     C2 #9      N1       15  20  20  43     0     141.296     0.144   0.000   0.000   0.200
 S1   C3 #10     C2 #9      C1       15  20  20   3     4      20.040     0.000   0.000   0.000   0.000
 S1   C3 #10     C2 #9      H2       15  20  20   5     0     -92.609     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     154.266     0.116   0.000   0.000   0.297
 S2   N1 #7      C2 #9      H2       18  43  20   5     0      26.970     0.172   0.000   0.000   0.297
 S2   C4 #11     C5 #12     C6       18  37  37  37     0     179.570     0.000   0.000   7.000   0.000
 S2   C4 #11     C5 #12     H5       18  37  37   5     0      -0.673     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       0.208     0.000   0.000   7.000   0.000
 O1   C1 #8      S1 #2      C3        7   3  15  20     0    -159.887     0.168   0.000   1.423   0.000
 O1   C1 #8      C2 #9      N1        7   3  20  43     0      37.120     0.273   0.000   0.400   0.400
 O1   C1 #8      C2 #9      C3        7   3  20  20     0     156.926     0.000   0.000   0.000   0.000
 O1   C1 #8      C2 #9      H2        7   3  20   5     0     -89.845    -0.065   0.000   0.000  -0.131
 O2   S2 #3      N1 #7      C2       32  18  43  20     0     -61.154     0.000   0.000   0.000   0.350
 O2   S2 #3      N1 #7      H1       32  18  43  28     0     147.142     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      12.103    -0.764  -0.173  -0.965  -0.610
 O3   S2 #3      N1 #7      C2       32  18  43  20     0     166.633     0.041   0.000   0.000   0.350
 O3   S2 #3      N1 #7      H1       32  18  43  28     0      14.930     0.542   0.528   0.342   0.000
 O3   S2 #3      C4 #11     C5       32  18  37  37     0     -31.341    -0.705  -0.173  -0.965  -0.610
 O3   S2 #3      C4 #11     C9       32  18  37  37     0     146.773    -0.660  -0.173  -0.965  -0.610
 N1   S2 #3      C4 #11     C5       43  18  37  37     0      80.789    -1.664   0.228  -1.741  -0.371
 N1   S2 #3      C4 #11     C9       43  18  37  37     0    -101.097    -1.872   0.228  -1.741  -0.371
 N1   C2 #9      C3 #10     H31      43  20  20   5     0      24.630     0.128   0.000   0.000   0.200
 N1   C2 #9      C3 #10     H32      43  20  20   5     0    -100.389     0.152   0.000   0.000   0.200
 C1   S1 #2      C3 #10     C2        3  15  20  20     4     -18.644     0.262   0.000   0.000   0.336
 C1   S1 #2      C3 #10     H31       3  15  20   5     0      98.871     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      49.238     0.023   0.000   0.000   0.297
 C1   C2 #9      C3 #10     H31       3  20  20   5     0     -96.626     0.056   0.000   0.000   0.083
 C1   C2 #9      C3 #10     H32       3  20  20   5     0     138.355     0.065   0.000   0.000   0.083
 C2   N1 #7      S2 #3      C4       20  43  18  37     0      53.022     0.012   0.000   0.000   0.350
 C2   C1 #8      S1 #2      C3       20   3  15  20     4      18.533     0.144   0.000   1.423   0.000
 C3   C2 #9      N1 #7      H1       20  20  43  28     0     -55.652     0.004   0.000   0.000   0.297
 C4   S2 #3      N1 #7      H1       37  18  43  28     0     -98.681    -3.951  -2.014  -1.646  -2.068
 C4   C5 #12     C6 #13     C7       37  37  37  37     0      -0.603     0.001   0.000   7.000   0.000
 C4   C5 #12     C6 #13     H6       37  37  37   5     0     179.278     0.001   0.000   7.000   0.000
 C4   C9 #16     C8 #15     C7       37  37  37  37     0       0.480     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      -1.413     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      -0.316     0.000   0.000   7.000   0.000
 C6   C5 #12     C4 #11     C9       37  37  37  37     0       1.474     0.005   0.000   7.000   0.000
 C6   C7 #14     C8 #15     C9       37  37  37  37     0       0.378     0.000   0.000   7.000   0.000
 C6   C7 #14     C8 #15     H8       37  37  37   5     0    -179.354     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    -179.232     0.001   0.000   7.000   0.000
 C8   C7 #14     C6 #13     H6       37  37  37   5     0     179.804     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     177.052     0.002   0.000   0.000   0.297
 H2   C2 #9      C3 #10     H31       5  20  20   5     0     150.725     0.204   0.000   0.000   0.424
 H2   C2 #9      C3 #10     H32       5  20  20   5     0      25.706     0.259   0.000   0.000   0.424
 H5   C5 #12     C6 #13     H6        5  37  37   5     0      -0.482     0.000   0.000   7.000   0.000
 H8   C8 #15     C9 #16     H9        5  37  37   5     0       0.502     0.001   0.000   7.000   0.000

   TOTAL TORSION STRAIN ENERGY =    -6.6190


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

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
   -23.720    15.424    39.904   -24.480   -30.673    -8.471

 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       3.255    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    4.199    6.123   -1.924   -0.088  4.193  0.068 
 C8 #15     S2 #3       4.049   -0.133    0.157   -0.290  -13.188  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    3.866    5.689   -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    8.113  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       3.607   -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    5.694   -1.824    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    0.157   -0.150   23.283  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    0.775    1.381   -0.606    0.000  3.929  0.044 
 H2 #18     S2 #3       2.907    0.338    0.807   -0.470    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   18.367  3.643  0.054 
 H5 #21     O3 #6       2.671    0.237    0.547   -0.310  -11.898  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>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


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

 New Subject Molecule:
                                                                       9832115501

 
 
 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>  # 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>  # 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>  # 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>  # 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>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     18.75343
 
 Bond Stretching          3.64137
 Angle Bending           20.30536
 Out-of-Plane Bending     0.34472
 Stretch-Bend            -1.74791
 Bond Torsion
     Rotatable Bonds      1.98188
     Ring Bonds           8.55241
     Total Torsion       10.53430
 Nonbonded
     vdW Repulsion       42.92563
     vdW Attraction     -33.65208
     Net vdW              9.27355
 Electrostatic          -23.59796
 
     RMS gradient =  2.59E-02 Kcal/A
 OPTIMOL>  # anal
 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     0.364     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     0.079     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     0.002    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     0.079     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     0.002    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     0.364     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     0.079     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     0.079     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     0.002    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     0.002    16.582

      TOTAL BOND STRAIN ENERGY =     3.6414


 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     136.651    132.225      4.426      0.313      0.751
 C2   C1 #1      C1B   30   30   30    8      86.474     93.732     -7.258      1.493      1.230
 C3   C1 #1      C1B    2   30   30    1     136.651    132.225      4.426      0.313      0.751
 C1   C2 #2      C8    30   30    2    1     136.650    132.225      4.425      0.312      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     136.653    132.225      4.428      0.313      0.751
 C1   C3 #3      C4    30    2    4    1     122.734    126.938     -4.204      0.327      0.819
 C1   C3 #3      C6    30    2    4    1     122.734    126.938     -4.204      0.327      0.819
 C4   C3 #3      C6     4    2    4    2     113.978    124.158    -10.180      2.025      0.832
 C3   C4 #4      N5     2    4   42    1     176.326    180.000     -3.674      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     122.734    126.938     -4.204      0.327      0.819
 C2   C8 #8      C11   30    2    4    1     122.733    126.938     -4.205      0.327      0.819
 C9   C8 #8      C11    4    2    4    2     113.978    124.158    -10.180      2.024      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     176.325    180.000     -3.675      0.140      0.474
 C1   C1B #13    C2B   30   30   30    8      86.474     93.732     -7.258      1.493      1.230
 C1   C1B #13    C3B   30   30    2    1     136.651    132.225      4.426      0.313      0.751
 C2B  C1B #13    C3B   30   30    2    1     136.651    132.225      4.426      0.313      0.751
 C2   C2B #14    C1B   30   30   30    8      86.474     93.732     -7.258      1.492      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     136.650    132.225      4.425      0.312      0.751
 C1B  C3B #15    C4B   30    2    4    1     122.734    126.938     -4.204      0.327      0.819
 C1B  C3B #15    C6B   30    2    4    1     122.734    126.938     -4.204      0.327      0.819
 C4B  C3B #15    C6B    4    2    4    2     113.978    124.158    -10.180      2.025      0.832
 C2B  C8B #16    C9B   30    2    4    1     122.734    126.938     -4.204      0.327      0.819
 C2B  C8B #16    C11B  30    2    4    1     122.735    126.938     -4.203      0.327      0.819
 C9B  C8B #16    C11B   4    2    4    2     113.976    124.158    -10.182      2.025      0.832
 C3B  C4B #17    N5B    2    4   42    1     176.327    180.000     -3.673      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     176.325    180.000     -3.675      0.140      0.474

     TOTAL ANGLE STRAIN ENERGY =    20.3054


 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     136.651      4.426      0.033      0.109      0.300
 C3   C1 #1      C2     2   30   30    2     136.651      4.426      0.026      0.085      0.300
 C2   C1 #1      C1B   30   30   30   11      86.474     -7.258      0.033     -0.179      0.300
 C1B  C1 #1      C2    30   30   30   11      86.474     -7.258      0.033     -0.178      0.300
 C3   C1 #1      C1B    2   30   30    2     136.651      4.426      0.026      0.085      0.300
 C1B  C1 #1      C3    30   30    2    2     136.651      4.426      0.033      0.109      0.300
 C1   C2 #2      C8    30   30    2    2     136.650      4.425      0.033      0.109      0.300
 C8   C2 #2      C1     2   30   30    2     136.650      4.425      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     136.653      4.428      0.026      0.085      0.300
 C2B  C2 #2      C8    30   30    2    2     136.653      4.428      0.033      0.109      0.300
 C1   C3 #3      C4    30    2    4    1     122.734     -4.204      0.026     -0.081      0.300
 C4   C3 #3      C1     4    2   30    1     122.734     -4.204      0.014     -0.045      0.300
 C1   C3 #3      C6    30    2    4    1     122.734     -4.204      0.026     -0.081      0.300
 C6   C3 #3      C1     4    2   30    1     122.734     -4.204      0.014     -0.045      0.300
 C4   C3 #3      C6     4    2    4    3     113.978    -10.180      0.014     -0.108      0.300
 C6   C3 #3      C4     4    2    4    3     113.978    -10.180      0.014     -0.108      0.300
 C2   C8 #8      C9    30    2    4    1     122.734     -4.204      0.026     -0.081      0.300
 C9   C8 #8      C2     4    2   30    1     122.734     -4.204      0.014     -0.045      0.300
 C2   C8 #8      C11   30    2    4    1     122.733     -4.205      0.026     -0.081      0.300
 C11  C8 #8      C2     4    2   30    1     122.733     -4.205      0.014     -0.045      0.300
 C9   C8 #8      C11    4    2    4    3     113.978    -10.180      0.014     -0.108      0.300
 C11  C8 #8      C9     4    2    4    3     113.978    -10.180      0.014     -0.108      0.300
 C1   C1B #13    C2B   30   30   30   11      86.474     -7.258      0.033     -0.178      0.300
 C2B  C1B #13    C1    30   30   30   11      86.474     -7.258      0.033     -0.179      0.300
 C1   C1B #13    C3B   30   30    2    2     136.651      4.426      0.033      0.109      0.300
 C3B  C1B #13    C1     2   30   30    2     136.651      4.426      0.026      0.085      0.300
 C2B  C1B #13    C3B   30   30    2    2     136.651      4.426      0.033      0.109      0.300
 C3B  C1B #13    C2B    2   30   30    2     136.651      4.426      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     136.650      4.425      0.033      0.109      0.300
 C8B  C2B #14    C1B    2   30   30    2     136.650      4.425      0.026      0.085      0.300
 C1B  C3B #15    C4B   30    2    4    1     122.734     -4.204      0.026     -0.081      0.300
 C4B  C3B #15    C1B    4    2   30    1     122.734     -4.204      0.014     -0.045      0.300
 C1B  C3B #15    C6B   30    2    4    1     122.734     -4.204      0.026     -0.081      0.300
 C6B  C3B #15    C1B    4    2   30    1     122.734     -4.204      0.014     -0.045      0.300
 C4B  C3B #15    C6B    4    2    4    3     113.978    -10.180      0.014     -0.108      0.300
 C6B  C3B #15    C4B    4    2    4    3     113.978    -10.180      0.014     -0.108      0.300
 C2B  C8B #16    C9B   30    2    4    1     122.734     -4.204      0.026     -0.081      0.300
 C9B  C8B #16    C2B    4    2   30    1     122.734     -4.204      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     113.976    -10.182      0.014     -0.109      0.300
 C11B C8B #16    C9B    4    2    4    3     113.976    -10.182      0.014     -0.108      0.300

     TOTAL STRETCH-BEND STRAIN ENERGY =    -1.7479


 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        -5.056       0.006      0.010
 C2   C1   C1B  C3 #3         30 30 30  2         3.475       0.003      0.010
 C3   C1   C1B  C2 #2          2 30 30 30        -5.056       0.006      0.010
 C1   C2   C8   C2B #14       30 30  2 30        -5.052       0.006      0.010
 C1   C2   C2B  C8 #8         30 30 30  2         3.472       0.003      0.010
 C8   C2   C2B  C1 #1          2 30 30 30        -5.052       0.006      0.010
 C1   C3   C4   C6 #6         30  2  4  4        -7.612       0.025      0.020
 C1   C3   C6   C4 #4         30  2  4  4         7.612       0.025      0.020
 C4   C3   C6   C1 #1          4  2  4 30        -7.005       0.022      0.020
 C2   C8   C9   C11 #11       30  2  4  4        -7.612       0.025      0.020
 C2   C8   C11  C9 #9         30  2  4  4         7.612       0.025      0.020
 C9   C8   C11  C2 #2          4  2  4 30        -7.005       0.022      0.020
 C1   C1B  C2B  C3B #15       30 30 30  2        -3.475       0.003      0.010
 C1   C1B  C3B  C2B #14       30 30  2 30         5.057       0.006      0.010
 C2B  C1B  C3B  C1 #1         30 30  2 30        -5.057       0.006      0.010
 C2   C2B  C1B  C8B #16       30 30 30  2        -3.472       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        -7.612       0.025      0.020
 C1B  C3B  C6B  C4B #17       30  2  4  4         7.612       0.025      0.020
 C4B  C3B  C6B  C1B #13        4  2  4 30        -7.005       0.022      0.020
 C2B  C8B  C9B  C11B #20      30  2  4  4        -7.614       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        -7.007       0.022      0.020

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.3447


 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       0.845     0.003   0.000  12.000   0.000
 C1   C2 #2      C8 #8      C11      30  30   2   4     0     171.784     0.245   0.000  12.000   0.000
 C1   C2 #2      C2B #14    C1B      30  30  30  30     4     -27.857     0.393   0.000   1.800   0.000
 C1   C2 #2      C2B #14    C8B      30  30  30   2     1     147.082     0.532   0.000   1.800   0.000
 C1   C1B #13    C2B #14    C2       30  30  30  30     4      27.857     0.393   0.000   1.800   0.000
 C1   C1B #13    C2B #14    C8B      30  30  30   2     1    -147.082     0.532   0.000   1.800   0.000
 C1   C1B #13    C3B #15    C4B      30  30   2   4     0    -171.781     0.245   0.000  12.000   0.000
 C1   C1B #13    C3B #15    C6B      30  30   2   4     0      -0.841     0.003   0.000  12.000   0.000
 C2   C1 #1      C3 #3      C4       30  30   2   4     0       0.843     0.003   0.000  12.000   0.000
 C2   C1 #1      C3 #3      C6       30  30   2   4     0     171.782     0.245   0.000  12.000   0.000
 C2   C1 #1      C1B #13    C2B      30  30  30  30     4     -27.857     0.393   0.000   1.800   0.000
 C2   C1 #1      C1B #13    C3B      30  30  30   2     1     147.077     0.532   0.000   1.800   0.000
 C2   C2B #14    C1B #13    C3B      30  30  30   2     1    -147.076     0.532   0.000   1.800   0.000
 C2   C2B #14    C8B #16    C9B      30  30   2   4     0    -171.785     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      37.984     0.682   0.000   1.800   0.000
 C3   C1 #1      C2 #2      C2B       2  30  30  30     1    -147.077     0.532   0.000   1.800   0.000
 C3   C1 #1      C1B #13    C2B       2  30  30  30     1     147.078     0.532   0.000   1.800   0.000
 C3   C1 #1      C1B #13    C3B       2  30  30   2     1     -37.988     0.682   0.000   1.800   0.000
 C4   C3 #3      C1 #1      C1B       4   2  30  30     0    -171.781     0.245   0.000  12.000   0.000
 C6   C3 #3      C1 #1      C1B       4   2  30  30     0      -0.842     0.003   0.000  12.000   0.000
 C8   C2 #2      C1 #1      C1B       2  30  30  30     1    -147.082     0.532   0.000   1.800   0.000
 C8   C2 #2      C2B #14    C1B       2  30  30  30     1     147.082     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    -171.785     0.245   0.000  12.000   0.000
 C11  C8 #8      C2 #2      C2B       4   2  30  30     0      -0.846     0.003   0.000  12.000   0.000
 C1B  C1 #1      C2 #2      C2B      30  30  30  30     4      27.857     0.393   0.000   1.800   0.000
 C1B  C2B #14    C8B #16    C9B      30  30   2   4     0       0.846     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       0.842     0.003   0.000  12.000   0.000
 C2B  C1B #13    C3B #15    C6B      30  30   2   4     0     171.781     0.245   0.000  12.000   0.000
 C3B  C1B #13    C2B #14    C8B       2  30  30   2     1      37.984     0.682   0.000   1.800   0.000

   TOTAL TORSION STRAIN ENERGY =    10.5343


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

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
   -12.343     9.274    42.926   -33.652   -23.598     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  -19.572  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       3.438    0.096    0.482   -0.385  -19.572  4.032  0.068 
 N7 #7      N5 #5       4.373   -0.051    0.016   -0.067   23.304  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    1.069   -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   29.739  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       3.438    0.096    0.482   -0.385  -19.572  4.032  0.068 
 N12 #12    N10 #10     4.372   -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    1.069   -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  -25.806  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  -19.572  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     3.438    0.096    0.482   -0.385  -19.572  4.032  0.068 
 N7B #22    N5B #21     4.373   -0.051    0.016   -0.067   23.304  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  -25.805  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     3.416    0.024    0.361   -0.337   29.739  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  -25.806  4.032  0.068 
 N12B #24   N12 #12     3.415    0.024    0.361   -0.337   29.740  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     3.438    0.096    0.482   -0.385  -19.572  4.032  0.068 
 N12B #24   N10B #23    4.372   -0.051    0.016   -0.067   23.304  3.890  0.072 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


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

 New Subject Molecule:
                                                                       9832115501

 
 
 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>  # 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>  # 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>  # 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>  # 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>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     52.60970
 
 Bond Stretching          4.74997
 Angle Bending           20.68285
 Out-of-Plane Bending    -4.39082
 Stretch-Bend             0.13684
 Bond Torsion
     Rotatable Bonds      3.00784
     Ring Bonds          21.64335
     Total Torsion       24.65119
 Nonbonded
     vdW Repulsion      117.61223
     vdW Attraction     -69.43040
     Net vdW             48.18183
 Electrostatic          -41.40216
 
     RMS gradient =  1.55E-02 Kcal/A
 OPTIMOL>  # anal
 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     0.279     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     0.055     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     0.133     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      1.518    1.482    0.036     0.384     4.539
 S9 #9      C10 #10       17    2     0      1.793    1.773    0.020     0.092     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     0.026     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     0.017     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     0.311     5.573
 C28 #28    C33 #33       37   37     0      1.404    1.374    0.030     0.334     5.573
 C29 #29    C30 #30       37   37     0      1.397    1.374    0.023     0.210     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     0.426     4.705
 C32 #32    C33 #33       37   37     0      1.397    1.374    0.023     0.198     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 =     4.7500


 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     108.200    111.544     -3.344      0.284      1.132
 C2   N1 #1      C7     2   10    3    0     119.715    120.703     -0.988      0.022      1.000
 C5   N1 #1      C7    20   10    3    4      93.191     93.349     -0.158      0.001      1.371
 N1   C2 #2      C3    10    2    2    0     111.889    120.828     -8.939      1.866      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     126.974    111.297     15.677      2.615      0.545
 C2   C3 #3      C4     2    2    1    0     111.151    122.141    -10.990      1.916      0.672
 C2   C3 #3      S9     2    2   17    0     125.525    117.167      8.358      1.409      0.977
 C4   C3 #3      S9     1    2   17    0     123.267    121.868      1.399      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     111.344    110.292      1.052      0.015      0.632
 C3   C4 #4      H2     2    1    5    0     111.004    110.292      0.712      0.007      0.632
 C5   C4 #4      H1    20    1    5    0     112.396    111.000      1.396      0.030      0.706
 C5   C4 #4      H2    20    1    5    0     110.631    111.000     -0.369      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     105.896    110.057     -4.161      0.430      1.100
 N1   C5 #5      C6    10   20   30    4      85.996     86.657     -0.661      0.015      1.507
 N1   C5 #5      H3    10   20    5    0     111.018    112.010     -0.992      0.014      0.663
 C4   C5 #5      C6     1   20   30    0     120.308    115.220      5.088      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     115.910    116.038     -0.128      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     136.749    132.187      4.562      0.321      0.727
 C7   C6 #6      C8     3   30    2    1     135.019    128.756      6.263      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     132.975    127.152      5.823      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     122.545    124.605     -2.060      0.078      0.826
 C6   C8 #8      C18   30    2    1    0     124.632    124.605      0.027      0.000      0.826
 C17  C8 #8      C18    1    2    1    0     112.823    118.043     -5.220      0.466      0.752
 C3   S9 #9      C10    2   17    2    0      99.708     97.901      1.807      0.093      1.313
 C3   S9 #9      O16    2   17    7    0     104.654    105.412     -0.758      0.019      1.478
 C10  S9 #9      O16    2   17    7    0     105.861    105.412      0.449      0.007      1.478
 S9   C10 #10    C11   17    2    2    0     119.627    117.167      2.460      0.127      0.977
 S9   C10 #10    H4    17    2    5    0     119.202    124.000     -4.798      0.257      0.492
 C11  C10 #10    H4     2    2    5    0     121.167    121.004      0.163      0.000      0.535
 C10  C11 #11    N12    2    2   10    0     122.491    120.828      1.663      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     115.823    114.859      0.964      0.014      0.667
 C11  N12 #12    C13    2   10    3    0     122.912    120.703      2.209      0.105      1.000
 C11  N12 #12    H6     2   10   28    0     118.619    118.553      0.066      0.000      0.638
 C13  N12 #12    H6     3   10   28    0     118.468    120.277     -1.809      0.042      0.575
 N12  C13 #13    O14   10    3    7    0     124.574    127.152     -2.578      0.134      0.907
 N12  C13 #13    C15   10    3    1    0     113.599    112.735      0.864      0.016      0.984
 O14  C13 #13    C15    7    3    1    0     121.799    124.410     -2.611      0.143      0.938
 C13  C15 #15    H7     3    1    5    0     111.506    108.385      3.121      0.136      0.650
 C13  C15 #15    H8     3    1    5    0     109.157    108.385      0.772      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     109.258    108.836      0.422      0.002      0.516
 H7   C15 #15    H9     5    1    5    0     108.063    108.836     -0.773      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     110.147    110.292     -0.145      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     110.167    110.292     -0.125      0.000      0.632
 H10  C17 #17    H11    5    1    5    0     107.486    108.836     -1.350      0.021      0.516
 H10  C17 #17    H12    5    1    5    0     108.450    108.836     -0.386      0.002      0.516
 H11  C17 #17    H12    5    1    5    0     107.633    108.836     -1.203      0.017      0.516
 C8   C18 #18    O19    2    1    6    0     110.980    108.699      2.281      0.121      1.074
 C8   C18 #18    H13    2    1    5    0     108.969    110.292     -1.323      0.024      0.632
 C8   C18 #18    H14    2    1    5    0     108.925    110.292     -1.367      0.026      0.632
 O19  C18 #18    H13    6    1    5    0     109.274    108.577      0.697      0.008      0.781
 O19  C18 #18    H14    6    1    5    0     109.027    108.577      0.450      0.003      0.781
 H13  C18 #18    H14    5    1    5    0     109.650    108.836      0.814      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     125.364    124.425      0.939      0.022      1.155
 O19  C20 #20    C22    6    3    1    0     109.968    109.716      0.252      0.001      1.043
 O21  C20 #20    C22    7    3    1    0     124.667    124.410      0.257      0.001      0.938
 C20  C22 #22    H15    3    1    5    0     109.818    108.385      1.433      0.029      0.650
 C20  C22 #22    H16    3    1    5    0     109.362    108.385      0.977      0.014      0.650
 C20  C22 #22    H17    3    1    5    0     109.789    108.385      1.404      0.028      0.650
 H15  C22 #22    H16    5    1    5    0     108.581    108.836     -0.255      0.001      0.516
 H15  C22 #22    H17    5    1    5    0     110.600    108.836      1.764      0.035      0.516
 H16  C22 #22    H17    5    1    5    0     108.659    108.836     -0.177      0.000      0.516
 C2   C24 #24    O25    2    3    7    1     124.374    122.623      1.751      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     125.535    124.425      1.110      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     110.865    107.978      2.887      0.157      0.878
 O26  C27 #27    H18    6    1    5    0     107.473    108.577     -1.104      0.021      0.781
 O26  C27 #27    H19    6    1    5    0     110.932    108.577      2.355      0.093      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     112.242    109.491      2.751      0.102      0.627
 H18  C27 #27    H19    5    1    5    0     106.324    108.836     -2.512      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     120.277    120.419     -0.142      0.000      0.803
 C29  C28 #28    C33   37   37   37    0     119.201    119.977     -0.776      0.009      0.669
 C28  C29 #29    C30   37   37   37    0     120.545    119.977      0.568      0.005      0.669
 C28  C29 #29    H22   37   37    5    0     120.342    120.571     -0.229      0.001      0.563
 C30  C29 #29    H22   37   37    5    0     119.109    120.571     -1.462      0.027      0.563
 C29  C30 #30    C31   37   37   37    0     119.563    119.977     -0.414      0.003      0.669
 C29  C30 #30    H23   37   37    5    0     119.122    120.571     -1.449      0.026      0.563
 C31  C30 #30    H23   37   37    5    0     121.314    120.571      0.743      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     119.706    112.337      7.369      1.258      1.114
 C32  C31 #31    N34   37   37   45    0     119.750    112.337      7.413      1.273      1.114
 C31  C32 #32    C33   37   37   37    0     119.441    119.977     -0.536      0.004      0.669
 C31  C32 #32    H20   37   37    5    0     121.543    120.571      0.972      0.012      0.563
 C33  C32 #32    H20   37   37    5    0     119.015    120.571     -1.556      0.030      0.563
 C28  C33 #33    C32   37   37   37    0     120.707    119.977      0.730      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     119.165    120.571     -1.406      0.025      0.563
 C31  N34 #34    O35   37   45   32    0     117.721    117.857     -0.136      0.001      1.298
 C31  N34 #34    O36   37   45   32    0     117.835    117.857     -0.022      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 =    20.6829


 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     108.200     -3.344      0.025     -0.064      0.300
 C5   N1 #1      C2    20   10    2    0     108.200     -3.344      0.027     -0.067      0.300
 C2   N1 #1      C7     2   10    3    0     119.715     -0.988      0.025     -0.019      0.300
 C7   N1 #1      C2     3   10    2    0     119.715     -0.988      0.001     -0.001      0.300
 C5   N1 #1      C7    20   10    3    4      93.191     -0.158      0.027     -0.003      0.300
 C7   N1 #1      C5     3   10   20    4      93.191     -0.158      0.001      0.000      0.300
 N1   C2 #2      C3    10    2    2    0     111.889     -8.939      0.025     -0.171      0.300
 C3   C2 #2      N1     2    2   10    0     111.889     -8.939      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     126.974     15.677      0.009      0.055      0.155
 C24  C2 #2      C3     3    2    2    2     126.974     15.677      0.023      0.103      0.112
 C2   C3 #3      C4     2    2    1    0     111.151    -10.990      0.009     -0.051      0.207
 C4   C3 #3      C2     1    2    2    0     111.151    -10.990      0.018     -0.101      0.203
 C2   C3 #3      S9     2    2   17    0     125.525      8.358      0.009      0.057      0.300
 S9   C3 #3      C2    17    2    2    0     125.525      8.358     -0.007     -0.070      0.500
 C4   C3 #3      S9     1    2   17    0     123.267      1.399      0.018      0.019      0.300
 S9   C3 #3      C4    17    2    1    0     123.267      1.399     -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     111.344      1.052      0.018      0.011      0.234
 H1   C4 #4      C3     5    1    2    0     111.344      1.052      0.002      0.000      0.088
 C3   C4 #4      H2     2    1    5    0     111.004      0.712      0.018      0.008      0.234
 H2   C4 #4      C3     5    1    2    0     111.004      0.712      0.002      0.000      0.088
 C5   C4 #4      H1    20    1    5    0     112.396      1.396      0.025      0.028      0.327
 H1   C4 #4      C5     5    1   20    0     112.396      1.396      0.002      0.001      0.069
 C5   C4 #4      H2    20    1    5    0     110.631     -0.369      0.025     -0.008      0.327
 H2   C4 #4      C5     5    1   20    0     110.631     -0.369      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     105.896     -4.161      0.027     -0.084      0.300
 C4   C5 #5      N1     1   20   10    0     105.896     -4.161      0.025     -0.078      0.300
 N1   C5 #5      C6    10   20   30    4      85.996     -0.661      0.027     -0.013      0.300
 C6   C5 #5      N1    30   20   10    4      85.996     -0.661      0.007     -0.004      0.300
 N1   C5 #5      H3    10   20    5    0     111.018     -0.992      0.027     -0.020      0.300
 H3   C5 #5      N1     5   20   10    0     111.018     -0.992      0.005     -0.001      0.100
 C4   C5 #5      C6     1   20   30    0     120.308      5.088      0.025      0.095      0.300
 C6   C5 #5      C4    30   20    1    0     120.308      5.088      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     115.910     -0.128      0.007      0.000      0.123
 H3   C5 #5      C6     5   20   30    0     115.910     -0.128      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     136.749      4.562      0.007      0.025      0.300
 C8   C6 #6      C5     2   30   20    0     136.749      4.562      0.015      0.052      0.300
 C7   C6 #6      C8     3   30    2    2     135.019      6.263     -0.006     -0.028      0.300
 C8   C6 #6      C7     2   30    3    2     135.019      6.263      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     132.975      5.823      0.001      0.007      0.353
 O23  C7 #7      N1     7    3   10    0     132.975      5.823     -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     122.545     -2.060      0.015     -0.024      0.300
 C17  C8 #8      C6     1    2   30    0     122.545     -2.060      0.027     -0.042      0.300
 C6   C8 #8      C18   30    2    1    0     124.632      0.027      0.015      0.000      0.300
 C18  C8 #8      C6     1    2   30    0     124.632      0.027      0.036      0.001      0.300
 C17  C8 #8      C18    1    2    1    0     112.823     -5.220      0.027     -0.090      0.250
 C18  C8 #8      C17    1    2    1    0     112.823     -5.220      0.036     -0.116      0.250
 C3   S9 #9      C10    2   17    2    0      99.708      1.807     -0.007     -0.009      0.300
 C10  S9 #9      C3     2   17    2    0      99.708      1.807      0.020      0.028      0.300
 C3   S9 #9      O16    2   17    7    0     104.654     -0.758     -0.007      0.004      0.300
 O16  S9 #9      C3     7   17    2    0     104.654     -0.758      0.000      0.000      0.300
 C10  S9 #9      O16    2   17    7    0     105.861      0.449      0.020      0.007      0.300
 O16  S9 #9      C10    7   17    2    0     105.861      0.449      0.000      0.000      0.300
 S9   C10 #10    C11   17    2    2    0     119.627      2.460      0.020      0.062      0.500
 C11  C10 #10    S9     2    2   17    0     119.627      2.460      0.006      0.012      0.300
 S9   C10 #10    H4    17    2    5    0     119.202     -4.798      0.020     -0.085      0.350
 H4   C10 #10    S9     5    2   17    0     119.202     -4.798      0.001     -0.001      0.050
 C11  C10 #10    H4     2    2    5    0     121.167      0.163      0.006      0.001      0.207
 H4   C10 #10    C11    5    2    2    0     121.167      0.163      0.001      0.000      0.157
 C10  C11 #11    N12    2    2   10    0     122.491      1.663      0.006      0.008      0.300
 N12  C11 #11    C10   10    2    2    0     122.491      1.663      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     115.823      0.964      0.012      0.009      0.300
 H5   C11 #11    N12    5    2   10    0     115.823      0.964      0.007      0.002      0.100
 C11  N12 #12    C13    2   10    3    0     122.912      2.209      0.012      0.021      0.300
 C13  N12 #12    C11    3   10    2    0     122.912      2.209      0.015      0.025      0.300
 C11  N12 #12    H6     2   10   28    0     118.619      0.066      0.012      0.001      0.300
 H6   N12 #12    C11   28   10    2    0     118.619      0.066     -0.002      0.000      0.100
 C13  N12 #12    H6     3   10   28    0     118.468     -1.809      0.015     -0.009      0.137
 H6   N12 #12    C13   28   10    3    0     118.468     -1.809     -0.002      0.001      0.066
 N12  C13 #13    O14   10    3    7    0     124.574     -2.578      0.015     -0.034      0.353
 O14  C13 #13    N12    7    3   10    0     124.574     -2.578      0.006     -0.028      0.771
 N12  C13 #13    C15   10    3    1    0     113.599      0.864      0.015      0.024      0.732
 C15  C13 #13    N12    1    3   10    0     113.599      0.864      0.014      0.007      0.223
 O14  C13 #13    C15    7    3    1    0     121.799     -2.611      0.006     -0.032      0.856
 C15  C13 #13    O14    1    3    7    0     121.799     -2.611      0.014     -0.014      0.154
 C13  C15 #15    H7     3    1    5    0     111.506      3.121      0.014      0.017      0.157
 H7   C15 #15    C13    5    1    3    0     111.506      3.121      0.001      0.001      0.115
 C13  C15 #15    H8     3    1    5    0     109.157      0.772      0.014      0.004      0.157
 H8   C15 #15    C13    5    1    3    0     109.157      0.772      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     109.258      0.422      0.001      0.000      0.115
 H8   C15 #15    H7     5    1    5    0     109.258      0.422      0.000      0.000      0.115
 H7   C15 #15    H9     5    1    5    0     108.063     -0.773      0.001      0.000      0.115
 H9   C15 #15    H7     5    1    5    0     108.063     -0.773      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     110.147     -0.145      0.027     -0.002      0.234
 H10  C17 #17    C8     5    1    2    0     110.147     -0.145      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     110.167     -0.125      0.027     -0.002      0.234
 H12  C17 #17    C8     5    1    2    0     110.167     -0.125      0.002      0.000      0.088
 H10  C17 #17    H11    5    1    5    0     107.486     -1.350      0.002     -0.001      0.115
 H11  C17 #17    H10    5    1    5    0     107.486     -1.350      0.000      0.000      0.115
 H10  C17 #17    H12    5    1    5    0     108.450     -0.386      0.002      0.000      0.115
 H12  C17 #17    H10    5    1    5    0     108.450     -0.386      0.002      0.000      0.115
 H11  C17 #17    H12    5    1    5    0     107.633     -1.203      0.000      0.000      0.115
 H12  C17 #17    H11    5    1    5    0     107.633     -1.203      0.002     -0.001      0.115
 C8   C18 #18    O19    2    1    6    0     110.980      2.281      0.036      0.037      0.183
 O19  C18 #18    C8     6    1    2    0     110.980      2.281      0.013      0.030      0.387
 C8   C18 #18    H13    2    1    5    0     108.969     -1.323      0.036     -0.028      0.234
 H13  C18 #18    C8     5    1    2    0     108.969     -1.323      0.004     -0.001      0.088
 C8   C18 #18    H14    2    1    5    0     108.925     -1.367      0.036     -0.029      0.234
 H14  C18 #18    C8     5    1    2    0     108.925     -1.367      0.004     -0.001      0.088
 O19  C18 #18    H13    6    1    5    0     109.274      0.697      0.013      0.010      0.436
 H13  C18 #18    O19    5    1    6    0     109.274      0.697      0.004      0.000      0.013
 O19  C18 #18    H14    6    1    5    0     109.027      0.450      0.013      0.007      0.436
 H14  C18 #18    O19    5    1    6    0     109.027      0.450      0.004      0.000      0.013
 H13  C18 #18    H14    5    1    5    0     109.650      0.814      0.004      0.001      0.115
 H14  C18 #18    H13    5    1    5    0     109.650      0.814      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     125.364      0.939      0.006      0.007      0.494
 O21  C20 #20    O19    7    3    6    0     125.364      0.939      0.000      0.000      0.578
 O19  C20 #20    C22    6    3    1    0     109.968      0.252      0.006      0.003      0.732
 C22  C20 #20    O19    1    3    6    0     109.968      0.252      0.006      0.001      0.338
 O21  C20 #20    C22    7    3    1    0     124.667      0.257      0.000      0.000      0.856
 C22  C20 #20    O21    1    3    7    0     124.667      0.257      0.006      0.001      0.154
 C20  C22 #22    H15    3    1    5    0     109.818      1.433      0.006      0.003      0.157
 H15  C22 #22    C20    5    1    3    0     109.818      1.433      0.000      0.000      0.115
 C20  C22 #22    H16    3    1    5    0     109.362      0.977      0.006      0.002      0.157
 H16  C22 #22    C20    5    1    3    0     109.362      0.977      0.001      0.000      0.115
 C20  C22 #22    H17    3    1    5    0     109.789      1.404      0.006      0.003      0.157
 H17  C22 #22    C20    5    1    3    0     109.789      1.404      0.000      0.000      0.115
 H15  C22 #22    H16    5    1    5    0     108.581     -0.255      0.000      0.000      0.115
 H16  C22 #22    H15    5    1    5    0     108.581     -0.255      0.001      0.000      0.115
 H15  C22 #22    H17    5    1    5    0     110.600      1.764      0.000      0.000      0.115
 H17  C22 #22    H15    5    1    5    0     110.600      1.764      0.000      0.000      0.115
 H16  C22 #22    H17    5    1    5    0     108.659     -0.177      0.001      0.000      0.115
 H17  C22 #22    H16    5    1    5    0     108.659     -0.177      0.000      0.000      0.115
 C2   C24 #24    O25    2    3    7    1     124.374      1.751      0.023      0.022      0.214
 O25  C24 #24    C2     7    3    2    1     124.374      1.751      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     125.535      1.110      0.000      0.000      0.578
 O26  C24 #24    O25    6    3    7    0     125.535      1.110      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     110.865      2.887      0.014      0.032      0.310
 C28  C27 #27    O26   37    1    6    0     110.865      2.887      0.024      0.028      0.160
 O26  C27 #27    H18    6    1    5    0     107.473     -1.104      0.014     -0.017      0.436
 H18  C27 #27    O26    5    1    6    0     107.473     -1.104      0.003      0.000      0.013
 O26  C27 #27    H19    6    1    5    0     110.932      2.355      0.014      0.037      0.436
 H19  C27 #27    O26    5    1    6    0     110.932      2.355      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     112.242      2.751      0.024      0.047      0.287
 H19  C27 #27    C28    5    1   37    0     112.242      2.751      0.004      0.002      0.074
 H18  C27 #27    H19    5    1    5    0     106.324     -2.512      0.003     -0.002      0.115
 H19  C27 #27    H18    5    1    5    0     106.324     -2.512      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     120.277     -0.142      0.024     -0.004      0.485
 C33  C28 #28    C27   37   37    1    0     120.277     -0.142      0.030     -0.003      0.311
 C29  C28 #28    C33   37   37   37    0     119.201     -0.776      0.029      0.023     -0.411
 C33  C28 #28    C29   37   37   37    0     119.201     -0.776      0.030      0.024     -0.411
 C28  C29 #29    C30   37   37   37    0     120.545      0.568      0.029     -0.017     -0.411
 C30  C29 #29    C28   37   37   37    0     120.545      0.568      0.023     -0.014     -0.411
 C28  C29 #29    H22   37   37    5    0     120.342     -0.229      0.029     -0.004      0.250
 H22  C29 #29    C28    5   37   37    0     120.342     -0.229      0.005     -0.001      0.279
 C30  C29 #29    H22   37   37    5    0     119.109     -1.462      0.023     -0.022      0.250
 H22  C29 #29    C30    5   37   37    0     119.109     -1.462      0.005     -0.005      0.279
 C29  C30 #30    C31   37   37   37    0     119.563     -0.414      0.023      0.010     -0.411
 C31  C30 #30    C29   37   37   37    0     119.563     -0.414      0.027      0.011     -0.411
 C29  C30 #30    H23   37   37    5    0     119.122     -1.449      0.023     -0.021      0.250
 H23  C30 #30    C29    5   37   37    0     119.122     -1.449      0.004     -0.004      0.279
 C31  C30 #30    H23   37   37    5    0     121.314      0.743      0.027      0.012      0.250
 H23  C30 #30    C31    5   37   37    0     121.314      0.743      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     119.706      7.369      0.027      0.148      0.300
 N34  C31 #31    C30   45   37   37    0     119.706      7.369      0.037      0.204      0.300
 C32  C31 #31    N34   37   37   45    0     119.750      7.413      0.025      0.142      0.300
 N34  C31 #31    C32   45   37   37    0     119.750      7.413      0.037      0.206      0.300
 C31  C32 #32    C33   37   37   37    0     119.441     -0.536      0.025      0.014     -0.411
 C33  C32 #32    C31   37   37   37    0     119.441     -0.536      0.023      0.013     -0.411
 C31  C32 #32    H20   37   37    5    0     121.543      0.972      0.025      0.015      0.250
 H20  C32 #32    C31    5   37   37    0     121.543      0.972      0.004      0.003      0.279
 C33  C32 #32    H20   37   37    5    0     119.015     -1.556      0.023     -0.022      0.250
 H20  C32 #32    C33    5   37   37    0     119.015     -1.556      0.004     -0.004      0.279
 C28  C33 #33    C32   37   37   37    0     120.707      0.730      0.030     -0.022     -0.411
 C32  C33 #33    C28   37   37   37    0     120.707      0.730      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     119.165     -1.406      0.023     -0.020      0.250
 H21  C33 #33    C32    5   37   37    0     119.165     -1.406      0.006     -0.006      0.279
 C31  N34 #34    O35   37   45   32    0     117.721     -0.136      0.037     -0.004      0.300
 O35  N34 #34    C31   32   45   37    0     117.721     -0.136      0.007     -0.001      0.300
 C31  N34 #34    O36   37   45   32    0     117.835     -0.022      0.037     -0.001      0.300
 O36  N34 #34    C31   32   45   37    0     117.835     -0.022      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     -0.018      0.300

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.1368


 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        57.115      -1.430     -0.020
 C2   N1   C7   C5 #5          2 10  3 20       -66.713      -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        -0.698       0.000      0.020
 N1   C2   C24  C3 #3         10  2  3  2         0.756       0.000      0.020
 C3   C2   C24  N1 #1          2  2  3 10        -0.811       0.000      0.020
 C2   C3   C4   S9 #9          2  2  1 17        -2.176       0.002      0.020
 C2   C3   S9   C4 #4          2  2 17  1         2.493       0.003      0.020
 C4   C3   S9   C2 #2          1  2 17  2        -2.427       0.003      0.020
 C5   C6   C7   C8 #8         20 30  3  2        -0.575       0.000      0.010
 C5   C6   C8   C7 #7         20 30  2  3         0.839       0.000      0.010
 C7   C6   C8   C5 #5          3 30  2 20        -0.813       0.000      0.010
 N1   C7   C6   O23 #23       10  3 30  7         3.717       0.035      0.116
 N1   C7   O23  C6 #6         10  3  7 30        -5.079       0.066      0.116
 C6   C7   O23  N1 #1         30  3  7 10         5.220       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       -65.899       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       -69.287       0.000      0.000
 S9   C10  C11  H4 #40        17  2  2  5         0.576       0.000      0.020
 S9   C10  H4   C11 #11       17  2  5  2        -0.574       0.000      0.020
 C11  C10  H4   S9 #9          2  2  5 17         0.585       0.000      0.020
 C10  C11  N12  H5 #41         2  2 10  5        -0.126       0.000      0.020
 C10  C11  H5   N12 #12        2  2  5 10         0.125       0.000      0.020
 N12  C11  H5   C10 #10       10  2  5  2        -0.118       0.000      0.020
 C11  N12  C13  H6 #42         2 10  3 28         0.300       0.000     -0.020
 C11  N12  H6   C13 #13        2 10 28  3        -0.287       0.000     -0.020
 C13  N12  H6   C11 #11        3 10 28  2         0.287       0.000     -0.020
 N12  C13  O14  C15 #15       10  3  7  1         1.734       0.009      0.129
 N12  C13  C15  O14 #14       10  3  1  7        -1.558       0.007      0.129
 O14  C13  C15  N12 #12        7  3  1 10         1.680       0.008      0.129
 O19  C20  O21  C22 #22        6  3  7  1        -0.063       0.000      0.141
 O19  C20  C22  O21 #21        6  3  1  7         0.000       0.000      0.141
 O21  C20  C22  O19 #19        7  3  1  6        -0.063       0.000      0.141
 C2   C24  O25  O26 #26        2  3  7  6         1.583       0.007      0.127
 C2   C24  O26  O25 #25        2  3  6  7        -1.391       0.005      0.127
 O25  C24  O26  C2 #2          7  3  6  2         1.606       0.007      0.127
 C27  C28  C29  C33 #33        1 37 37 37        -0.065       0.000      0.040
 C27  C28  C33  C29 #29        1 37 37 37         0.065       0.000      0.040
 C29  C28  C33  C27 #27       37 37 37  1        -0.064       0.000      0.040
 C28  C29  C30  H22 #58       37 37 37  5         0.670       0.000      0.015
 C28  C29  H22  C30 #30       37 37  5 37        -0.668       0.000      0.015
 C30  C29  H22  C28 #28       37 37  5 37         0.660       0.000      0.015
 C29  C30  C31  H23 #59       37 37 37  5         0.295       0.000      0.015
 C29  C30  H23  C31 #31       37 37  5 37        -0.293       0.000      0.015
 C31  C30  H23  C29 #29       37 37  5 37         0.300       0.000      0.015
 C30  C31  C32  N34 #34       37 37 37 45         0.082       0.000      0.035
 C30  C31  N34  C32 #32       37 37 45 37        -0.081       0.000      0.035
 C32  C31  N34  C30 #30       37 37 45 37         0.081       0.000      0.035
 C31  C32  C33  H20 #56       37 37 37  5         0.434       0.000      0.015
 C31  C32  H20  C33 #33       37 37  5 37        -0.444       0.000      0.015
 C33  C32  H20  C31 #31       37 37  5 37         0.432       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         0.210       0.000      0.150
 C31  N34  O36  O35 #35       37 45 32 32        -0.210       0.000      0.150
 O35  N34  O36  C31 #31       32 45 32 37         0.225       0.000      0.150

     TOTAL OUT-OF-PLANE STRAIN ENERGY =    -4.3908


 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       1.853     0.013   0.000  12.000   0.000
 N1   C2 #2      C3 #3      S9       10   2   2  17     0     179.180     0.002   0.000  12.000   0.000
 N1   C2 #2      C24 #24    O25      10   2   3   7     1    -178.182     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       7.695     0.336   0.000   0.000   0.350
 N1   C5 #5      C4 #4      H1       10  20   1   5     0    -111.789     0.334   0.000   0.000   0.350
 N1   C5 #5      C4 #4      H2       10  20   1   5     0     125.960     0.342   0.000   0.000   0.350
 N1   C5 #5      C6 #6      C7       10  20  30   3     4       4.483     0.000   0.000   0.000   0.000
 N1   C5 #5      C6 #6      C8       10  20  30   2     0    -176.357     0.000   0.000   0.000   0.000
 N1   C7 #7      C6 #6      C5       10   3  30  20     4      -4.843     0.013   0.000   1.800   0.000
 N1   C7 #7      C6 #6      C8       10   3  30   2     1     175.971     0.009   0.000   1.800   0.000
 C2   N1 #1      C5 #5      C4        2  10  20   1     5      -7.143     0.000   0.000   0.000   0.000
 C2   N1 #1      C5 #5      C6        2  10  20  30     0    -127.545     0.000   0.000   0.000   0.000
 C2   N1 #1      C5 #5      H3        2  10  20   5     0     116.201     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     -56.886     4.209   0.000   6.000   0.000
 C2   C3 #3      C4 #4      C5        2   2   1  20     5      -6.067    -0.634   0.000   0.000  -0.650
 C2   C3 #3      C4 #4      H1        2   2   1   5     0     114.153    -0.716   0.501  -0.410  -0.535
 C2   C3 #3      C4 #4      H2        2   2   1   5     0    -124.066    -0.700   0.501  -0.410  -0.535
 C2   C3 #3      S9 #9      C10       2   2  17   2     0      74.127     1.317   0.000   1.423   0.000
 C2   C3 #3      S9 #9      O16       2   2  17   7     0    -176.523     0.005   0.000   1.423   0.000
 C2   C24 #24    O26 #26    C27       2   3   6   1     2    -176.729     0.018   0.000   5.500   0.000
 C3   C2 #2      N1 #1      C5        2   2  10  20     0       3.479     0.022   0.000   6.000   0.000
 C3   C2 #2      N1 #1      C7        2   2  10   3     0    -101.301     5.770   0.000   6.000   0.000
 C3   C2 #2      C24 #24    O25       2   2   3   7     1       0.871     0.362   0.362   1.978   0.000
 C3   C2 #2      C24 #24    O26       2   2   3   6     1    -177.443     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    -114.210     0.342   0.000   0.000   0.350
 C3   S9 #9      C10 #10    C11       2  17   2   2     0      71.972     1.287   0.000   1.423   0.000
 C3   S9 #9      C10 #10    H4        2  17   2   5     0    -107.367     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    -101.604     0.000   0.000   0.000   0.000
 C4   C5 #5      C6 #6      C8        1  20  30   2     0      77.556     0.000   0.000   0.000   0.000
 C5   N1 #1      C2 #2      C24      20  10   2   3     2    -177.336     0.013   0.000   6.000   0.000
 C5   N1 #1      C7 #7      C6       20  10   3  30     4       4.952     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     176.535     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       0.185     0.000   0.000  12.000   0.000
 C6   C5 #5      N1 #1      C7       30  20  10   3     4      -4.799     0.000   0.000   0.000   0.000
 C6   C5 #5      C4 #4      H1       30  20   1   5     0     -17.065     0.285   0.000   0.000   0.350
 C6   C5 #5      C4 #4      H2       30  20   1   5     0    -139.316     0.268   0.000   0.000   0.350
 C6   C8 #8      C17 #17    H10      30   2   1   5     0    -121.240    -0.649   0.000   0.000  -0.650
 C6   C8 #8      C17 #17    H11      30   2   1   5     0      -1.138    -0.649   0.000   0.000  -0.650
 C6   C8 #8      C17 #17    H12      30   2   1   5     0     119.165    -0.650   0.000   0.000  -0.650
 C6   C8 #8      C18 #18    O19      30   2   1   6     0      -2.621    -0.647   0.000   0.000  -0.650
 C6   C8 #8      C18 #18    H13      30   2   1   5     0     117.751    -0.648   0.000   0.000  -0.650
 C6   C8 #8      C18 #18    H14      30   2   1   5     0    -122.661    -0.647   0.000   0.000  -0.650
 C7   N1 #1      C2 #2      C24       3  10   2   3     2      77.883     5.736   0.000   6.000   0.000
 C7   N1 #1      C5 #5      H3        3  10  20   5     0    -121.053     0.000   0.000   0.000   0.000
 C7   C6 #6      C5 #5      H3        3  30  20   5     2     115.934     0.000   0.000   0.000   0.000
 C7   C6 #6      C8 #8      C17       3  30   2   1     0      -1.046     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     -64.905     0.000   0.000   0.000   0.000
 C8   C6 #6      C7 #7      O23       2  30   3   7     1      -9.252     0.047   0.000   1.800   0.000
 C8   C18 #18    O19 #19    C20       2   1   6   3     0    -179.447     0.000   0.000   0.000   0.200
 S9   C3 #3      C2 #2      C24      17   2   2   3     0       0.053     0.000   0.000  12.000   0.000
 S9   C3 #3      C4 #4      H1       17   2   1   5     0     -63.245     0.000   0.000   0.000   0.000
 S9   C3 #3      C4 #4      H2       17   2   1   5     0      58.536     0.000   0.000   0.000   0.000
 S9   C10 #10    C11 #11    N12      17   2   2  10     0    -179.249     0.002   0.000  12.000   0.000
 S9   C10 #10    C11 #11    H5       17   2   2   5     0       0.603     0.001   0.000  12.000   0.000
 C10  C11 #11    N12 #12    C13       2   2  10   3     0     176.412     0.024   0.000   6.000   0.000
 C10  C11 #11    N12 #12    H6        2   2  10  28     0      -3.246     0.019   0.000   6.000   0.000
 C11  C10 #10    S9 #9      O16       2   2  17   7     0     -36.413     0.501   0.000   1.423   0.000
 C11  N12 #12    C13 #13    O14       2  10   3   7     0      -3.735     0.025   0.000   6.000   0.000
 C11  N12 #12    C13 #13    C15       2  10   3   1     0     178.158     0.006   0.000   6.000   0.000
 N12  C11 #11    C10 #10    H4       10   2   2   5     0       0.077     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      97.998     0.563  -0.412   0.693   0.087
 N12  C13 #13    C15 #15    H9       10   3   1   5     0    -142.119     0.279  -0.412   0.693   0.087
 C13  N12 #12    C11 #11    H5        3  10   2   5     0      -3.449     0.022   0.000   6.000   0.000
 O14  C13 #13    N12 #12    H6        7   3  10  28     0     175.924     0.022   1.435   4.975  -0.454
 O14  C13 #13    C15 #15    H7        7   3   1   5     0     159.022    -0.075   0.659  -1.407   0.308
 O14  C13 #13    C15 #15    H8        7   3   1   5     0     -80.169    -0.902   0.659  -1.407   0.308
 O14  C13 #13    C15 #15    H9        7   3   1   5     0      39.714     0.088   0.659  -1.407   0.308
 C15  C13 #13    N12 #12    H6        1   3  10  28     0      -2.184     1.052  -0.294   5.805   1.342
 O16  S9 #9      C10 #10    H4        7  17   2   5     0     144.247     0.486   0.000   1.423   0.000
 C17  C8 #8      C18 #18    O19       1   2   1   6     0     177.419     0.002  -0.467   0.000   0.490
 C17  C8 #8      C18 #18    H13       1   2   1   5     0     -62.208    -0.143   0.000  -0.184   0.220
 C17  C8 #8      C18 #18    H14       1   2   1   5     0      57.380    -0.129   0.000  -0.184   0.220
 C18  C8 #8      C17 #17    H10       1   2   1   5     0      58.720    -0.134   0.000  -0.184   0.220
 C18  C8 #8      C17 #17    H11       1   2   1   5     0     178.822     0.000   0.000  -0.184   0.220
 C18  C8 #8      C17 #17    H12       1   2   1   5     0     -60.875    -0.140   0.000  -0.184   0.220
 C18  O19 #19    C20 #20    O21       1   6   3   7     0      -0.949    -0.250   0.682   7.184  -0.935
 C18  O19 #19    C20 #20    C22       1   6   3   1     0     178.984     0.002  -1.244   5.482   0.365
 O19  C20 #20    C22 #22    H15       6   3   1   5     0      60.068    -0.469   0.000  -0.624   0.330
 O19  C20 #20    C22 #22    H16       6   3   1   5     0     179.123     0.000   0.000  -0.624   0.330
 O19  C20 #20    C22 #22    H17       6   3   1   5     0     -61.744    -0.483   0.000  -0.624   0.330
 C20  O19 #19    C18 #18    H13       3   6   1   5     0      60.361     0.427   0.572   0.000  -0.304
 C20  O19 #19    C18 #18    H14       3   6   1   5     0     -59.468     0.431   0.572   0.000  -0.304
 O21  C20 #20    C22 #22    H15       7   3   1   5     0    -119.999    -0.583   0.659  -1.407   0.308
 O21  C20 #20    C22 #22    H16       7   3   1   5     0      -0.943     0.966   0.659  -1.407   0.308
 O21  C20 #20    C22 #22    H17       7   3   1   5     0     118.189    -0.612   0.659  -1.407   0.308
 C24  O26 #26    C27 #27    C28       3   6   1  37     0      83.449     0.066   0.000   0.000   0.200
 C24  O26 #26    C27 #27    H18       3   6   1   5     0    -157.810    -0.070   0.572   0.000  -0.304
 C24  O26 #26    C27 #27    H19       3   6   1   5     0     -41.967     0.436   0.572   0.000  -0.304
 O25  C24 #24    O26 #26    C27       7   3   6   1     0       4.981    -0.184   0.682   7.184  -0.935
 O26  C27 #27    C28 #28    C29       6   1  37  37     0    -123.735     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       0.706     0.001   0.000   7.000   0.000
 C27  C28 #28    C33 #33    C32       1  37  37  37     0    -179.834     0.000   0.000   7.000   0.000
 C27  C28 #28    C33 #33    H21       1  37  37   5     0      -0.991     0.002   0.000   7.000   0.000
 C28  C29 #29    C30 #30    C31      37  37  37  37     0      -0.043     0.000   0.000   7.000   0.000
 C28  C29 #29    C30 #30    H23      37  37  37   5     0    -179.706     0.000   0.000   7.000   0.000
 C28  C33 #33    C32 #32    C31      37  37  37  37     0      -0.148     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     118.306     0.065   0.000  -0.420   0.391
 C29  C28 #28    C27 #27    H19      37  37   1   5     0       0.942     0.391   0.000  -0.420   0.391
 C29  C28 #28    C33 #33    C32      37  37  37  37     0       0.092     0.000   0.000   7.000   0.000
 C29  C28 #28    C33 #33    H21      37  37  37   5     0     178.935     0.002   0.000   7.000   0.000
 C29  C30 #30    C31 #31    C32      37  37  37  37     0      -0.013     0.000   0.000   7.000   0.000
 C29  C30 #30    C31 #31    N34      37  37  37  45     0    -179.919     0.000   0.000   7.000   0.000
 C30  C29 #29    C28 #28    C33      37  37  37  37     0       0.005     0.000   0.000   7.000   0.000
 C30  C31 #31    C32 #32    C33      37  37  37  37     0       0.108     0.000   0.000   7.000   0.000
 C30  C31 #31    C32 #32    H20      37  37  37   5     0    -179.383     0.001   0.000   7.000   0.000
 C30  C31 #31    N34 #34    O35      37  37  45  32     0       1.136     0.001   0.000   1.800   0.000
 C30  C31 #31    N34 #34    O36      37  37  45  32     0    -178.627     0.001   0.000   1.800   0.000
 C31  C30 #30    C29 #29    H22      37  37  37   5     0     179.190     0.001   0.000   7.000   0.000
 C31  C32 #32    C33 #33    H21      37  37  37   5     0    -179.002     0.002   0.000   7.000   0.000
 C32  C31 #31    C30 #30    H23      37  37  37   5     0     179.642     0.000   0.000   7.000   0.000
 C32  C31 #31    N34 #34    O35      37  37  45  32     0    -178.771     0.001   0.000   1.800   0.000
 C32  C31 #31    N34 #34    O36      37  37  45  32     0       1.466     0.001   0.000   1.800   0.000
 C33  C28 #28    C27 #27    H18      37  37   1   5     0     -61.769    -0.325   0.000  -0.420   0.391
 C33  C28 #28    C27 #27    H19      37  37   1   5     0    -179.133     0.000   0.000  -0.420   0.391
 C33  C28 #28    C29 #29    H22      37  37  37   5     0    -179.219     0.001   0.000   7.000   0.000
 C33  C32 #32    C31 #31    N34      37  37  37  45     0    -179.986     0.000   0.000   7.000   0.000
 N34  C31 #31    C30 #30    H23      45  37  37   5     0      -0.264     0.000   0.000   7.000   0.000
 N34  C31 #31    C32 #32    H20      45  37  37   5     0       0.523     0.001   0.000   7.000   0.000
 H1   C4 #4      C5 #5      H3        5   1  20   5     0     126.306     0.335   0.000   0.000   0.344
 H2   C4 #4      C5 #5      H3        5   1  20   5     0       4.055     0.340   0.000   0.000   0.344
 H4   C10 #10    C11 #11    H5        5   2   2   5     0     179.929     0.000   0.000  12.000   0.000
 H5   C11 #11    N12 #12    H6        5   2  10  28     0     176.893     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      -0.472     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    48.182   117.612   -69.430   -41.402     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   -0.207   -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    1.817    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  -10.835  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    2.010    3.226   -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    2.106   -1.192   20.509  4.130  0.132 
 C24 #24    C10 #10     3.575    0.034    0.358   -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  -30.137  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    0.728   -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    1.982    3.224   -1.242   15.478  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  -21.834  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   -9.037  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    0.330   -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     2.983    0.850    1.606   -0.756    5.297  3.936  0.063 
 C33 #33    C30 #30     2.798    3.919    5.759   -1.839    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   -8.892  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    2.507    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    0.334   -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   -0.165    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    9.851  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   -9.161  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    0.765   -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       2.661    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   -0.365    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    0.041    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   -1.619  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    1.288   -0.529  -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>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


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

 New Subject Molecule:
                                                                       9832115501

 
 
 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>  # 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>  # 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>  # 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>  # 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>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     -4.78796
 
 Bond Stretching          3.47846
 Angle Bending            9.98022
 Out-of-Plane Bending     0.77670
 Stretch-Bend            -0.85483
 Bond Torsion
     Rotatable Bonds      4.07011
     Ring Bonds           0.58602
     Total Torsion        4.65613
 Nonbonded
     vdW Repulsion       69.65194
     vdW Attraction     -32.61759
     Net vdW             37.03435
 Electrostatic          -59.85899
 
     RMS gradient =  2.38E-02 Kcal/A
 OPTIMOL>  # anal
 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     0.035    10.748
 S1 #1      O2 #3         18   32     0      1.469    1.450    0.019     0.266    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     0.154     3.281
 N1 #4      C7 #13        62   37     0      1.353    1.335    0.018     0.158     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     0.431     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     0.155     5.573
 C1 #7      C6 #12        37   37     0      1.394    1.374    0.020     0.156     5.573
 C2 #8      C3 #9         37   37     0      1.397    1.374    0.023     0.204     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     0.242     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     0.246     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     0.425     5.573
 C8 #14     C9 #15        37   37     0      1.395    1.374    0.021     0.172     5.573
 C8 #14     H7 #24        37    5     0      1.090    1.084    0.006     0.011     5.306
 C9 #15     C10 #16       37   37     0      1.388    1.374    0.014     0.082     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      1.085    1.084    0.001     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 =     3.4785


 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     113.605    120.924     -7.319      1.937      1.569
 O1   S1 #1      N1    32   18   62    0     114.470    121.426     -6.956      1.475      1.326
 O1   S1 #1      C1    32   18   37    0     104.016    105.280     -1.264      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     104.214    105.280     -1.066      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     116.935    114.618      2.317      0.142      1.229
 C4   N2 #5      H5    37   40   28    0     113.646    110.288      3.358      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     112.558    109.160      3.398      0.138      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     115.677    118.713     -3.036      0.134      0.650
 C11  N3 #6      H11   37   58   36    0     119.716    118.713      1.003      0.014      0.650
 S1   C1 #7      C2    18   37   37    0     119.427    113.991      5.436      0.641      1.029
 S1   C1 #7      C6    18   37   37    0     119.774    113.991      5.783      0.724      1.029
 C2   C1 #7      C6    37   37   37    0     120.766    119.977      0.789      0.009      0.669
 C1   C2 #8      C3    37   37   37    0     119.338    119.977     -0.639      0.006      0.669
 C1   C2 #8      H1    37   37    5    0     120.501    120.571     -0.070      0.000      0.563
 C3   C2 #8      H1    37   37    5    0     120.149    120.571     -0.422      0.002      0.563
 C2   C3 #9      C4    37   37   37    0     120.756    119.977      0.779      0.009      0.669
 C2   C3 #9      H2    37   37    5    0     118.902    120.571     -1.669      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     120.145    121.633     -1.488      0.051      1.045
 C3   C4 #10     C5    37   37   37    0     118.847    119.977     -1.130      0.019      0.669
 C4   C5 #11     C6    37   37   37    0     120.788    119.977      0.811      0.010      0.669
 C4   C5 #11     H3    37   37    5    0     120.208    120.571     -0.363      0.002      0.563
 C6   C5 #11     H3    37   37    5    0     119.003    120.571     -1.568      0.031      0.563
 C1   C6 #12     C5    37   37   37    0     119.283    119.977     -0.694      0.007      0.669
 C1   C6 #12     H4    37   37    5    0     120.729    120.571      0.158      0.000      0.563
 C5   C6 #12     H4    37   37    5    0     119.978    120.571     -0.593      0.004      0.563
 N1   C7 #13     N3    62   37   58    0     123.286    125.987     -2.701      0.166      1.016
 N1   C7 #13     C8    62   37   37    0     120.376    124.384     -4.008      0.341      0.941
 N3   C7 #13     C8    58   37   37    0     116.331    120.052     -3.721      0.316      1.014
 C7   C8 #14     C9    37   37   37    0     120.698    119.977      0.721      0.008      0.669
 C7   C8 #14     H7    37   37    5    0     119.823    120.571     -0.748      0.007      0.563
 C9   C8 #14     H7    37   37    5    0     119.477    120.571     -1.094      0.015      0.563
 C8   C9 #15     C10   37   37   37    0     119.637    119.977     -0.340      0.002      0.669
 C8   C9 #15     H10   37   37    5    0     119.871    120.571     -0.700      0.006      0.563
 C10  C9 #15     H10   37   37    5    0     120.491    120.571     -0.080      0.000      0.563
 C9   C10 #16    C11   37   37   37    0     118.657    119.977     -1.320      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     120.661    120.571      0.090      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     116.182    113.316      2.866      0.123      0.699
 C10  C11 #17    H8    37   37    5    0     123.756    120.571      3.185      0.122      0.563

     TOTAL ANGLE STRAIN ENERGY =     9.9802


 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     113.605     -7.319      0.007     -0.050      0.404
 O2   S1 #1      O1    32   18   32    0     113.605     -7.319      0.019     -0.140      0.404
 O1   S1 #1      N1    32   18   62    0     114.470     -6.956      0.007     -0.035      0.300
 N1   S1 #1      O1    62   18   32    0     114.470     -6.956      0.027     -0.142      0.300
 O1   S1 #1      C1    32   18   37    0     104.016     -1.264      0.007     -0.006      0.300
 C1   S1 #1      O1    37   18   32    0     104.016     -1.264      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     104.214     -1.066      0.019     -0.015      0.300
 C1   S1 #1      O2    37   18   32    0     104.214     -1.066      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     116.935      2.317      0.027      0.079      0.500
 C7   N1 #4      S1    37   62   18    0     116.935      2.317      0.018      0.031      0.300
 C4   N2 #5      H5    37   40   28    0     113.646      3.358      0.003      0.010      0.423
 H5   N2 #5      C4    28   40   37    0     113.646      3.358     -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     112.558      3.398     -0.003     -0.002      0.094
 H6   N2 #5      H5    28   40   28    0     112.558      3.398     -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     115.677     -3.036      0.029     -0.067      0.300
 H11  N3 #6      C7    36   58   37    0     115.677     -3.036      0.017     -0.013      0.100
 C11  N3 #6      H11   37   58   36    0     119.716      1.003      0.009      0.007      0.300
 H11  N3 #6      C11   36   58   37    0     119.716      1.003      0.017      0.004      0.100
 S1   C1 #7      C2    18   37   37    0     119.427      5.436      0.026      0.179      0.500
 C2   C1 #7      S1    37   37   18    0     119.427      5.436      0.020      0.082      0.300
 S1   C1 #7      C6    18   37   37    0     119.774      5.783      0.026      0.191      0.500
 C6   C1 #7      S1    37   37   18    0     119.774      5.783      0.020      0.088      0.300
 C2   C1 #7      C6    37   37   37    0     120.766      0.789      0.020     -0.016     -0.411
 C6   C1 #7      C2    37   37   37    0     120.766      0.789      0.020     -0.016     -0.411
 C1   C2 #8      C3    37   37   37    0     119.338     -0.639      0.020      0.013     -0.411
 C3   C2 #8      C1    37   37   37    0     119.338     -0.639      0.023      0.015     -0.411
 C1   C2 #8      H1    37   37    5    0     120.501     -0.070      0.020     -0.001      0.250
 H1   C2 #8      C1     5   37   37    0     120.501     -0.070      0.003      0.000      0.279
 C3   C2 #8      H1    37   37    5    0     120.149     -0.422      0.023     -0.006      0.250
 H1   C2 #8      C3     5   37   37    0     120.149     -0.422      0.003     -0.001      0.279
 C2   C3 #9      C4    37   37   37    0     120.756      0.779      0.023     -0.019     -0.411
 C4   C3 #9      C2    37   37   37    0     120.756      0.779      0.025     -0.020     -0.411
 C2   C3 #9      H2    37   37    5    0     118.902     -1.669      0.023     -0.024      0.250
 H2   C3 #9      C2     5   37   37    0     118.902     -1.669      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     120.145     -1.488      0.003     -0.009      0.901
 C5   C4 #10     N2    37   37   40    0     120.145     -1.488      0.025     -0.041      0.429
 C3   C4 #10     C5    37   37   37    0     118.847     -1.130      0.025      0.029     -0.411
 C5   C4 #10     C3    37   37   37    0     118.847     -1.130      0.025      0.030     -0.411
 C4   C5 #11     C6    37   37   37    0     120.788      0.811      0.025     -0.021     -0.411
 C6   C5 #11     C4    37   37   37    0     120.788      0.811      0.023     -0.020     -0.411
 C4   C5 #11     H3    37   37    5    0     120.208     -0.363      0.025     -0.006      0.250
 H3   C5 #11     C4     5   37   37    0     120.208     -0.363      0.002     -0.001      0.279
 C6   C5 #11     H3    37   37    5    0     119.003     -1.568      0.023     -0.023      0.250
 H3   C5 #11     C6     5   37   37    0     119.003     -1.568      0.002     -0.003      0.279
 C1   C6 #12     C5    37   37   37    0     119.283     -0.694      0.020      0.014     -0.411
 C5   C6 #12     C1    37   37   37    0     119.283     -0.694      0.023      0.017     -0.411
 C1   C6 #12     H4    37   37    5    0     120.729      0.158      0.020      0.002      0.250
 H4   C6 #12     C1     5   37   37    0     120.729      0.158      0.002      0.000      0.279
 C5   C6 #12     H4    37   37    5    0     119.978     -0.593      0.023     -0.009      0.250
 H4   C6 #12     C5     5   37   37    0     119.978     -0.593      0.002     -0.001      0.279
 N1   C7 #13     N3    62   37   58    0     123.286     -2.701      0.018     -0.036      0.300
 N3   C7 #13     N1    58   37   62    0     123.286     -2.701      0.029     -0.059      0.300
 N1   C7 #13     C8    62   37   37    0     120.376     -4.008      0.018     -0.054      0.300
 C8   C7 #13     N1    37   37   62    0     120.376     -4.008      0.034     -0.102      0.300
 N3   C7 #13     C8    58   37   37    0     116.331     -3.721      0.029     -0.082      0.300
 C8   C7 #13     N3    37   37   58    0     116.331     -3.721      0.034     -0.094      0.300
 C7   C8 #14     C9    37   37   37    0     120.698      0.721      0.034     -0.025     -0.411
 C9   C8 #14     C7    37   37   37    0     120.698      0.721      0.021     -0.016     -0.411
 C7   C8 #14     H7    37   37    5    0     119.823     -0.748      0.034     -0.016      0.250
 H7   C8 #14     C7     5   37   37    0     119.823     -0.748      0.006     -0.003      0.279
 C9   C8 #14     H7    37   37    5    0     119.477     -1.094      0.021     -0.015      0.250
 H7   C8 #14     C9     5   37   37    0     119.477     -1.094      0.006     -0.004      0.279
 C8   C9 #15     C10   37   37   37    0     119.637     -0.340      0.021      0.007     -0.411
 C10  C9 #15     C8    37   37   37    0     119.637     -0.340      0.014      0.005     -0.411
 C8   C9 #15     H10   37   37    5    0     119.871     -0.700      0.021     -0.009      0.250
 H10  C9 #15     C8     5   37   37    0     119.871     -0.700      0.004     -0.002      0.279
 C10  C9 #15     H10   37   37    5    0     120.491     -0.080      0.014     -0.001      0.250
 H10  C9 #15     C10    5   37   37    0     120.491     -0.080      0.004      0.000      0.279
 C9   C10 #16    C11   37   37   37    0     118.657     -1.320      0.014      0.020     -0.411
 C11  C10 #16    C9    37   37   37    0     118.657     -1.320      0.012      0.016     -0.411
 C9   C10 #16    H9    37   37    5    0     120.682      0.111      0.014      0.001      0.250
 H9   C10 #16    C9     5   37   37    0     120.682      0.111      0.001      0.000      0.279
 C11  C10 #16    H9    37   37    5    0     120.661      0.090      0.012      0.001      0.250
 H9   C10 #16    C11    5   37   37    0     120.661      0.090      0.001      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     116.182      2.866      0.009      0.020      0.300
 H8   C11 #17    N3     5   37   58    0     116.182      2.866     -0.001     -0.001      0.100
 C10  C11 #17    H8    37   37    5    0     123.756      3.185      0.012      0.023      0.250
 H8   C11 #17    C10    5   37   37    0     123.756      3.185     -0.001     -0.003      0.279

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.8548


 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       -44.044       0.170      0.004
 C4   N2   H6   H5 #22        37 40 28 28        44.094       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         0.511       0.000      0.025
 C7   N3   H11  C11 #17       37 58 36 37        -0.467       0.000      0.025
 C11  N3   H11  C7 #13        37 58 36 37         0.485       0.000      0.025
 S1   C1   C2   C6 #12        18 37 37 37         1.818       0.003      0.035
 S1   C1   C6   C2 #8         18 37 37 37        -1.824       0.003      0.035
 C2   C1   C6   S1 #1         37 37 37 18         1.842       0.003      0.035
 C1   C2   C3   H1 #18        37 37 37  5        -1.072       0.000      0.015
 C1   C2   H1   C3 #9         37 37  5 37         1.084       0.000      0.015
 C3   C2   H1   C1 #7         37 37  5 37        -1.080       0.000      0.015
 C2   C3   C4   H2 #19        37 37 37  5        -0.222       0.000      0.015
 C2   C3   H2   C4 #10        37 37  5 37         0.218       0.000      0.015
 C4   C3   H2   C2 #8         37 37  5 37        -0.221       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         1.013       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        -0.925       0.001      0.035
 N1   C7   C8   N3 #6         62 37 37 58         0.896       0.001      0.035
 N3   C7   C8   N1 #4         58 37 37 62        -0.862       0.001      0.035
 C7   C8   C9   H7 #24        37 37 37  5         0.520       0.000      0.015
 C7   C8   H7   C9 #15        37 37  5 37        -0.515       0.000      0.015
 C9   C8   H7   C7 #13        37 37  5 37         0.513       0.000      0.015
 C8   C9   C10  H10 #27       37 37 37  5         0.208       0.000      0.015
 C8   C9   H10  C10 #16       37 37  5 37        -0.208       0.000      0.015
 C10  C9   H10  C8 #14        37 37  5 37         0.210       0.000      0.015
 C9   C10  C11  H9 #26        37 37 37  5        -0.072       0.000      0.015
 C9   C10  H9   C11 #17       37 37  5 37         0.073       0.000      0.015
 C11  C10  H9   C9 #15        37 37  5 37        -0.073       0.000      0.015
 N3   C11  C10  H8 #25        58 37 37  5         0.160       0.000      0.035
 N3   C11  H8   C10 #16       58 37  5 37        -0.155       0.000      0.035
 C10  C11  H8   N3 #6         37 37  5 58         0.167       0.000      0.035

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.7767


 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      15.401     0.254   0.000   3.600   0.000
 S1   N1 #4      C7 #13     C8       18  62  37  37     0    -165.670     0.221   0.000   3.600   0.000
 S1   C1 #7      C2 #8      C3       18  37  37  37     0    -179.597     0.000   0.000   7.000   0.000
 S1   C1 #7      C2 #8      H1       18  37  37   5     0      -0.841     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      95.328     0.319   0.000   0.000   0.500
 O1   S1 #1      C1 #7      C2       32  18  37  37     0      30.484    -0.707  -0.173  -0.965  -0.610
 O1   S1 #1      C1 #7      C6       32  18  37  37     0    -147.422    -0.639  -0.173  -0.965  -0.610
 O2   S1 #1      N1 #4      C7       32  18  62  37     0     -36.152     0.171   0.000   0.000   0.500
 O2   S1 #1      C1 #7      C2       32  18  37  37     0     149.757    -0.565  -0.173  -0.965  -0.610
 O2   S1 #1      C1 #7      C6       32  18  37  37     0     -28.149    -0.712  -0.173  -0.965  -0.610
 N1   S1 #1      C1 #7      C2       62  18  37  37     0     -91.065    -1.358   0.000  -1.200  -0.300
 N1   S1 #1      C1 #7      C6       62  18  37  37     0      91.029    -1.358   0.000  -1.200  -0.300
 N1   C7 #13     N3 #6      C11      62  37  58  37     0    -179.780     0.000   0.000   6.000   0.000
 N1   C7 #13     N3 #6      H11      62  37  58  36     0       0.788     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       0.614     0.001   0.000   7.000   0.000
 N2   C4 #10     C3 #9      C2       40  37  37  37     0     174.552     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      -0.985     0.002   0.000   7.000   0.000
 N3   C7 #13     C8 #14     H7       58  37  37   5     0     179.614     0.000   0.000   7.000   0.000
 N3   C11 #17    C10 #16    C9       58  37  37  37     0      -0.101     0.000   0.000   7.000   0.000
 N3   C11 #17    C10 #16    H9       58  37  37   5     0     179.983     0.000   0.000   7.000   0.000
 C1   S1 #1      N1 #4      C7       37  18  62  37     0    -149.959     0.251   0.000   0.000   0.500
 C1   C2 #8      C3 #9      C4       37  37  37  37     0      -1.789     0.007   0.000   7.000   0.000
 C1   C2 #8      C3 #9      H2       37  37  37   5     0     177.958     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       1.766     0.007   0.000   7.000   0.000
 C2   C1 #7      C6 #12     H4       37  37  37   5     0    -177.055     0.018   0.000   7.000   0.000
 C2   C3 #9      C4 #10     C5       37  37  37  37     0       5.130     0.056   0.000   7.000   0.000
 C3   C2 #8      C1 #7      C6       37  37  37  37     0      -1.713     0.006   0.000   7.000   0.000
 C3   C4 #10     N2 #5      H5       37  37  40  28     0      29.743     3.015   0.715   2.628   3.355
 C3   C4 #10     N2 #5      H6       37  37  40  28     0     160.312     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    -160.974     1.065   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      -0.730     0.001   0.000   6.000   0.000
 C7   N3 #6      C11 #17    H8       37  58  37   5     0     179.449     0.001   0.000   6.000   0.000
 C7   C8 #14     C9 #15     C10      37  37  37  37     0       0.249     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       1.252     0.003   0.000   6.000   0.000
 C8   C7 #13     N3 #6      H11      37  37  58  36     0    -178.180     0.006   0.000   6.000   0.000
 C8   C9 #15     C10 #16    C11      37  37  37  37     0       0.309     0.000   0.000   7.000   0.000
 C8   C9 #15     C10 #16    H9       37  37  37   5     0    -179.775     0.000   0.000   7.000   0.000
 C9   C10 #16    C11 #17    H8       37  37  37   5     0     179.706     0.000   0.000   7.000   0.000
 C10  C9 #15     C8 #14     H7       37  37  37   5     0     179.652     0.000   0.000   7.000   0.000
 C10  C11 #17    N3 #6      H11      37  37  58  36     0     178.681     0.003   0.000   6.000   0.000
 C11  C10 #16    C9 #15     H10      37  37  37   5     0    -179.933     0.000   0.000   7.000   0.000
 H1   C2 #8      C3 #9      H2        5  37  37   5     0      -0.803     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      -0.108     0.000   0.000   7.000   0.000
 H8   C11 #17    N3 #6      H11       5  37  58  36     0      -1.140     0.002   0.000   6.000   0.000
 H8   C11 #17    C10 #16    H9        5  37  37   5     0      -0.210     0.000   0.000   7.000   0.000
 H9   C10 #16    C9 #15     H10       5  37  37   5     0      -0.016     0.000   0.000   7.000   0.000

   TOTAL TORSION STRAIN ENERGY =     4.6561


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

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
   -18.755    37.034    69.652   -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    4.312   -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    2.922    4.504   -1.581   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    0.513   -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    3.944    5.792   -1.847   -0.079  4.193  0.068 
 C5 #11     S1 #1       4.066   -0.133    0.148   -0.282   -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    4.012    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    2.425   -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      4.562   -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       4.539   -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    4.357   -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    0.836   -0.480   10.763  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    0.862   -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    0.426    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      3.320    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   -1.972  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    2.468   -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    7.181  2.792  0.021 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


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

 New Subject Molecule:
                                                                       9832115501

 
 
 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>  # 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>  # 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>  # 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>  # 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>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)    -42.47323
 
 Bond Stretching          1.89370
 Angle Bending           14.13973
 Out-of-Plane Bending     0.05390
 Stretch-Bend            -0.24420
 Bond Torsion
     Rotatable Bonds      0.85669
     Ring Bonds           2.58778
     Total Torsion        3.44448
 Nonbonded
     vdW Repulsion       41.28771
     vdW Attraction     -20.52364
     Net vdW             20.76407
 Electrostatic          -82.52490
 
     RMS gradient =  1.07E-02 Kcal/A
 OPTIMOL>  # anal
 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     0.053     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     0.103     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     0.234     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 =     1.8937


 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     109.711    106.926      2.785      0.200      1.197
 C7   O3 #3      H23    1    6   21    0     102.331    106.503     -4.172      0.311      0.793
 C2   N1 #4      C4    37   58   37    0     123.613    122.710      0.903      0.018      0.996
 C2   N1 #4      H3    37   58   36    0     117.460    118.713     -1.253      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     123.796    131.858     -8.062      1.451      0.964
 O1   C1 #5      C8    35   37   37    0     121.870    131.858     -9.988      2.255      0.964
 C2   C1 #5      C8    37   37   37    0     114.322    119.977     -5.655      0.488      0.669
 N1   C2 #6      C1    58   37   37    0     120.743    120.052      0.691      0.011      1.014
 N1   C2 #6      C3    58   37    1    0     117.251    116.528      0.723      0.012      1.027
 C1   C2 #6      C3    37   37    1    0     121.996    120.419      1.577      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     110.452    109.491      0.961      0.013      0.627
 C2   C3 #7      H133  37    1    5    0     110.531    109.491      1.040      0.015      0.627
 H131 C3 #7      H132   5    1    5    0     107.680    108.836     -1.156      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     109.529    108.836      0.693      0.005      0.516
 N1   C4 #8      C5    58   37   37    0     118.769    120.052     -1.283      0.037      1.014
 N1   C4 #8      H14   58   37    5    0     117.082    113.316      3.766      0.212      0.699
 C5   C4 #8      H14   37   37    5    0     124.146    120.571      3.575      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     118.972    119.977     -1.005      0.015      0.669
 C6   C5 #9      C8     1   37   37    0     109.798    120.419    -10.621      2.133      0.803
 O2   C6 #10     C5     6    1   37    0     104.659    107.978     -3.319      0.217      0.878
 O2   C6 #10     H161   6    1    5    0     108.860    108.577      0.283      0.001      0.781
 O2   C6 #10     H162   6    1    5    0     108.690    108.577      0.113      0.000      0.781
 C5   C6 #10     H161  37    1    5    0     111.642    109.491      2.151      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     110.304    108.836      1.468      0.024      0.516
 O2   C7 #11     O3     6    1    6    0     110.796    111.368     -0.572      0.008      1.156
 O2   C7 #11     C8     6    1   37    0     104.269    107.978     -3.709      0.272      0.878
 O2   C7 #11     H17    6    1    5    0     108.640    108.577      0.063      0.000      0.781
 O3   C7 #11     C8     6    1   37    0     109.448    107.978      1.470      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     112.953    109.491      3.462      0.161      0.627
 C1   C8 #12     C5    37   37   37    0     123.509    119.977      3.532      0.178      0.669
 C1   C8 #12     C7    37   37    1    0     127.917    120.419      7.498      0.938      0.803
 C5   C8 #12     C7    37   37    1    0     108.481    120.419    -11.938      2.718      0.803

     TOTAL ANGLE STRAIN ENERGY =    14.1397


 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     109.711      2.785      0.018      0.039      0.309
 C7   O2 #2      C6     1    6    1    0     109.711      2.785      0.028      0.061      0.309
 C7   O3 #3      H23    1    6   21    0     102.331     -4.172     -0.004      0.011      0.256
 H23  O3 #3      C7    21    6    1    0     102.331     -4.172      0.010     -0.015      0.143
 C2   N1 #4      C4    37   58   37    0     123.613      0.903      0.024      0.016      0.300
 C4   N1 #4      C2    37   58   37    0     123.613      0.903      0.014      0.010      0.300
 C2   N1 #4      H3    37   58   36    0     117.460     -1.253      0.024     -0.022      0.300
 H3   N1 #4      C2    36   58   37    0     117.460     -1.253     -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     123.796     -8.062      0.009     -0.053      0.300
 C2   C1 #5      O1    37   37   35    0     123.796     -8.062      0.037     -0.226      0.300
 O1   C1 #5      C8    35   37   37    0     121.870     -9.988      0.009     -0.066      0.300
 C8   C1 #5      O1    37   37   35    0     121.870     -9.988      0.025     -0.186      0.300
 C2   C1 #5      C8    37   37   37    0     114.322     -5.655      0.037      0.217     -0.411
 C8   C1 #5      C2    37   37   37    0     114.322     -5.655      0.025      0.145     -0.411
 N1   C2 #6      C1    58   37   37    0     120.743      0.691      0.024      0.012      0.300
 C1   C2 #6      N1    37   37   58    0     120.743      0.691      0.037      0.019      0.300
 N1   C2 #6      C3    58   37    1    0     117.251      0.723      0.024      0.013      0.300
 C3   C2 #6      N1     1   37   58    0     117.251      0.723      0.017      0.009      0.300
 C1   C2 #6      C3    37   37    1    0     121.996      1.577      0.037      0.046      0.311
 C3   C2 #6      C1     1   37   37    0     121.996      1.577      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     110.452      0.961      0.017      0.011      0.287
 H132 C3 #7      C2     5    1   37    0     110.452      0.961      0.002      0.000      0.074
 C2   C3 #7      H133  37    1    5    0     110.531      1.040      0.017      0.012      0.287
 H133 C3 #7      C2     5    1   37    0     110.531      1.040      0.002      0.000      0.074
 H131 C3 #7      H132   5    1    5    0     107.680     -1.156      0.002     -0.001      0.115
 H132 C3 #7      H131   5    1    5    0     107.680     -1.156      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     109.529      0.693      0.002      0.000      0.115
 H133 C3 #7      H132   5    1    5    0     109.529      0.693      0.002      0.000      0.115
 N1   C4 #8      C5    58   37   37    0     118.769     -1.283      0.014     -0.014      0.300
 C5   C4 #8      N1    37   37   58    0     118.769     -1.283     -0.008      0.007      0.300
 N1   C4 #8      H14   58   37    5    0     117.082      3.766      0.014      0.040      0.300
 H14  C4 #8      N1     5   37   58    0     117.082      3.766     -0.002     -0.002      0.100
 C5   C4 #8      H14   37   37    5    0     124.146      3.575     -0.008     -0.017      0.250
 H14  C4 #8      C5     5   37   37    0     124.146      3.575     -0.002     -0.005      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     118.972     -1.005     -0.008     -0.008     -0.411
 C8   C5 #9      C4    37   37   37    0     118.972     -1.005      0.006      0.006     -0.411
 C6   C5 #9      C8     1   37   37    0     109.798    -10.621     -0.009      0.119      0.485
 C8   C5 #9      C6    37   37    1    0     109.798    -10.621      0.006     -0.051      0.311
 O2   C6 #10     C5     6    1   37    0     104.659     -3.319      0.018     -0.046      0.310
 C5   C6 #10     O2    37    1    6    0     104.659     -3.319     -0.009      0.012      0.160
 O2   C6 #10     H161   6    1    5    0     108.860      0.283      0.018      0.006      0.436
 H161 C6 #10     O2     5    1    6    0     108.860      0.283      0.001      0.000      0.013
 O2   C6 #10     H162   6    1    5    0     108.690      0.113      0.018      0.002      0.436
 H162 C6 #10     O2     5    1    6    0     108.690      0.113      0.000      0.000      0.013
 C5   C6 #10     H161  37    1    5    0     111.642      2.151     -0.009     -0.014      0.287
 H161 C6 #10     C5     5    1   37    0     111.642      2.151      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     110.304      1.468      0.001      0.000      0.115
 H162 C6 #10     H161   5    1    5    0     110.304      1.468      0.000      0.000      0.115
 O2   C7 #11     O3     6    1    6    0     110.796     -0.572      0.028     -0.013      0.320
 O3   C7 #11     O2     6    1    6    0     110.796     -0.572     -0.004      0.002      0.320
 O2   C7 #11     C8     6    1   37    0     104.269     -3.709      0.028     -0.081      0.310
 C8   C7 #11     O2    37    1    6    0     104.269     -3.709      0.015     -0.022      0.160
 O2   C7 #11     H17    6    1    5    0     108.640      0.063      0.028      0.002      0.436
 H17  C7 #11     O2     5    1    6    0     108.640      0.063      0.001      0.000      0.013
 O3   C7 #11     C8     6    1   37    0     109.448      1.470     -0.004     -0.005      0.310
 C8   C7 #11     O3    37    1    6    0     109.448      1.470      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     112.953      3.462      0.015      0.036      0.287
 H17  C7 #11     C8     5    1   37    0     112.953      3.462      0.001      0.001      0.074
 C1   C8 #12     C5    37   37   37    0     123.509      3.532      0.025     -0.090     -0.411
 C5   C8 #12     C1    37   37   37    0     123.509      3.532      0.006     -0.022     -0.411
 C1   C8 #12     C7    37   37    1    0     127.917      7.498      0.025      0.145      0.311
 C7   C8 #12     C1     1   37   37    0     127.917      7.498      0.015      0.133      0.485
 C5   C8 #12     C7    37   37    1    0     108.481    -11.938      0.006     -0.057      0.311
 C7   C8 #12     C5     1   37   37    0     108.481    -11.938      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         1.026       0.001      0.025
 C2   N1   H3   C4 #8         37 58 36 37        -0.963       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        -1.137       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         0.966       0.001      0.035
 C1   C2   C3   N1 #4         37 37  1 58        -1.013       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         2.837       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     176.858     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      12.056     0.000   0.000   0.000   0.000
 O2   C7 #11     O3 #3      H23       6   1   6  21     0     159.298    -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    -101.036    -0.033   0.229  -0.710   0.722
 O3   C7 #11     C8 #12     C1        6   1  37  37     0     -66.749     0.005   0.000   0.000   0.150
 O3   C7 #11     C8 #12     C5        6   1  37  37     0     109.818     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    -116.472     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      -0.310     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      62.389    -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      56.911    -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      -0.278     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      70.955    -0.344   0.000  -0.420   0.391
 C4   C5 #9      C6 #10     H162     37  37   1   5     0     -53.644    -0.262   0.000  -0.420   0.391
 C4   C5 #9      C8 #12     C7       37  37  37   1     0    -178.988     0.002   0.000   7.000   0.000
 C5   C4 #8      N1 #4      H3       37  37  58  36     0    -179.758     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    -126.522     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     137.308     0.683   0.571   0.319   0.570
 C6   C5 #9      C4 #8      H14       1  37  37   5     0       3.035     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     101.663     0.982   0.571   0.319   0.570
 C7   O2 #2      C6 #10     H162      1   6   1   5     0    -138.161     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     129.860     0.118   0.000  -0.420   0.391
 C8   C7 #11     O3 #3      H23      37   1   6  21     0      44.861     1.190   0.712   1.320  -0.507
 H23  O3 #3      C7 #11     H17      21   6   1   5     0     -80.189     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 =     3.4445


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

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
   -60.904    20.764    41.288   -20.524   -82.525     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   35.118  4.012  0.065 
 O3 #3      O1 #1       3.214    0.375    0.919   -0.544   57.348  4.012  0.065 
 N1 #4      O1 #1       3.577    0.011    0.309   -0.298   10.190  4.049  0.066 
 C1 #5      O2 #2       3.693   -0.050    0.140   -0.190    6.371  3.936  0.063 
 C1 #5      O3 #3       3.138    0.394    0.939   -0.545    9.084  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       3.650   -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    3.695    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    4.682    6.752   -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  -24.763  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    1.706    2.838   -1.131  -47.721  4.141  0.069 
 C7 #11     N1 #4       4.162   -0.055    0.022   -0.078   -9.927  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    4.984   -1.631    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  -43.817  2.768  0.016 
 H23 #13    C1 #5       2.639    0.306    0.631   -0.325   -8.446  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>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


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

 New Subject Molecule:
                                                                       9832115501

 
 
 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>  # 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>  # 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>  # 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>  # 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>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)    -70.08179
 
 Bond Stretching          1.16955
 Angle Bending            8.32933
 Out-of-Plane Bending    -0.00771
 Stretch-Bend             0.06335
 Bond Torsion
     Rotatable Bonds      0.00185
     Ring Bonds           2.48289
     Total Torsion        2.48474
 Nonbonded
     vdW Repulsion       38.07441
     vdW Attraction     -21.35836
     Net vdW             16.71604
 Electrostatic          -98.83709
 
     RMS gradient =  1.74E-02 Kcal/A
 OPTIMOL>  # anal
 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     0.042    12.950
 C1 #2      N2 #4          3   10     0      1.373    1.369    0.004     0.006     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      1.225    1.222    0.003     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     0.010     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     0.175     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 =     1.1696


 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     121.384    120.703      0.681      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     121.872    118.916      2.956      0.188      1.004
 N1   C1 #2      O1    10    3    7    0     124.010    127.152     -3.142      0.201      0.907
 N1   C1 #2      N2    10    3   10    0     115.814    114.923      0.891      0.028      1.612
 O1   C1 #2      N2     7    3   10    0     120.173    127.152     -6.979      1.016      0.907
 C1   N2 #4      C2     3   10    3    0     126.374    120.274      6.100      0.554      0.709
 C1   N2 #4      H2     3   10   28    0     116.664    120.277     -3.613      0.169      0.575
 C2   N2 #4      H2     3   10   28    0     116.926    120.277     -3.351      0.145      0.575
 N2   C2 #5      O2    10    3    7    0     122.341    127.152     -4.811      0.476      0.907
 N2   C2 #5      C3    10    3    2    1     114.792    111.721      3.071      0.211      1.042
 O2   C2 #5      C3     7    3    2    1     122.866    122.623      0.243      0.001      0.936
 C2   C3 #7      F1     3    2   11    1     117.708    112.876      4.832      0.569      1.150
 C2   C3 #7      C4     3    2    2    1     119.821    111.297      8.524      0.816      0.545
 F1   C3 #7      C4    11    2    2    0     122.470    119.100      3.370      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     118.195    114.859      3.336      0.159      0.667
 C3   C4 #9      H4     2    2    5    0     120.019    121.004     -0.985      0.011      0.535
 N1   C5 #10     C6    10    1    1    0     112.888    109.960      2.928      0.193      1.050
 N1   C5 #10     O3    10    1    6    0     110.618    108.568      2.050      0.130      1.432
 N1   C5 #10     H5    10    1    5    0     108.196    107.646      0.550      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     110.299    110.549     -0.250      0.001      0.636
 O3   C5 #10     H5     6    1    5    0     107.874    108.577     -0.703      0.009      0.781
 C5   C6 #11     C7     1    1    1    0     102.890    109.608     -6.718      0.881      0.851
 C5   C6 #11     H61    1    1    5    0     114.546    110.549      3.997      0.217      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     113.138    110.549      2.589      0.092      0.636
 C7   C6 #11     H62    1    1    5    0     108.987    110.549     -1.562      0.034      0.636
 H61  C6 #11     H62    5    1    5    0     107.806    108.836     -1.030      0.012      0.516
 C6   C7 #12     C8     1    1    1    0     101.668    109.608     -7.940      1.241      0.851
 C6   C7 #12     H71    1    1    5    0     109.836    110.549     -0.713      0.007      0.636
 C6   C7 #12     H72    1    1    5    0     113.631    110.549      3.082      0.130      0.636
 C8   C7 #12     H71    1    1    5    0     110.173    110.549     -0.376      0.002      0.636
 C8   C7 #12     H72    1    1    5    0     113.008    110.549      2.459      0.083      0.636
 H71  C7 #12     H72    5    1    5    0     108.390    108.836     -0.446      0.002      0.516
 C7   C8 #13     O3     1    1    6    0     106.251    108.133     -1.882      0.078      0.992
 C7   C8 #13     H81    1    1    5    0     112.703    110.549      2.154      0.064      0.636
 C7   C8 #13     H82    1    1    5    0     111.359    110.549      0.810      0.009      0.636
 O3   C8 #13     H81    6    1    5    0     109.701    108.577      1.124      0.021      0.781
 O3   C8 #13     H82    6    1    5    0     107.988    108.577     -0.589      0.006      0.781
 H81  C8 #13     H82    5    1    5    0     108.712    108.836     -0.124      0.000      0.516
 C5   O3 #14     C8     1    6    1    0     108.498    106.926      1.572      0.064      1.197

     TOTAL ANGLE STRAIN ENERGY =     8.3293


 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     121.384      0.681      0.024      0.012      0.300
 C4   N1 #1      C1     2   10    3    0     121.384      0.681      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     121.872      2.956      0.023      0.051      0.300
 C5   N1 #1      C4     1   10    2    0     121.872      2.956      0.027      0.060      0.300
 N1   C1 #2      O1    10    3    7    0     124.010     -3.142      0.024     -0.067      0.353
 O1   C1 #2      N1     7    3   10    0     124.010     -3.142      0.007     -0.041      0.771
 N1   C1 #2      N2    10    3   10    0     115.814      0.891      0.024      0.056      1.050
 N2   C1 #2      N1    10    3   10    0     115.814      0.891      0.004      0.009      1.050
 O1   C1 #2      N2     7    3   10    0     120.173     -6.979      0.007     -0.092      0.771
 N2   C1 #2      O1    10    3    7    0     120.173     -6.979      0.004     -0.024      0.353
 C1   N2 #4      C2     3   10    3    0     126.374      6.100      0.004     -0.013     -0.219
 C2   N2 #4      C1     3   10    3    0     126.374      6.100      0.001     -0.005     -0.219
 C1   N2 #4      H2     3   10   28    0     116.664     -3.613      0.004     -0.005      0.137
 H2   N2 #4      C1    28   10    3    0     116.664     -3.613     -0.007      0.004      0.066
 C2   N2 #4      H2     3   10   28    0     116.926     -3.351      0.001     -0.002      0.137
 H2   N2 #4      C2    28   10    3    0     116.926     -3.351     -0.007      0.004      0.066
 N2   C2 #5      O2    10    3    7    0     122.341     -4.811      0.001     -0.006      0.353
 O2   C2 #5      N2     7    3   10    0     122.341     -4.811      0.003     -0.032      0.771
 N2   C2 #5      C3    10    3    2    1     114.792      3.071      0.001      0.006      0.600
 C3   C2 #5      N2     2    3   10    1     114.792      3.071      0.006      0.014      0.298
 O2   C2 #5      C3     7    3    2    1     122.866      0.243      0.003      0.002      0.794
 C3   C2 #5      O2     2    3    7    1     122.866      0.243      0.006      0.001      0.214
 C2   C3 #7      F1     3    2   11    1     117.708      4.832      0.006      0.022      0.300
 F1   C3 #7      C2    11    2    3    1     117.708      4.832     -0.005     -0.017      0.300
 C2   C3 #7      C4     3    2    2    2     119.821      8.524      0.006      0.014      0.112
 C4   C3 #7      C2     2    2    3    2     119.821      8.524     -0.001     -0.002      0.155
 F1   C3 #7      C4    11    2    2    0     122.470      3.370     -0.005     -0.012      0.300
 C4   C3 #7      F1     2    2   11    0     122.470      3.370     -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     118.195      3.336      0.023      0.057      0.300
 H4   C4 #9      N1     5    2   10    0     118.195      3.336      0.002      0.001      0.100
 C3   C4 #9      H4     2    2    5    0     120.019     -0.985     -0.001      0.000      0.207
 H4   C4 #9      C3     5    2    2    0     120.019     -0.985      0.002     -0.001      0.157
 N1   C5 #10     C6    10    1    1    0     112.888      2.928      0.027      0.067      0.338
 C6   C5 #10     N1     1    1   10    0     112.888      2.928      0.019      0.027      0.187
 N1   C5 #10     O3    10    1    6    0     110.618      2.050      0.027      0.041      0.300
 O3   C5 #10     N1     6    1   10    0     110.618      2.050      0.022      0.035      0.300
 N1   C5 #10     H5    10    1    5    0     108.196      0.550      0.027      0.010      0.261
 H5   C5 #10     N1     5    1   10    0     108.196      0.550      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     110.299     -0.250      0.019     -0.003      0.227
 H5   C5 #10     C6     5    1    1    0     110.299     -0.250      0.003      0.000      0.070
 O3   C5 #10     H5     6    1    5    0     107.874     -0.703      0.022     -0.017      0.436
 H5   C5 #10     O3     5    1    6    0     107.874     -0.703      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     114.546      3.997      0.019      0.044      0.227
 H61  C6 #11     C5     5    1    1    0     114.546      3.997      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     113.138      2.589      0.000      0.001      0.227
 H61  C6 #11     C7     5    1    1    0     113.138      2.589      0.001      0.000      0.070
 C7   C6 #11     H62    1    1    5    0     108.987     -1.562      0.000      0.000      0.227
 H62  C6 #11     C7     5    1    1    0     108.987     -1.562      0.004     -0.001      0.070
 H61  C6 #11     H62    5    1    5    0     107.806     -1.030      0.001      0.000      0.115
 H62  C6 #11     H61    5    1    5    0     107.806     -1.030      0.004     -0.001      0.115
 C6   C7 #12     C8     1    1    1    0     101.668     -7.940      0.000     -0.002      0.206
 C8   C7 #12     C6     1    1    1    0     101.668     -7.940      0.002     -0.010      0.206
 C6   C7 #12     H71    1    1    5    0     109.836     -0.713      0.000      0.000      0.227
 H71  C7 #12     C6     5    1    1    0     109.836     -0.713      0.003      0.000      0.070
 C6   C7 #12     H72    1    1    5    0     113.631      3.082      0.000      0.001      0.227
 H72  C7 #12     C6     5    1    1    0     113.631      3.082      0.000      0.000      0.070
 C8   C7 #12     H71    1    1    5    0     110.173     -0.376      0.002     -0.001      0.227
 H71  C7 #12     C8     5    1    1    0     110.173     -0.376      0.003      0.000      0.070
 C8   C7 #12     H72    1    1    5    0     113.008      2.459      0.002      0.003      0.227
 H72  C7 #12     C8     5    1    1    0     113.008      2.459      0.000      0.000      0.070
 H71  C7 #12     H72    5    1    5    0     108.390     -0.446      0.003      0.000      0.115
 H72  C7 #12     H71    5    1    5    0     108.390     -0.446      0.000      0.000      0.115
 C7   C8 #13     O3     1    1    6    0     106.251     -1.882      0.002     -0.002      0.173
 O3   C8 #13     C7     6    1    1    0     106.251     -1.882      0.015     -0.030      0.417
 C7   C8 #13     H81    1    1    5    0     112.703      2.154      0.002      0.003      0.227
 H81  C8 #13     C7     5    1    1    0     112.703      2.154      0.000      0.000      0.070
 C7   C8 #13     H82    1    1    5    0     111.359      0.810      0.002      0.001      0.227
 H82  C8 #13     C7     5    1    1    0     111.359      0.810      0.002      0.000      0.070
 O3   C8 #13     H81    6    1    5    0     109.701      1.124      0.015      0.019      0.436
 H81  C8 #13     O3     5    1    6    0     109.701      1.124      0.000      0.000      0.013
 O3   C8 #13     H82    6    1    5    0     107.988     -0.589      0.015     -0.010      0.436
 H82  C8 #13     O3     5    1    6    0     107.988     -0.589      0.002      0.000      0.013
 H81  C8 #13     H82    5    1    5    0     108.712     -0.124      0.000      0.000      0.115
 H82  C8 #13     H81    5    1    5    0     108.712     -0.124      0.002      0.000      0.115
 C5   O3 #14     C8     1    6    1    0     108.498      1.572      0.022      0.027      0.309
 C8   O3 #14     C5     1    6    1    0     108.498      1.572      0.015      0.018      0.309

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.0633


 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        -0.544       0.001      0.113
 N1   C1   N2   O1 #3         10  3 10  7         0.501       0.001      0.113
 O1   C1   N2   N1 #1          7  3 10 10        -0.521       0.001      0.113
 C1   N2   C2   H2 #15         3 10  3 28         2.041      -0.003     -0.030
 C1   N2   H2   C2 #5          3 10 28  3        -1.839      -0.002     -0.030
 C2   N2   H2   C1 #2          3 10 28  3         1.843      -0.002     -0.030
 N2   C2   O2   C3 #7         10  3  7  2        -0.365       0.000      0.116
 N2   C2   C3   O2 #6         10  3  2  7         0.339       0.000      0.116
 O2   C2   C3   N2 #4          7  3  2 10        -0.367       0.000      0.116
 C2   C3   F1   C4 #9          3  2 11  2        -0.293       0.000      0.020
 C2   C3   C4   F1 #8          3  2  2 11         0.299       0.000      0.020
 F1   C3   C4   C2 #5         11  2  2  3        -0.307       0.000      0.020
 N1   C4   C3   H4 #16        10  2  2  5         0.254       0.000      0.020
 N1   C4   H4   C3 #7         10  2  5  2        -0.245       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      -2.089     0.008   0.000   6.000   0.000
 N1   C1 #2      N2 #4      H2       10   3  10  28     0    -179.805     0.000   0.000   3.495   1.291
 N1   C4 #9      C3 #7      C2       10   2   2   3     0       0.222     0.000   0.000  12.000   0.000
 N1   C4 #9      C3 #7      F1       10   2   2  11     0     179.868     0.000   0.000  12.000   0.000
 N1   C5 #10     C6 #11     C7       10   1   1   1     0     -98.450     0.214   0.000   0.000   0.300
 N1   C5 #10     C6 #11     H61      10   1   1   5     0      24.757     0.271   0.000   0.000   0.427
 N1   C5 #10     C6 #11     H62      10   1   1   5     0     145.837     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      -0.810     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     -78.486     0.256  -1.027   0.694   0.948
 C1   N1 #1      C5 #10     O3        3  10   1   6     0     161.829     0.210   0.000   0.000   1.000
 C1   N1 #1      C5 #10     H5        3  10   1   5     0      43.869    -1.148  -2.099   1.363   0.021
 C1   N2 #4      C2 #5      O2        3  10   3   7     0    -178.061    -0.001   0.776  -0.585  -0.145
 C1   N2 #4      C2 #5      C3        3  10   3   2     2       1.538     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      -0.384     0.981   1.435   4.975  -0.454
 N2   C1 #2      N1 #1      C4       10   3  10   2     0       1.629     0.005   0.000   6.000   0.000
 N2   C1 #2      N1 #1      C5       10   3  10   1     0     179.722     0.000   0.000   6.000   0.000
 N2   C2 #5      C3 #7      F1       10   3   2  11     1     179.816     0.000   0.000   2.500   0.000
 N2   C2 #5      C3 #7      C4       10   3   2   2     1      -0.521     0.475   0.095   1.583   0.380
 C2   C3 #7      C4 #9      H4        3   2   2   5     0     179.929     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      -0.588     0.000   0.000   2.500   0.000
 O2   C2 #5      C3 #7      C4        7   3   2   2     1     179.075     0.001   0.362   1.978   0.000
 C3   C2 #5      N2 #4      H2        2   3  10  28     2     179.249     0.001  -0.287   7.142   0.120
 C3   C4 #9      N1 #1      C5        2   2  10   1     0    -178.805     0.003   0.000   6.000   0.000
 F1   C3 #7      C4 #9      H4       11   2   2   5     0      -0.425     0.001   0.000  12.000   0.000
 C4   N1 #1      C5 #10     C6        2  10   1   1     0      99.598     0.222   0.000   0.000   0.300
 C4   N1 #1      C5 #10     O3        2  10   1   6     0     -20.088     0.224   0.000   0.000   0.300
 C4   N1 #1      C5 #10     H5        2  10   1   5     0    -138.048     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     -34.992     0.369   0.144  -0.547   1.126
 C5   C6 #11     C7 #12     H71       1   1   1   5     0      81.677    -0.175   0.639  -0.630   0.264
 C5   C6 #11     C7 #12     H72       1   1   1   5     0    -156.727     0.014   0.639  -0.630   0.264
 C5   O3 #14     C8 #13     C7        1   6   1   1     5     -21.650    -0.391   0.000   0.243  -0.596
 C5   O3 #14     C8 #13     H81       1   6   1   5     0    -143.749     0.543   0.571   0.319   0.570
 C5   O3 #14     C8 #13     H82       1   6   1   5     0      97.922     0.959   0.571   0.319   0.570
 C6   C5 #10     O3 #14     C8        1   1   6   1     5      -1.271    -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     155.783     0.015   0.639  -0.630   0.264
 C6   C7 #12     C8 #13     H82       1   1   1   5     0     -81.737    -0.175   0.639  -0.630   0.264
 C7   C6 #11     C5 #10     O3        1   1   1   6     5      23.377     0.036   0.000   0.000   0.054
 C7   C6 #11     C5 #10     H5        1   1   1   5     0     140.381     0.013   0.639  -0.630   0.264
 C8   C7 #12     C6 #11     H61       1   1   1   5     0    -159.133     0.012   0.639  -0.630   0.264
 C8   C7 #12     C6 #11     H62       1   1   1   5     0      80.952    -0.173   0.639  -0.630   0.264
 C8   O3 #14     C5 #10     H5        1   6   1   5     0    -119.867     0.953   0.571   0.319   0.570
 O3   C5 #10     C6 #11     H61       6   1   1   5     0     146.584     0.435  -0.654   1.072   0.279
 O3   C5 #10     C6 #11     H62       6   1   1   5     0     -92.335     0.913  -0.654   1.072   0.279
 O3   C8 #13     C7 #12     H71       6   1   1   5     0     -80.812     0.740  -0.654   1.072   0.279
 O3   C8 #13     C7 #12     H72       6   1   1   5     0     157.777     0.213  -0.654   1.072   0.279
 H5   C5 #10     C6 #11     H61       5   1   1   5     0     -96.412    -1.034   0.284  -1.386   0.314
 H5   C5 #10     C6 #11     H62       5   1   1   5     0      24.669     0.230   0.284  -1.386   0.314
 H61  C6 #11     C7 #12     H71       5   1   1   5     0     -42.465    -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    -162.379    -0.058   0.284  -1.386   0.314
 H62  C6 #11     C7 #12     H72       5   1   1   5     0     -40.783    -0.269   0.284  -1.386   0.314
 H71  C7 #12     C8 #13     H81       5   1   1   5     0      39.360    -0.223   0.284  -1.386   0.314
 H71  C7 #12     C8 #13     H82       5   1   1   5     0     161.840    -0.062   0.284  -1.386   0.314
 H72  C7 #12     C8 #13     H81       5   1   1   5     0     -82.051    -1.104   0.284  -1.386   0.314
 H72  C7 #12     C8 #13     H82       5   1   1   5     0      40.429    -0.257   0.284  -1.386   0.314

   TOTAL TORSION STRAIN ENERGY =     2.4847


 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       2.797    2.104    3.376   -1.272  -25.266  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    3.827    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   27.524  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  -26.037  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   -1.293    2.048  3.936  0.063 
 H2 #15     O1 #3       2.448   -0.019    0.018   -0.038  -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       3.424   -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    1.702   -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      3.254   -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>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


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

 New Subject Molecule:
                                                                       9832115501

 
 
 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>  # 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>  # 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>  # 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>  # 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>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     33.27498
 
 Bond Stretching          2.67257
 Angle Bending            9.34419
 Out-of-Plane Bending     0.30285
 Stretch-Bend             1.30560
 Bond Torsion
     Rotatable Bonds      9.63346
     Ring Bonds           0.25425
     Total Torsion        9.88771
 Nonbonded
     vdW Repulsion       52.60232
     vdW Attraction     -24.82255
     Net vdW             27.77977
 Electrostatic          -18.01772
 
     RMS gradient =  2.37E-02 Kcal/A
 OPTIMOL>  # anal
 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     0.234     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      1.403    1.374    0.029     0.329     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     0.332     5.573
 C4 #4      N2 #13        37   45     0      1.470    1.431    0.039     0.469     4.705
 C5 #5      C6 #6         37   37     0      1.400    1.374    0.026     0.263     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 =     2.6726


 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     118.905    119.977     -1.072      0.017      0.669
 C2   C1 #1      C7    37   37    3    1     123.862    114.475      9.387      1.440      0.798
 C6   C1 #1      C7    37   37    3    1     117.225    114.475      2.750      0.130      0.798
 C1   C2 #2      C3    37   37   37    0     121.627    119.977      1.650      0.039      0.669
 C1   C2 #2      N1    37   37   45    0     120.687    112.337      8.350      1.603      1.114
 C3   C2 #2      N1    37   37   45    0     117.598    112.337      5.261      0.651      1.114
 C2   C3 #3      C4    37   37   37    0     118.614    119.977     -1.363      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     121.188    120.571      0.617      0.005      0.563
 C3   C4 #4      C5    37   37   37    0     120.627    119.977      0.650      0.006      0.669
 C3   C4 #4      N2    37   37   45    0     119.710    112.337      7.373      1.259      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     119.812    119.977     -0.165      0.000      0.669
 C4   C5 #5      H51   37   37    5    0     121.226    120.571      0.655      0.005      0.563
 C6   C5 #5      H51   37   37    5    0     118.962    120.571     -1.609      0.032      0.563
 C1   C6 #6      C5    37   37   37    0     120.394    119.977      0.417      0.003      0.669
 C1   C6 #6      H61   37   37    5    0     120.134    120.571     -0.437      0.002      0.563
 C5   C6 #6      H61   37   37    5    0     119.470    120.571     -1.101      0.015      0.563
 C1   C7 #7      O1    37    3    6    1     111.266    102.881      8.385      1.172      0.808
 C1   C7 #7      O2    37    3    7    1     125.634    119.968      5.666      0.496      0.734
 O1   C7 #7      O2     6    3    7    0     122.873    124.425     -1.552      0.062      1.155
 C7   O1 #8      H1     3    6   24    0     105.103    111.948     -6.845      0.627      0.583
 C2   N1 #10     O3    37   45   32    0     116.876    117.857     -0.981      0.028      1.298
 C2   N1 #10     O4    37   45   32    0     117.002    117.857     -0.855      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     117.455    117.857     -0.402      0.005      1.298
 C4   N2 #13     O6    37   45   32    0     117.628    117.857     -0.229      0.001      1.298
 O5   N2 #13     O6    32   45   32    0     124.917    128.036     -3.119      0.320      1.467

     TOTAL ANGLE STRAIN ENERGY =     9.3442


 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     118.905     -1.072      0.025      0.027     -0.411
 C6   C1 #1      C2    37   37   37    0     118.905     -1.072      0.029      0.032     -0.411
 C2   C1 #1      C7    37   37    3    1     123.862      9.387      0.025      0.127      0.217
 C7   C1 #1      C2     3   37   37    1     123.862      9.387      0.017      0.073      0.179
 C6   C1 #1      C7    37   37    3    1     117.225      2.750      0.029      0.044      0.217
 C7   C1 #1      C6     3   37   37    1     117.225      2.750      0.017      0.021      0.179
 C1   C2 #2      C3    37   37   37    0     121.627      1.650      0.025     -0.042     -0.411
 C3   C2 #2      C1    37   37   37    0     121.627      1.650      0.029     -0.050     -0.411
 C1   C2 #2      N1    37   37   45    0     120.687      8.350      0.025      0.156      0.300
 N1   C2 #2      C1    45   37   37    0     120.687      8.350      0.019      0.119      0.300
 C3   C2 #2      N1    37   37   45    0     117.598      5.261      0.029      0.117      0.300
 N1   C2 #2      C3    45   37   37    0     117.598      5.261      0.019      0.075      0.300
 C2   C3 #3      C4    37   37   37    0     118.614     -1.363      0.029      0.042     -0.411
 C4   C3 #3      C2    37   37   37    0     118.614     -1.363      0.027      0.037     -0.411
 C2   C3 #3      H31   37   37    5    0     120.193     -0.378      0.029     -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     121.188      0.617      0.027      0.010      0.250
 H31  C3 #3      C4     5   37   37    0     121.188      0.617      0.006      0.002      0.279
 C3   C4 #4      C5    37   37   37    0     120.627      0.650      0.027     -0.018     -0.411
 C5   C4 #4      C3    37   37   37    0     120.627      0.650      0.030     -0.020     -0.411
 C3   C4 #4      N2    37   37   45    0     119.710      7.373      0.027      0.147      0.300
 N2   C4 #4      C3    45   37   37    0     119.710      7.373      0.039      0.215      0.300
 C5   C4 #4      N2    37   37   45    0     119.660      7.323      0.030      0.164      0.300
 N2   C4 #4      C5    45   37   37    0     119.660      7.323      0.039      0.213      0.300
 C4   C5 #5      C6    37   37   37    0     119.812     -0.165      0.030      0.005     -0.411
 C6   C5 #5      C4    37   37   37    0     119.812     -0.165      0.026      0.004     -0.411
 C4   C5 #5      H51   37   37    5    0     121.226      0.655      0.030      0.012      0.250
 H51  C5 #5      C4     5   37   37    0     121.226      0.655      0.006      0.003      0.279
 C6   C5 #5      H51   37   37    5    0     118.962     -1.609      0.026     -0.027      0.250
 H51  C5 #5      C6     5   37   37    0     118.962     -1.609      0.006     -0.007      0.279
 C1   C6 #6      C5    37   37   37    0     120.394      0.417      0.029     -0.013     -0.411
 C5   C6 #6      C1    37   37   37    0     120.394      0.417      0.026     -0.011     -0.411
 C1   C6 #6      H61   37   37    5    0     120.134     -0.437      0.029     -0.008      0.250
 H61  C6 #6      C1     5   37   37    0     120.134     -0.437      0.007     -0.002      0.279
 C5   C6 #6      H61   37   37    5    0     119.470     -1.101      0.026     -0.018      0.250
 H61  C6 #6      C5     5   37   37    0     119.470     -1.101      0.007     -0.005      0.279
 C1   C7 #7      O1    37    3    6    2     111.266      8.385      0.017      0.064      0.175
 O1   C7 #7      C1     6    3   37    2     111.266      8.385     -0.015     -0.108      0.350
 C1   C7 #7      O2    37    3    7    2     125.634      5.666      0.017      0.002      0.007
 O2   C7 #7      C1     7    3   37    2     125.634      5.666     -0.008     -0.077      0.707
 O1   C7 #7      O2     6    3    7    0     122.873     -1.552     -0.015      0.028      0.494
 O2   C7 #7      O1     7    3    6    0     122.873     -1.552     -0.008      0.017      0.578
 C7   O1 #8      H1     3    6   24    0     105.103     -6.845     -0.015      0.054      0.215
 H1   O1 #8      C7    24    6    3    0     105.103     -6.845      0.002     -0.002      0.064
 C2   N1 #10     O3    37   45   32    0     116.876     -0.981      0.019     -0.014      0.300
 O3   N1 #10     C2    32   45   37    0     116.876     -0.981      0.004     -0.003      0.300
 C2   N1 #10     O4    37   45   32    0     117.002     -0.855      0.019     -0.012      0.300
 O4   N1 #10     C2    32   45   37    0     117.002     -0.855      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     117.455     -0.402      0.039     -0.012      0.300
 O5   N2 #13     C4    32   45   37    0     117.455     -0.402      0.005     -0.001      0.300
 C4   N2 #13     O6    37   45   32    0     117.628     -0.229      0.039     -0.007      0.300
 O6   N2 #13     C4    32   45   37    0     117.628     -0.229      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 =     1.3056


 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        -0.865       0.000      0.027
 C2   C1   C7   C6 #6         37 37  3 37         0.911       0.000      0.027
 C6   C1   C7   C2 #2         37 37  3 37        -0.851       0.000      0.027
 C1   C2   C3   N1 #10        37 37 37 45        -3.016       0.007      0.035
 C1   C2   N1   C3 #3         37 37 45 37         2.987       0.007      0.035
 C3   C2   N1   C1 #1         37 37 45 37        -2.898       0.006      0.035
 C2   C3   C4   H31 #17       37 37 37  5        -0.664       0.000      0.015
 C2   C3   H31  C4 #4         37 37  5 37         0.675       0.000      0.015
 C4   C3   H31  C2 #2         37 37  5 37        -0.682       0.000      0.015
 C3   C4   C5   N2 #13        37 37 37 45        -0.546       0.000      0.035
 C3   C4   N2   C5 #5         37 37 45 37         0.541       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         0.081       0.000      0.015
 C4   C5   H51  C6 #6         37 37  5 37        -0.082       0.000      0.015
 C6   C5   H51  C4 #4         37 37  5 37         0.081       0.000      0.015
 C1   C6   C5   H61 #19       37 37 37  5        -0.560       0.000      0.015
 C1   C6   H61  C5 #5         37 37  5 37         0.558       0.000      0.015
 C5   C6   H61  C1 #1         37 37  5 37        -0.554       0.000      0.015
 C1   C7   O1   O2 #9         37  3  6  7         4.369       0.053      0.127
 C1   C7   O2   O1 #8         37  3  7  6        -5.011       0.070      0.127
 O1   C7   O2   C1 #1          6  3  7 37         4.849       0.065      0.127
 C2   N1   O3   O4 #12        37 45 32 32        -2.936       0.028      0.150
 C2   N1   O4   O3 #11        37 45 32 32         2.939       0.028      0.150
 O3   N1   O4   C2 #2         32 45 32 37        -3.239       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 =     0.3029


 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    -179.991     0.000   0.000   7.000   0.000
 C1   C2 #2      N1 #10     O3       37  37  45  32     0     127.680     1.127   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      -0.276     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    -179.243     0.001   0.000   7.000   0.000
 C2   C1 #1      C7 #7      O1       37  37   3   6     1     -40.651     0.740   0.000   1.743   0.000
 C2   C1 #1      C7 #7      O2       37  37   3   7     1     144.727     0.752   0.000   2.256   0.000
 C2   C3 #3      C4 #4      C5       37  37  37  37     0       0.391     0.000   0.000   7.000   0.000
 C2   C3 #3      C4 #4      N2       37  37  37  45     0     179.762     0.000   0.000   7.000   0.000
 C3   C2 #2      C1 #1      C6       37  37  37  37     0      -1.669     0.006   0.000   7.000   0.000
 C3   C2 #2      C1 #1      C7       37  37  37   3     0     177.289     0.016   0.000   7.000   0.000
 C3   C2 #2      N1 #10     O3       37  37  45  32     0     -55.690     1.228   0.000   1.800   0.000
 C3   C2 #2      N1 #10     O4       37  37  45  32     0     121.014     1.322   0.000   1.800   0.000
 C3   C4 #4      C5 #5      C6       37  37  37  37     0      -0.637     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    -175.819     0.037   0.000   7.000   0.000
 C4   C5 #5      C6 #6      H61      37  37  37   5     0    -179.633     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    -177.624     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     -36.298     0.791   0.000   2.256   0.000
 C6   C5 #5      C4 #4      N2       37  37  37  45     0     179.992     0.000   0.000   7.000   0.000
 C7   C1 #1      C2 #2      N1        3  37  37  45     0      -6.219     0.082   0.000   7.000   0.000
 C7   C1 #1      C6 #6      H61       3  37  37   5     0       1.729     0.006   0.000   7.000   0.000
 O2   C7 #7      O1 #8      H1        7   3   6  24     0      -4.567     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       0.539     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       0.274     0.000   0.000   7.000   0.000

   TOTAL TORSION STRAIN ENERGY =     9.8877


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

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    19.396    27.780    52.602   -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    5.579   -1.797    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    5.488   -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       3.601   -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    1.843   -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   47.514  4.006  0.070 
 N1 #10     O1 #8       2.777    1.616    2.709   -1.093  -69.243  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    2.460   -1.003    6.632  3.955  0.064 
 O3 #11     C4 #4       4.228   -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       2.932    1.167    2.061   -0.894   -3.744  3.955  0.064 
 O4 #12     C3 #3       3.356    0.106    0.480   -0.375    5.704  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    3.943   -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    5.346  3.955  0.064 
 O6 #15     C5 #5       2.742    2.519    3.887   -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   41.236  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      2.727    0.164    0.435   -0.271   -9.326  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    0.897   -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   12.242  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    0.413   -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>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


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

 New Subject Molecule:
                                                                       9832115501

 
 
 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>  # 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>  # 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>  # 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>  # 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>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)    148.41423
 
 Bond Stretching          2.99966
 Angle Bending            2.45261
 Out-of-Plane Bending     0.00899
 Stretch-Bend             0.74536
 Bond Torsion
     Rotatable Bonds      3.57457
     Ring Bonds           0.08920
     Total Torsion        3.66377
 Nonbonded
     vdW Repulsion       46.92028
     vdW Attraction     -21.31238
     Net vdW             25.60790
 Electrostatic          112.93595
 
     RMS gradient =  2.59E-02 Kcal/A
 OPTIMOL>  # anal
 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     0.060     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     0.238     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     0.300     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 =     2.9997


 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     121.021    118.713      2.308      0.075      0.650
 C5   N1 #1      H1    37   58   36    0     116.299    118.713     -2.414      0.084      0.650
 N1   C1 #2      C2    58   37   37    0     118.582    120.052     -1.470      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     124.454    122.227      2.227      0.092      0.864
 C1   C2 #3      C3    37   37   37    0     119.680    119.977     -0.297      0.001      0.669
 C1   C2 #3      H2    37   37    5    0     122.096    120.571      1.525      0.028      0.563
 C3   C2 #3      H2    37   37    5    0     118.190    120.571     -2.381      0.071      0.563
 C2   C3 #4      C4    37   37   37    0     119.745    119.977     -0.232      0.001      0.669
 C2   C3 #4      H3    37   37    5    0     120.522    120.571     -0.049      0.000      0.563
 C4   C3 #4      H3    37   37    5    0     119.728    120.571     -0.843      0.009      0.563
 C3   C4 #5      C5    37   37   37    0     119.174    119.977     -0.803      0.010      0.669
 C3   C4 #5      H4    37   37    5    0     120.333    120.571     -0.238      0.001      0.563
 C5   C4 #5      H4    37   37    5    0     120.491    120.571     -0.080      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     117.146    113.316      3.830      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     122.677    122.710     -0.033      0.000      0.996
 C6   N2 #7      H6    37   58   36    0     121.019    118.713      2.306      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     118.582    120.052     -1.470      0.049      1.014
 C6   C7 #9      C8    37   37   37    0     119.681    119.977     -0.296      0.001      0.669
 C6   C7 #9      H7    37   37    5    0     122.100    120.571      1.529      0.029      0.563
 C8   C7 #9      H7    37   37    5    0     118.186    120.571     -2.385      0.071      0.563
 C7   C8 #10     C9    37   37   37    0     119.743    119.977     -0.234      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     119.730    120.571     -0.841      0.009      0.563
 C8   C9 #11     C10   37   37   37    0     119.175    119.977     -0.802      0.009      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     120.490    120.571     -0.081      0.000      0.563
 N2   C10 #12    C9    58   37   37    0     120.142    120.052      0.090      0.000      1.014
 N2   C10 #12    H10   58   37    5    0     117.146    113.316      3.830      0.219      0.699
 C9   C10 #12    H10   37   37    5    0     122.712    120.571      2.141      0.056      0.563

     TOTAL ANGLE STRAIN ENERGY =     2.4526


 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     121.021      2.308      0.030      0.052      0.300
 H1   N1 #1      C1    36   58   37    0     121.021      2.308      0.004      0.003      0.100
 C5   N1 #1      H1    37   58   36    0     116.299     -2.414      0.022     -0.039      0.300
 H1   N1 #1      C5    36   58   37    0     116.299     -2.414      0.004     -0.003      0.100
 N1   C1 #2      C2    58   37   37    0     118.582     -1.470      0.030     -0.033      0.300
 C2   C1 #2      N1    37   37   58    0     118.582     -1.470      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     124.454      2.227      0.028      0.047      0.300
 C6   C1 #2      C2    37   37   37    1     124.454      2.227      0.031      0.052      0.300
 C1   C2 #3      C3    37   37   37    0     119.680     -0.297      0.028      0.009     -0.411
 C3   C2 #3      C1    37   37   37    0     119.680     -0.297      0.019      0.006     -0.411
 C1   C2 #3      H2    37   37    5    0     122.096      1.525      0.028      0.027      0.250
 H2   C2 #3      C1     5   37   37    0     122.096      1.525      0.005      0.006      0.279
 C3   C2 #3      H2    37   37    5    0     118.190     -2.381      0.019     -0.028      0.250
 H2   C2 #3      C3     5   37   37    0     118.190     -2.381      0.005     -0.009      0.279
 C2   C3 #4      C4    37   37   37    0     119.745     -0.232      0.019      0.005     -0.411
 C4   C3 #4      C2    37   37   37    0     119.745     -0.232      0.015      0.004     -0.411
 C2   C3 #4      H3    37   37    5    0     120.522     -0.049      0.019     -0.001      0.250
 H3   C3 #4      C2     5   37   37    0     120.522     -0.049      0.008      0.000      0.279
 C4   C3 #4      H3    37   37    5    0     119.728     -0.843      0.015     -0.008      0.250
 H3   C3 #4      C4     5   37   37    0     119.728     -0.843      0.008     -0.005      0.279
 C3   C4 #5      C5    37   37   37    0     119.174     -0.803      0.015      0.012     -0.411
 C5   C4 #5      C3    37   37   37    0     119.174     -0.803      0.012      0.010     -0.411
 C3   C4 #5      H4    37   37    5    0     120.333     -0.238      0.015     -0.002      0.250
 H4   C4 #5      C3     5   37   37    0     120.333     -0.238      0.006     -0.001      0.279
 C5   C4 #5      H4    37   37    5    0     120.491     -0.080      0.012     -0.001      0.250
 H4   C4 #5      C5     5   37   37    0     120.491     -0.080      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     117.146      3.830      0.022      0.062      0.300
 H5   C5 #6      N1     5   37   58    0     117.146      3.830      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     122.677     -0.033      0.030     -0.001      0.300
 C10  N2 #7      C6    37   58   37    0     122.677     -0.033      0.022     -0.001      0.300
 C6   N2 #7      H6    37   58   36    0     121.019      2.306      0.030      0.052      0.300
 H6   N2 #7      C6    36   58   37    0     121.019      2.306      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     118.582     -1.470      0.030     -0.033      0.300
 C7   C6 #8      N2    37   37   58    0     118.582     -1.470      0.028     -0.031      0.300
 C6   C7 #9      C8    37   37   37    0     119.681     -0.296      0.028      0.009     -0.411
 C8   C7 #9      C6    37   37   37    0     119.681     -0.296      0.019      0.006     -0.411
 C6   C7 #9      H7    37   37    5    0     122.100      1.529      0.028      0.027      0.250
 H7   C7 #9      C6     5   37   37    0     122.100      1.529      0.005      0.006      0.279
 C8   C7 #9      H7    37   37    5    0     118.186     -2.385      0.019     -0.028      0.250
 H7   C7 #9      C8     5   37   37    0     118.186     -2.385      0.005     -0.009      0.279
 C7   C8 #10     C9    37   37   37    0     119.743     -0.234      0.019      0.005     -0.411
 C9   C8 #10     C7    37   37   37    0     119.743     -0.234      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     119.730     -0.841      0.015     -0.008      0.250
 H8   C8 #10     C9     5   37   37    0     119.730     -0.841      0.008     -0.005      0.279
 C8   C9 #11     C10   37   37   37    0     119.175     -0.802      0.015      0.012     -0.411
 C10  C9 #11     C8    37   37   37    0     119.175     -0.802      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     120.490     -0.081      0.012     -0.001      0.250
 H9   C9 #11     C10    5   37   37    0     120.490     -0.081      0.006      0.000      0.279
 N2   C10 #12    C9    58   37   37    0     120.142      0.090      0.022      0.001      0.300
 C9   C10 #12    N2    37   37   58    0     120.142      0.090      0.012      0.001      0.300
 N2   C10 #12    H10   58   37    5    0     117.146      3.830      0.022      0.062      0.300
 H10  C10 #12    N2     5   37   58    0     117.146      3.830      0.003      0.003      0.100
 C9   C10 #12    H10   37   37    5    0     122.712      2.141      0.012      0.017      0.250
 H10  C10 #12    C9     5   37   37    0     122.712      2.141      0.003      0.005      0.279

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.7454


 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         0.480       0.000      0.025
 C1   N1   H1   C5 #6         37 58 36 37        -0.472       0.000      0.025
 C5   N1   H1   C1 #2         37 58 36 37         0.451       0.000      0.025
 N1   C1   C2   C6 #8         58 37 37 37         0.263       0.000      0.035
 N1   C1   C6   C2 #3         58 37 37 37        -0.260       0.000      0.035
 C2   C1   C6   N1 #1         37 37 37 58         0.281       0.000      0.035
 C1   C2   C3   H2 #14        37 37 37  5         1.825       0.001      0.015
 C1   C2   H2   C3 #4         37 37  5 37        -1.872       0.001      0.015
 C3   C2   H2   C1 #2         37 37  5 37         1.799       0.001      0.015
 C2   C3   C4   H3 #15        37 37 37  5         0.691       0.000      0.015
 C2   C3   H3   C4 #5         37 37  5 37        -0.696       0.000      0.015
 C4   C3   H3   C2 #3         37 37  5 37         0.690       0.000      0.015
 C3   C4   C5   H4 #16        37 37 37  5         0.421       0.000      0.015
 C3   C4   H4   C5 #6         37 37  5 37        -0.426       0.000      0.015
 C5   C4   H4   C3 #4         37 37  5 37         0.427       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         0.483       0.000      0.025
 C6   N2   H6   C10 #12       37 58 36 37        -0.474       0.000      0.025
 C10  N2   H6   C6 #8         37 58 36 37         0.453       0.000      0.025
 C1   C6   N2   C7 #9         37 37 58 37         0.263       0.000      0.035
 C1   C6   C7   N2 #7         37 37 37 58        -0.284       0.000      0.035
 N2   C6   C7   C1 #2         58 37 37 37         0.267       0.000      0.035
 C6   C7   C8   H7 #19        37 37 37  5         1.823       0.001      0.015
 C6   C7   H7   C8 #10        37 37  5 37        -1.869       0.001      0.015
 C8   C7   H7   C6 #8         37 37  5 37         1.797       0.001      0.015
 C7   C8   C9   H8 #20        37 37 37  5         0.693       0.000      0.015
 C7   C8   H8   C9 #11        37 37  5 37        -0.698       0.000      0.015
 C9   C8   H8   C7 #9         37 37  5 37         0.693       0.000      0.015
 C8   C9   C10  H9 #21        37 37 37  5         0.421       0.000      0.015
 C8   C9   H9   C10 #12       37 37  5 37        -0.426       0.000      0.015
 C10  C9   H9   C8 #10        37 37  5 37         0.427       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       0.334     0.000   0.000   7.000   0.000
 N1   C1 #2      C2 #3      H2       58  37  37   5     0    -177.512     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      41.949     0.894   0.000   2.000   0.000
 N1   C5 #6      C4 #5      C3       58  37  37  37     0       0.287     0.000   0.000   7.000   0.000
 N1   C5 #6      C4 #5      H4       58  37  37   5     0     179.798     0.000   0.000   7.000   0.000
 C1   N1 #1      C5 #6      C4       37  58  37  37     0      -0.080     0.000   0.000   6.000   0.000
 C1   N1 #1      C5 #6      H5       37  58  37   5     0     179.968     0.000   0.000   6.000   0.000
 C1   C2 #3      C3 #4      C4       37  37  37  37     0      -0.131     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    -179.936     0.000   0.000   6.000   0.000
 C1   C6 #8      N2 #7      H6       37  37  58  36     0       0.628     0.001   0.000   6.000   0.000
 C1   C6 #8      C7 #9      C8       37  37  37  37     0    -179.985     0.000   0.000   7.000   0.000
 C1   C6 #8      C7 #9      H7       37  37  37   5     0       2.167     0.010   0.000   7.000   0.000
 C2   C1 #2      N1 #1      C5       37  37  58  37     0      -0.232     0.000   0.000   6.000   0.000
 C2   C1 #2      N1 #1      H1       37  37  58  36     0    -179.671     0.000   0.000   6.000   0.000
 C2   C1 #2      C6 #8      N2       37  37  37  58     1      41.945     0.894   0.000   2.000   0.000
 C2   C1 #2      C6 #8      C7       37  37  37  37     1    -137.736     0.905   0.000   2.000   0.000
 C2   C3 #4      C4 #5      C5       37  37  37  37     0      -0.178     0.000   0.000   7.000   0.000
 C2   C3 #4      C4 #5      H4       37  37  37   5     0    -179.689     0.000   0.000   7.000   0.000
 C3   C2 #3      C1 #2      C6       37  37  37  37     0    -179.986     0.000   0.000   7.000   0.000
 C3   C4 #5      C5 #6      H5       37  37  37   5     0    -179.764     0.000   0.000   7.000   0.000
 C4   C3 #4      C2 #3      H2       37  37  37   5     0     177.798     0.010   0.000   7.000   0.000
 C4   C5 #6      N1 #1      H1       37  37  58  36     0     179.384     0.001   0.000   6.000   0.000
 C5   N1 #1      C1 #2      C6       37  58  37  37     0    -179.936     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       0.339     0.000   0.000   7.000   0.000
 N2   C6 #8      C7 #9      H7       58  37  37   5     0    -177.510     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     179.798     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       2.169     0.010   0.000   7.000   0.000
 C6   N2 #7      C10 #12    C9       37  58  37  37     0      -0.079     0.000   0.000   6.000   0.000
 C6   N2 #7      C10 #12    H10      37  58  37   5     0     179.974     0.000   0.000   6.000   0.000
 C6   C7 #9      C8 #10     C9       37  37  37  37     0      -0.135     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      -0.235     0.000   0.000   6.000   0.000
 C7   C6 #8      N2 #7      H6       37  37  58  36     0    -179.672     0.000   0.000   6.000   0.000
 C7   C8 #10     C9 #11     C10      37  37  37  37     0      -0.176     0.000   0.000   7.000   0.000
 C7   C8 #10     C9 #11     H9       37  37  37   5     0    -179.688     0.000   0.000   7.000   0.000
 C8   C9 #11     C10 #12    H10      37  37  37   5     0    -179.769     0.000   0.000   7.000   0.000
 C9   C8 #10     C7 #9      H7       37  37  37   5     0     177.797     0.010   0.000   7.000   0.000
 C9   C10 #12    N2 #7      H6       37  37  58  36     0     179.383     0.001   0.000   6.000   0.000
 C10  C9 #11     C8 #10     H8       37  37  37   5     0     179.027     0.002   0.000   7.000   0.000
 H1   N1 #1      C5 #6      H5       36  58  37   5     0      -0.567     0.001   0.000   6.000   0.000
 H2   C2 #3      C3 #4      H3        5  37  37   5     0      -1.400     0.004   0.000   7.000   0.000
 H3   C3 #4      C4 #5      H4        5  37  37   5     0      -0.485     0.001   0.000   7.000   0.000
 H4   C4 #5      C5 #6      H5        5  37  37   5     0      -0.253     0.000   0.000   7.000   0.000
 H6   N2 #7      C10 #12    H10      36  58  37   5     0      -0.565     0.001   0.000   6.000   0.000
 H7   C7 #9      C8 #10     H8        5  37  37   5     0      -1.399     0.004   0.000   7.000   0.000
 H8   C8 #10     C9 #11     H9        5  37  37   5     0      -0.486     0.001   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 =     3.6638


 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     3.575

 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   -5.079  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     4.063   -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   -5.079  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   -0.330    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       4.064   -0.021    0.010   -0.031    2.555  3.793  0.025 
 H7 #19     N2 #7       3.373   -0.033    0.038   -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     3.844   -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    4.591  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    0.192   -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>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


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

 New Subject Molecule:
                                                                       9832115501

 
 
 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>  # 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>  # 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>  # 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>  # 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>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     65.11954
 
 Bond Stretching          3.00239
 Angle Bending            5.17071
 Out-of-Plane Bending     0.00000
 Stretch-Bend            -0.56376
 Bond Torsion
     Rotatable Bonds      0.00000
     Ring Bonds           0.00000
     Total Torsion        0.00000
 Nonbonded
     vdW Repulsion       43.09754
     vdW Attraction     -24.03303
     Net vdW             19.06451
 Electrostatic           38.44569
 
     RMS gradient =  1.76E-02 Kcal/A
 OPTIMOL>  # anal
 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     0.440     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     0.227     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     0.235     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     0.393     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     0.563     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     0.041     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 =     3.0024


 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     121.907    122.881     -0.974      0.014      0.679
 C2   C1 #1      S1    37   63   44    0     129.138    133.930     -4.792      0.397      0.764
 C6   C1 #1      S1    64   63   44    0     108.955    108.480      0.475      0.004      0.853
 C1   C2 #2      C3    63   37   37    0     118.241    111.243      6.998      0.488      0.478
 C1   C2 #2      H1    63   37    5    0     120.943    121.238     -0.295      0.001      0.702
 C3   C2 #2      H1    37   37    5    0     120.816    120.571      0.245      0.001      0.563
 C2   C3 #3      C4    37   37   37    0     120.863    119.977      0.886      0.011      0.669
 C2   C3 #3      H2    37   37    5    0     119.446    120.571     -1.125      0.016      0.563
 C4   C3 #3      H2    37   37    5    0     119.691    120.571     -0.880      0.010      0.563
 C3   C4 #4      C5    37   37   37    0     120.436    119.977      0.459      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     119.611    120.571     -0.960      0.011      0.563
 C4   C5 #5      C6    37   37   64    0     119.848    112.567      7.281      0.467      0.423
 C4   C5 #5      H4    37   37    5    0     120.615    120.571      0.044      0.000      0.563
 C6   C5 #5      H4    64   37    5    0     119.537    121.446     -1.909      0.042      0.523
 C1   C6 #6      C5    63   64   37    0     118.705    117.966      0.739      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     125.861    130.337     -4.476      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     123.438    120.834      2.604      0.160      1.095
 S1   C7 #8      N2    44   63   39    1     119.959    114.126      5.833      0.819      1.144
 C1   S1 #9      C7    63   44   63    0      89.778     88.495      1.283      0.070      1.962
 C7   N2 #10     C8    63   39   63    1     129.165    128.078      1.087      0.023      0.887
 C7   N2 #10     N3    63   39   65    1     119.800    117.990      1.810      0.081      1.146
 C8   N2 #10     N3    63   39   65    0     111.035    112.087     -1.052      0.031      1.284
 N2   C8 #11     C9    39   63   64    0     106.482    107.255     -0.773      0.011      0.813
 N2   C8 #11     C12   39   63    1    0     123.749    121.832      1.917      0.074      0.935
 C9   C8 #11     C12   64   63    1    0     129.770    131.378     -1.608      0.042      0.737
 C8   C9 #12     C10   63   64   64    0     105.365    108.239     -2.874      0.160      0.866
 C8   C9 #12     H5    63   64    5    0     126.784    126.170      0.614      0.004      0.501
 C10  C9 #12     H5    64   64    5    0     127.851    127.405      0.446      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     128.089    128.061      0.028      0.000      0.766
 N3   C10 #13    C11   65   64    1    0     120.108    120.640     -0.532      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     110.532    110.457      0.075      0.000      0.622
 C10  C11 #15    H7    64    1    5    0     110.536    110.457      0.079      0.000      0.622
 C10  C11 #15    H8    64    1    5    0     111.145    110.457      0.688      0.006      0.622
 H6   C11 #15    H7     5    1    5    0     108.493    108.836     -0.343      0.001      0.516
 H6   C11 #15    H8     5    1    5    0     108.015    108.836     -0.821      0.008      0.516
 H7   C11 #15    H8     5    1    5    0     108.019    108.836     -0.817      0.008      0.516
 C8   C12 #16    H9    63    1    5    0     110.987    110.467      0.520      0.004      0.621
 C8   C12 #16    H10   63    1    5    0     110.636    110.467      0.169      0.000      0.621
 C8   C12 #16    H11   63    1    5    0     110.987    110.467      0.520      0.004      0.621
 H9   C12 #16    H10    5    1    5    0     107.463    108.836     -1.373      0.022      0.516
 H9   C12 #16    H11    5    1    5    0     109.176    108.836      0.340      0.001      0.516
 H10  C12 #16    H11    5    1    5    0     107.459    108.836     -1.377      0.022      0.516

     TOTAL ANGLE STRAIN ENERGY =     5.1707


 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     121.907     -0.974      0.033      0.004     -0.045
 C6   C1 #1      C2    64   63   37    0     121.907     -0.974      0.020     -0.025      0.497
 C2   C1 #1      S1    37   63   44    0     129.138     -4.792      0.033     -0.118      0.300
 S1   C1 #1      C2    44   63   37    0     129.138     -4.792      0.005     -0.033      0.500
 C6   C1 #1      S1    64   63   44    0     108.955      0.475      0.020      0.010      0.426
 S1   C1 #1      C6    44   63   64    0     108.955      0.475      0.005      0.004      0.581
 C1   C2 #2      C3    63   37   37    0     118.241      6.998      0.033     -0.124     -0.215
 C3   C2 #2      C1    37   37   63    0     118.241      6.998      0.024     -0.074     -0.173
 C1   C2 #2      H1    63   37    5    0     120.943     -0.295      0.033     -0.011      0.434
 H1   C2 #2      C1     5   37   63    0     120.943     -0.295      0.002      0.000      0.216
 C3   C2 #2      H1    37   37    5    0     120.816      0.245      0.024      0.004      0.250
 H1   C2 #2      C3     5   37   37    0     120.816      0.245      0.002      0.000      0.279
 C2   C3 #3      C4    37   37   37    0     120.863      0.886      0.024     -0.022     -0.411
 C4   C3 #3      C2    37   37   37    0     120.863      0.886      0.017     -0.016     -0.411
 C2   C3 #3      H2    37   37    5    0     119.446     -1.125      0.024     -0.017      0.250
 H2   C3 #3      C2     5   37   37    0     119.446     -1.125      0.004     -0.003      0.279
 C4   C3 #3      H2    37   37    5    0     119.691     -0.880      0.017     -0.010      0.250
 H2   C3 #3      C4     5   37   37    0     119.691     -0.880      0.004     -0.003      0.279
 C3   C4 #4      C5    37   37   37    0     120.436      0.459      0.017     -0.008     -0.411
 C5   C4 #4      C3    37   37   37    0     120.436      0.459      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     119.611     -0.960      0.025     -0.015      0.250
 H3   C4 #4      C5     5   37   37    0     119.611     -0.960      0.004     -0.002      0.279
 C4   C5 #5      C6    37   37   64    0     119.848      7.281      0.025     -0.104     -0.229
 C6   C5 #5      C4    64   37   37    0     119.848      7.281      0.031     -0.129     -0.229
 C4   C5 #5      H4    37   37    5    0     120.615      0.044      0.025      0.001      0.250
 H4   C5 #5      C4     5   37   37    0     120.615      0.044      0.001      0.000      0.279
 C6   C5 #5      H4    64   37    5    0     119.537     -1.909      0.031     -0.054      0.364
 H4   C5 #5      C6     5   37   64    0     119.537     -1.909      0.001     -0.001      0.167
 C1   C6 #6      C5    63   64   37    0     118.705      0.739      0.020      0.011      0.299
 C5   C6 #6      C1    37   64   63    0     118.705      0.739      0.031      0.003      0.059
 C1   C6 #6      N1    63   64   66    0     115.434      3.813      0.020      0.033      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     125.861     -4.476      0.031     -0.104      0.300
 N1   C6 #6      C5    66   64   37    0     125.861     -4.476      0.016     -0.056      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     123.438      2.604      0.004      0.007      0.300
 N2   C7 #8      N1    39   63   66    1     123.438      2.604      0.037      0.073      0.300
 S1   C7 #8      N2    44   63   39    1     119.959      5.833     -0.011     -0.083      0.500
 N2   C7 #8      S1    39   63   44    1     119.959      5.833      0.037      0.163      0.300
 C1   S1 #9      C7    63   44   63    0      89.778      1.283      0.005      0.010      0.591
 C7   S1 #9      C1    63   44   63    0      89.778      1.283     -0.011     -0.021      0.591
 C7   N2 #10     C8    63   39   63    1     129.165      1.087      0.037      0.030      0.300
 C8   N2 #10     C7    63   39   63    1     129.165      1.087      0.026      0.021      0.300
 C7   N2 #10     N3    63   39   65    1     119.800      1.810      0.037      0.051      0.300
 N3   N2 #10     C7    65   39   63    1     119.800      1.810      0.025      0.034      0.300
 C8   N2 #10     N3    63   39   65    0     111.035     -1.052      0.026     -0.050      0.741
 N3   N2 #10     C8    65   39   63    0     111.035     -1.052      0.025     -0.033      0.506
 N2   C8 #11     C9    39   63   64    0     106.482     -0.773      0.026     -0.021      0.422
 C9   C8 #11     N2    64   63   39    0     106.482     -0.773      0.001     -0.001      0.409
 N2   C8 #11     C12   39   63    1    0     123.749      1.917      0.026      0.037      0.300
 C12  C8 #11     N2     1   63   39    0     123.749      1.917      0.013      0.019      0.300
 C9   C8 #11     C12   64   63    1    0     129.770     -1.608      0.001     -0.002      0.300
 C12  C8 #11     C9     1   63   64    0     129.770     -1.608      0.013     -0.016      0.300
 C8   C9 #12     C10   63   64   64    0     105.365     -2.874      0.001     -0.002      0.206
 C10  C9 #12     C8    64   64   63    0     105.365     -2.874     -0.011      0.002      0.030
 C8   C9 #12     H5    63   64    5    0     126.784      0.614      0.001      0.001      0.345
 H5   C9 #12     C8     5   64   63    0     126.784      0.614      0.001      0.000      0.086
 C10  C9 #12     H5    64   64    5    0     127.851      0.446     -0.011     -0.005      0.369
 H5   C9 #12     C10    5   64   64    0     127.851      0.446      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     128.089      0.028     -0.011      0.000      0.300
 C11  C10 #13    C9     1   64   64    0     128.089      0.028      0.014      0.000      0.300
 N3   C10 #13    C11   65   64    1    0     120.108     -0.532      0.000      0.000      0.300
 C11  C10 #13    N3     1   64   65    0     120.108     -0.532      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     110.532      0.075      0.014      0.001      0.300
 H6   C11 #15    C10    5    1   64    0     110.532      0.075      0.002      0.000      0.100
 C10  C11 #15    H7    64    1    5    0     110.536      0.079      0.014      0.001      0.300
 H7   C11 #15    C10    5    1   64    0     110.536      0.079      0.002      0.000      0.100
 C10  C11 #15    H8    64    1    5    0     111.145      0.688      0.014      0.007      0.300
 H8   C11 #15    C10    5    1   64    0     111.145      0.688      0.002      0.000      0.100
 H6   C11 #15    H7     5    1    5    0     108.493     -0.343      0.002      0.000      0.115
 H7   C11 #15    H6     5    1    5    0     108.493     -0.343      0.002      0.000      0.115
 H6   C11 #15    H8     5    1    5    0     108.015     -0.821      0.002      0.000      0.115
 H8   C11 #15    H6     5    1    5    0     108.015     -0.821      0.002      0.000      0.115
 H7   C11 #15    H8     5    1    5    0     108.019     -0.817      0.002      0.000      0.115
 H8   C11 #15    H7     5    1    5    0     108.019     -0.817      0.002      0.000      0.115
 C8   C12 #16    H9    63    1    5    0     110.987      0.520      0.013      0.005      0.300
 H9   C12 #16    C8     5    1   63    0     110.987      0.520      0.001      0.000      0.100
 C8   C12 #16    H10   63    1    5    0     110.636      0.169      0.013      0.002      0.300
 H10  C12 #16    C8     5    1   63    0     110.636      0.169      0.002      0.000      0.100
 C8   C12 #16    H11   63    1    5    0     110.987      0.520      0.013      0.005      0.300
 H11  C12 #16    C8     5    1   63    0     110.987      0.520      0.001      0.000      0.100
 H9   C12 #16    H10    5    1    5    0     107.463     -1.373      0.001     -0.001      0.115
 H10  C12 #16    H9     5    1    5    0     107.463     -1.373      0.002     -0.001      0.115
 H9   C12 #16    H11    5    1    5    0     109.176      0.340      0.001      0.000      0.115
 H11  C12 #16    H9     5    1    5    0     109.176      0.340      0.001      0.000      0.115
 H10  C12 #16    H11    5    1    5    0     107.459     -1.377      0.002     -0.001      0.115
 H11  C12 #16    H10    5    1    5    0     107.459     -1.377      0.001     -0.001      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.5638


 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       0.004     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     179.997     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     179.998     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    -179.995     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    -180.000     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      -0.002     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      -0.005     0.000   0.000   7.000   0.000
 C6   N1 #7      C7 #8      N2       64  66  63  39     0     180.000     0.000   0.000   7.000   0.000
 N1   C6 #6      C1 #1      S1       66  64  63  44     0      -0.001     0.000   0.000   7.000   0.000
 N1   C6 #6      C5 #5      H4       66  64  37   5     0       0.002     0.000   0.000   7.000   0.000
 N1   C7 #8      N2 #10     C8       66  63  39  63     1      -0.002     0.000   0.000   6.000   0.000
 N1   C7 #8      N2 #10     N3       66  63  39  65     1     179.999     0.000   0.000   6.000   0.000
 C7   N2 #10     C8 #11     C9       63  39  63  64     0    -179.998     0.000   0.000   4.000   0.000
 C7   N2 #10     C8 #11     C12      63  39  63   1     0      -0.001     0.000   0.000   4.000   0.000
 C7   N2 #10     N3 #14     C10      63  39  65  64     0     179.999     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    -179.997     0.000   0.000   6.000   0.000
 S1   C7 #8      N2 #10     N3       44  63  39  65     1       0.003     0.000   0.000   6.000   0.000
 N2   C8 #11     C9 #12     C10      39  63  64  64     0      -0.002     0.000   0.000   7.000   0.000
 N2   C8 #11     C9 #12     H5       39  63  64   5     0     179.998     0.000   0.000   7.000   0.000
 N2   C8 #11     C12 #16    H9       39  63   1   5     0      60.800     0.000   0.000   0.000   0.000
 N2   C8 #11     C12 #16    H10      39  63   1   5     0    -179.996     0.000   0.000   0.000   0.000
 N2   C8 #11     C12 #16    H11      39  63   1   5     0     -60.798     0.000   0.000   0.000   0.000
 N2   N3 #14     C10 #13    C9       39  65  64  64     0      -0.001     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       0.002     0.000   0.000   7.000   0.000
 C8   C9 #12     C10 #13    C11      63  64  64   1     0    -179.997     0.000   0.000   7.000   0.000
 C9   C8 #11     N2 #10     N3       64  63  39  65     0       0.002     0.000   0.000   4.000   0.000
 C9   C8 #11     C12 #16    H9       64  63   1   5     0    -119.204     0.000   0.000   0.000   0.000
 C9   C8 #11     C12 #16    H10      64  63   1   5     0       0.000     0.000   0.000   0.000   0.000
 C9   C8 #11     C12 #16    H11      64  63   1   5     0     119.198     0.000   0.000   0.000   0.000
 C9   C10 #13    C11 #15    H6       64  64   1   5     0    -119.933     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      -0.003     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     179.998     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      60.068     0.000   0.000   0.000   0.000
 N3   C10 #13    C11 #15    H7       65  64   1   5     0     -60.064     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       0.003     0.000   0.000   7.000   0.000
 C12  C8 #11     C9 #12     H5        1  63  64   5     0       0.002     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
    57.510    19.065    43.098   -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    3.661    5.421   -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    0.808    1.547   -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   -1.618  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    2.206  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    0.141   -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    0.449   -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>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


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

 New Subject Molecule:
                                                                       9832115501

 
 
 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>  # 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>  # 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>  # 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>  # 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>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     51.30021
 
 Bond Stretching          3.33481
 Angle Bending            3.58234
 Out-of-Plane Bending    -0.02145
 Stretch-Bend            -0.31985
 Bond Torsion
     Rotatable Bonds      0.00000
     Ring Bonds           8.63402
     Total Torsion        8.63402
 Nonbonded
     vdW Repulsion       57.65341
     vdW Attraction     -26.42830
     Net vdW             31.22510
 Electrostatic            4.86524
 
     RMS gradient =  1.74E-02 Kcal/A
 OPTIMOL>  # anal
 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     0.355     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     0.169     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     0.189     5.573
 C29 #7     C22 #14       37   37     0      1.405    1.374    0.031     0.354     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     0.167     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     0.330     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     0.364     5.573

      TOTAL BOND STRAIN ENERGY =     3.3348


 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     118.810    119.977     -1.167      0.020      0.669
 C24  C23 #1     N1    37   37   40    0     122.281    121.633      0.648      0.010      1.045
 C28  C23 #1     N1    37   37   40    0     118.798    121.633     -2.835      0.188      1.045
 C23  C24 #2     C25   37   37   37    0     119.741    119.977     -0.236      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     117.435    121.037     -3.602      0.220      0.755
 C24  C25 #3     C26   37   37   37    0     120.726    119.977      0.749      0.008      0.669
 C24  C25 #3     H25   37   37    5    0     120.270    120.571     -0.301      0.001      0.563
 C26  C25 #3     H25   37   37    5    0     119.003    120.571     -1.568      0.031      0.563
 C25  C26 #4     C27   37   37   37    0     119.768    119.977     -0.209      0.001      0.669
 C25  C26 #4     H26   37   37    5    0     120.003    120.571     -0.568      0.004      0.563
 C27  C26 #4     H26   37   37    5    0     120.228    120.571     -0.343      0.001      0.563
 C26  C27 #5     C28   37   37   37    0     119.879    119.977     -0.098      0.000      0.669
 C26  C27 #5     H27   37   37    5    0     120.089    120.571     -0.482      0.003      0.563
 C28  C27 #5     H27   37   37    5    0     120.030    120.571     -0.541      0.004      0.563
 C23  C28 #6     C27   37   37   37    0     121.053    119.977      1.076      0.017      0.669
 C23  C28 #6     H1    37   37    5    0     120.222    120.571     -0.349      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     121.053    119.977      1.076      0.017      0.669
 C30  C29 #7     H29   37   37    5    0     118.722    120.571     -1.849      0.043      0.563
 C22  C29 #7     H29   37   37    5    0     120.225    120.571     -0.346      0.001      0.563
 C29  C30 #8     C31   37   37   37    0     119.877    119.977     -0.100      0.000      0.669
 C29  C30 #8     H30   37   37    5    0     120.031    120.571     -0.540      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     119.771    119.977     -0.206      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     120.724    119.977      0.747      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     120.267    120.571     -0.304      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     115.341    110.288      5.053      0.358      0.662
 C22  N1 #11     H10   37   40   28    0     115.339    110.288      5.051      0.357      0.662
 C24  S1 #12     C21   37   15   37    0     102.915     98.802      4.113      0.466      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     119.745    119.977     -0.232      0.001      0.669
 S1   C21 #13    C22   15   37   37    0     122.818    121.037      1.781      0.052      0.755
 C29  C22 #14    N1    37   37   40    0     118.797    121.633     -2.836      0.188      1.045
 C29  C22 #14    C21   37   37   37    0     118.807    119.977     -1.170      0.020      0.669
 N1   C22 #14    C21   40   37   37    0     122.284    121.633      0.651      0.010      1.045

     TOTAL ANGLE STRAIN ENERGY =     3.5823


 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     118.810     -1.167      0.031      0.037     -0.411
 C28  C23 #1     C24   37   37   37    0     118.810     -1.167      0.031      0.037     -0.411
 C24  C23 #1     N1    37   37   40    0     122.281      0.648      0.031      0.022      0.429
 N1   C23 #1     C24   40   37   37    0     122.281      0.648      0.008      0.012      0.901
 C28  C23 #1     N1    37   37   40    0     118.798     -2.835      0.031     -0.094      0.429
 N1   C23 #1     C28   40   37   37    0     118.798     -2.835      0.008     -0.053      0.901
 C23  C24 #2     C25   37   37   37    0     119.741     -0.236      0.031      0.008     -0.411
 C25  C24 #2     C23   37   37   37    0     119.741     -0.236      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     117.435     -3.602      0.030     -0.069      0.259
 S1   C24 #2     C25   15   37   37    0     117.435     -3.602      0.020     -0.118      0.650
 C24  C25 #3     C26   37   37   37    0     120.726      0.749      0.030     -0.023     -0.411
 C26  C25 #3     C24   37   37   37    0     120.726      0.749      0.021     -0.016     -0.411
 C24  C25 #3     H25   37   37    5    0     120.270     -0.301      0.030     -0.006      0.250
 H25  C25 #3     C24    5   37   37    0     120.270     -0.301      0.004     -0.001      0.279
 C26  C25 #3     H25   37   37    5    0     119.003     -1.568      0.021     -0.021      0.250
 H25  C25 #3     C26    5   37   37    0     119.003     -1.568      0.004     -0.004      0.279
 C25  C26 #4     C27   37   37   37    0     119.768     -0.209      0.021      0.005     -0.411
 C27  C26 #4     C25   37   37   37    0     119.768     -0.209      0.016      0.004     -0.411
 C25  C26 #4     H26   37   37    5    0     120.003     -0.568      0.021     -0.007      0.250
 H26  C26 #4     C25    5   37   37    0     120.003     -0.568      0.003     -0.001      0.279
 C27  C26 #4     H26   37   37    5    0     120.228     -0.343      0.016     -0.004      0.250
 H26  C26 #4     C27    5   37   37    0     120.228     -0.343      0.003     -0.001      0.279
 C26  C27 #5     C28   37   37   37    0     119.879     -0.098      0.016      0.002     -0.411
 C28  C27 #5     C26   37   37   37    0     119.879     -0.098      0.022      0.002     -0.411
 C26  C27 #5     H27   37   37    5    0     120.089     -0.482      0.016     -0.005      0.250
 H27  C27 #5     C26    5   37   37    0     120.089     -0.482      0.003     -0.001      0.279
 C28  C27 #5     H27   37   37    5    0     120.030     -0.541      0.022     -0.008      0.250
 H27  C27 #5     C28    5   37   37    0     120.030     -0.541      0.003     -0.001      0.279
 C23  C28 #6     C27   37   37   37    0     121.053      1.076      0.031     -0.034     -0.411
 C27  C28 #6     C23   37   37   37    0     121.053      1.076      0.022     -0.025     -0.411
 C23  C28 #6     H1    37   37    5    0     120.222     -0.349      0.031     -0.007      0.250
 H1   C28 #6     C23    5   37   37    0     120.222     -0.349      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     121.053      1.076      0.022     -0.025     -0.411
 C22  C29 #7     C30   37   37   37    0     121.053      1.076      0.031     -0.034     -0.411
 C30  C29 #7     H29   37   37    5    0     118.722     -1.849      0.022     -0.026      0.250
 H29  C29 #7     C30    5   37   37    0     118.722     -1.849      0.003     -0.004      0.279
 C22  C29 #7     H29   37   37    5    0     120.225     -0.346      0.031     -0.007      0.250
 H29  C29 #7     C22    5   37   37    0     120.225     -0.346      0.003     -0.001      0.279
 C29  C30 #8     C31   37   37   37    0     119.877     -0.100      0.022      0.002     -0.411
 C31  C30 #8     C29   37   37   37    0     119.877     -0.100      0.016      0.002     -0.411
 C29  C30 #8     H30   37   37    5    0     120.031     -0.540      0.022     -0.008      0.250
 H30  C30 #8     C29    5   37   37    0     120.031     -0.540      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     119.771     -0.206      0.016      0.003     -0.411
 C32  C31 #9     C30   37   37   37    0     119.771     -0.206      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     120.724      0.747      0.021     -0.016     -0.411
 C21  C32 #10    C31   37   37   37    0     120.724      0.747      0.030     -0.023     -0.411
 C31  C32 #10    H2    37   37    5    0     119.008     -1.563      0.021     -0.020      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     120.267     -0.304      0.030     -0.006      0.250
 H2   C32 #10    C21    5   37   37    0     120.267     -0.304      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     115.341      5.053      0.008      0.044      0.423
 H10  N1 #11     C23   28   40   37    0     115.341      5.053     -0.007     -0.016      0.186
 C22  N1 #11     H10   37   40   28    0     115.339      5.051      0.008      0.044      0.423
 H10  N1 #11     C22   28   40   37    0     115.339      5.051     -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     119.745     -0.232      0.030      0.007     -0.411
 C22  C21 #13    C32   37   37   37    0     119.745     -0.232      0.031      0.007     -0.411
 S1   C21 #13    C22   15   37   37    0     122.818      1.781      0.020      0.059      0.650
 C22  C21 #13    S1    37   37   15    0     122.818      1.781      0.031      0.036      0.259
 C29  C22 #14    N1    37   37   40    0     118.797     -2.836      0.031     -0.094      0.429
 N1   C22 #14    C29   40   37   37    0     118.797     -2.836      0.008     -0.053      0.901
 C29  C22 #14    C21   37   37   37    0     118.807     -1.170      0.031      0.037     -0.411
 C21  C22 #14    C29   37   37   37    0     118.807     -1.170      0.031      0.038     -0.411
 N1   C22 #14    C21   40   37   37    0     122.284      0.651      0.008      0.012      0.901
 C21  C22 #14    N1    37   37   40    0     122.284      0.651      0.031      0.022      0.429

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.3199


 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         3.282       0.011      0.046
 C24  C23  N1   C28 #6        37 37 40 37        -3.402       0.012      0.046
 C28  C23  N1   C24 #2        37 37 40 37         3.282       0.011      0.046
 C23  C24  C25  S1 #12        37 37 37 15         0.223       0.000      0.025
 C23  C24  S1   C25 #3        37 37 15 37        -0.230       0.000      0.025
 C25  C24  S1   C23 #1        37 37 15 37         0.218       0.000      0.025
 C24  C25  C26  H25 #15       37 37 37  5        -0.216       0.000      0.015
 C24  C25  H25  C26 #4        37 37  5 37         0.215       0.000      0.015
 C26  C25  H25  C24 #2        37 37  5 37        -0.212       0.000      0.015
 C25  C26  C27  H26 #16       37 37 37  5        -0.382       0.000      0.015
 C25  C26  H26  C27 #5        37 37  5 37         0.383       0.000      0.015
 C27  C26  H26  C25 #3        37 37  5 37        -0.384       0.000      0.015
 C26  C27  C28  H27 #17       37 37 37  5        -0.295       0.000      0.015
 C26  C27  H27  C28 #6        37 37  5 37         0.296       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         0.116       0.000      0.015
 C23  C28  H1   C27 #5        37 37  5 37        -0.115       0.000      0.015
 C27  C28  H1   C23 #1        37 37  5 37         0.113       0.000      0.015
 C30  C29  C22  H29 #18       37 37 37  5         0.114       0.000      0.015
 C30  C29  H29  C22 #14       37 37  5 37        -0.111       0.000      0.015
 C22  C29  H29  C30 #8        37 37  5 37         0.113       0.000      0.015
 C29  C30  C31  H30 #19       37 37 37  5        -0.299       0.000      0.015
 C29  C30  H30  C31 #9        37 37  5 37         0.300       0.000      0.015
 C31  C30  H30  C29 #7        37 37  5 37        -0.300       0.000      0.015
 C30  C31  C32  H31 #20       37 37 37  5        -0.373       0.000      0.015
 C30  C31  H31  C32 #10       37 37  5 37         0.375       0.000      0.015
 C32  C31  H31  C30 #8        37 37  5 37        -0.374       0.000      0.015
 C31  C32  C21  H2 #23        37 37 37  5        -0.221       0.000      0.015
 C31  C32  H2   C21 #13       37 37  5 37         0.217       0.000      0.015
 C21  C32  H2   C31 #9        37 37  5 37        -0.220       0.000      0.015
 C23  N1   C22  H10 #21       37 40 37 28        17.776      -0.035     -0.005
 C23  N1   H10  C22 #14       37 40 28 37       -15.739      -0.027     -0.005
 C22  N1   H10  C23 #1        37 40 28 37        15.739      -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        -3.280       0.011      0.046
 C29  C22  C21  N1 #11        37 37 37 40         3.281       0.011      0.046
 N1   C22  C21  C29 #7        40 37 37 37        -3.400       0.012      0.046

     TOTAL OUT-OF-PLANE STRAIN ENERGY =    -0.0214


 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       0.720     0.001   0.000   7.000   0.000
 C23  C24 #2     C25 #3     H25      37  37  37   5     0    -179.530     0.000   0.000   7.000   0.000
 C23  C24 #2     S1 #12     C21      37  37  15  37     0       0.845     0.000   0.000   1.300   0.000
 C23  C28 #6     C27 #5     C26      37  37  37  37     0      -0.707     0.001   0.000   7.000   0.000
 C23  C28 #6     C27 #5     H27      37  37  37   5     0     179.634     0.000   0.000   7.000   0.000
 C23  N1 #11     C22 #14    C29      37  40  37  37     0    -177.293     0.009   0.000   4.000   0.000
 C23  N1 #11     C22 #14    C21      37  40  37  37     0       6.588     0.053   0.000   4.000   0.000
 C24  C23 #1     C28 #6     C27      37  37  37  37     0       1.716     0.006   0.000   7.000   0.000
 C24  C23 #1     C28 #6     H1       37  37  37   5     0    -178.150     0.007   0.000   7.000   0.000
 C24  C23 #1     N1 #11     C22      37  37  40  37     0      -6.589     0.053   0.000   4.000   0.000
 C24  C23 #1     N1 #11     H10      37  37  40  28     0    -166.846     0.528   0.715   2.628   3.355
 C24  C25 #3     C26 #4     C27      37  37  37  37     0       0.308     0.000   0.000   7.000   0.000
 C24  C25 #3     C26 #4     H26      37  37  37   5     0     179.867     0.000   0.000   7.000   0.000
 C24  S1 #12     C21 #13    C32      37  15  37  37     0     178.896     0.000   0.000   1.300   0.000
 C24  S1 #12     C21 #13    C22      37  15  37  37     0      -0.846     0.000   0.000   1.300   0.000
 C25  C24 #2     C23 #1     C28      37  37  37  37     0      -1.706     0.006   0.000   7.000   0.000
 C25  C24 #2     C23 #1     N1       37  37  37  40     0    -177.823     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      -0.318     0.000   0.000   7.000   0.000
 C25  C26 #4     C27 #5     H27      37  37  37   5     0     179.341     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     179.161     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     177.970     0.009   0.000   7.000   0.000
 C28  C23 #1     C24 #2     S1       37  37  37  15     0     178.559     0.004   0.000   7.000   0.000
 C28  C23 #1     N1 #11     C22      37  37  40  37     0     177.293     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       0.314     0.000   0.000   7.000   0.000
 C29  C30 #8     C31 #9     H31      37  37  37   5     0     179.882     0.000   0.000   7.000   0.000
 C29  C22 #14    N1 #11     H10      37  37  40  28     0     -17.036     3.656   0.715   2.628   3.355
 C29  C22 #14    C21 #13    C32      37  37  37  37     0       1.705     0.006   0.000   7.000   0.000
 C29  C22 #14    C21 #13    S1       37  37  37  15     0    -178.559     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      -1.715     0.006   0.000   7.000   0.000
 C30  C31 #9     C32 #10    C21      37  37  37  37     0      -0.304     0.000   0.000   7.000   0.000
 C30  C31 #9     C32 #10    H2       37  37  37   5     0     179.444     0.001   0.000   7.000   0.000
 C31  C30 #8     C29 #7     C22      37  37  37  37     0       0.709     0.001   0.000   7.000   0.000
 C31  C30 #8     C29 #7     H29      37  37  37   5     0    -179.161     0.002   0.000   7.000   0.000
 C31  C32 #10    C21 #13    S1       37  37  37  15     0     179.528     0.000   0.000   7.000   0.000
 C31  C32 #10    C21 #13    C22      37  37  37  37     0      -0.722     0.001   0.000   7.000   0.000
 C32  C31 #9     C30 #8     H30      37  37  37   5     0    -179.340     0.001   0.000   7.000   0.000
 C32  C21 #13    C22 #14    N1       37  37  37  40     0     177.823     0.010   0.000   7.000   0.000
 N1   C23 #1     C24 #2     S1       40  37  37  15     0       2.442     0.013   0.000   7.000   0.000
 N1   C23 #1     C28 #6     H1       40  37  37   5     0      -1.896     0.008   0.000   7.000   0.000
 N1   C22 #14    C29 #7     H29      40  37  37   5     0       1.897     0.008   0.000   7.000   0.000
 N1   C22 #14    C21 #13    S1       40  37  37  15     0      -2.441     0.013   0.000   7.000   0.000
 S1   C24 #2     C25 #3     H25      15  37  37   5     0       0.219     0.000   0.000   7.000   0.000
 S1   C21 #13    C32 #10    H2       15  37  37   5     0      -0.216     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     166.845     0.528   0.715   2.628   3.355
 C22  C29 #7     C30 #8     H30      37  37  37   5     0    -179.637     0.000   0.000   7.000   0.000
 C22  C21 #13    C32 #10    H2       37  37  37   5     0     179.533     0.000   0.000   7.000   0.000
 H25  C25 #3     C26 #4     H26       5  37  37   5     0       0.114     0.000   0.000   7.000   0.000
 H26  C26 #4     C27 #5     H27       5  37  37   5     0      -0.217     0.000   0.000   7.000   0.000
 H27  C27 #5     C28 #6     H1        5  37  37   5     0      -0.498     0.001   0.000   7.000   0.000
 H29  C29 #7     C30 #8     H30       5  37  37   5     0       0.493     0.001   0.000   7.000   0.000
 H30  C30 #8     C31 #9     H31       5  37  37   5     0       0.227     0.000   0.000   7.000   0.000
 H31  C31 #9     C32 #10    H2        5  37  37   5     0      -0.125     0.000   0.000   7.000   0.000

   TOTAL TORSION STRAIN ENERGY =     8.6340


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

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    36.090    31.225    57.653   -26.428     4.865     0.000

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C26 #4     C23 #1      2.813    3.711    5.486   -1.775   -1.305  4.193  0.068 
 C27 #5     C24 #2      2.802    3.856    5.676   -1.820   -1.329  4.193  0.068 
 C28 #6     C25 #3      2.779    4.189    6.110   -1.921    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    4.189    6.110   -1.922    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      4.093   -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    3.492   -1.615    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   -0.154   -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    3.857    5.678   -1.820   -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    5.487   -1.776   -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    0.206   -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   -0.144    2.227  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


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

 New Subject Molecule:
                                                                       9832115501

 
 
 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>  # 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>  # 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>  # 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>  # 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>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     23.36915
 
 Bond Stretching          1.93806
 Angle Bending           13.43365
 Out-of-Plane Bending    -2.23373
 Stretch-Bend             0.51680
 Bond Torsion
     Rotatable Bonds      2.25882
     Ring Bonds           5.73493
     Total Torsion        7.99376
 Nonbonded
     vdW Repulsion       36.25758
     vdW Attraction     -27.47100
     Net vdW              8.78659
 Electrostatic           -7.06597
 
     RMS gradient =  1.62E-02 Kcal/A
 OPTIMOL>  # anal
 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     0.009     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     0.002     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     0.002     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     0.021     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 =     1.9381


 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     110.845    109.609      1.236      0.019      0.576
 S11  C10 #1     H9    15    1    5    0     110.809    109.609      1.200      0.018      0.576
 S11  C10 #1     H10   15    1    5    0     109.136    109.609     -0.473      0.003      0.576
 H8   C10 #1     H9     5    1    5    0     109.464    108.836      0.628      0.004      0.516
 H8   C10 #1     H10    5    1    5    0     108.295    108.836     -0.541      0.003      0.516
 H9   C10 #1     H10    5    1    5    0     108.216    108.836     -0.620      0.004      0.516
 C10  S11 #2     C12    1   15    3    0      99.919     97.326      2.593      0.192      1.325
 S11  C12 #3     S13   15    3   15    0     118.177    115.620      2.557      0.156      1.109
 S11  C12 #3     N16   15    3    9    0     124.132    119.679      4.453      0.436      1.036
 S13  C12 #3     N16   15    3    9    0     117.632    119.679     -2.047      0.096      1.036
 C12  S13 #4     C14    3   15    1    0      88.515     97.326     -8.811      2.394      1.325
 S13  C14 #5     N15   15    1    8    0     105.414    112.356     -6.942      1.240      1.120
 S13  C14 #5     C17   15    1    1    0     111.352    107.397      3.955      0.248      0.743
 S13  C14 #5     H1    15    1    5    0     108.366    109.609     -1.243      0.020      0.576
 N15  C14 #5     C17    8    1    1    0     110.718    108.290      2.428      0.099      0.777
 N15  C14 #5     H1     8    1    5    0     109.978    110.297     -0.319      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     115.508    114.240      1.268      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     111.071    110.549      0.522      0.004      0.636
 C14  C17 #8     H14    1    1    5    0     110.573    110.549      0.024      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     107.366    108.836     -1.470      0.025      0.516
 H13  C17 #8     H15    5    1    5    0     108.029    108.836     -0.807      0.007      0.516
 H14  C17 #8     H15    5    1    5    0     107.456    108.836     -1.380      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     115.408    114.516      0.892      0.015      0.854
 N26  C27 #18    N30   66   63   40    0     123.031    130.926     -7.895      1.355      0.940
 S28  C27 #18    N30   44   63   40    0     121.551    125.881     -4.330      0.399      0.943
 C27  S28 #19    C29   63   44   63    0      89.713     88.495      1.218      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     120.496    126.141     -5.645      0.285      0.393
 C25  C29 #20    H3    64   63    5    0     129.008    131.721     -2.713      0.095      0.577
 C27  N30 #21    H24   63   40   28    0     114.667    116.188     -1.521      0.034      0.670
 C27  N30 #21    H25   63   40   28    0     117.376    116.188      1.188      0.021      0.670
 H24  N30 #21    H25   28   40   28    0     113.918    109.160      4.758      0.269      0.560
 C19  N18 #22    H16    3   10   28    0     116.271    120.277     -4.006      0.208      0.575
 C19  N18 #22    H17    3   10   28    0     114.842    120.277     -5.435      0.386      0.575
 H16  N18 #22    H17   28   10   28    0     115.017    115.630     -0.613      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     115.117    110.421      4.696      0.528      1.129
 O20  C19 #23    C21    7    3    3    1     121.231    117.024      4.207      0.346      0.919
 C19  C21 #25    N22    3    3    9    1     122.137    115.704      6.433      0.910      1.050
 C19  C21 #25    C25    3    3   64    2     120.001    118.840      1.161      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     112.622    106.872      5.750      1.098      1.579
 N22  O23 #27    C24    9    6    1    0     108.155    106.496      1.659      0.097      1.628
 O23  C24 #35    H18    6    1    5    0     110.246    108.577      1.669      0.047      0.781
 O23  C24 #35    H19    6    1    5    0     110.247    108.577      1.671      0.047      0.781
 O23  C24 #35    H20    6    1    5    0     108.358    108.577     -0.219      0.001      0.781
 H18  C24 #35    H19    5    1    5    0     110.261    108.836      1.425      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     108.827    108.836     -0.009      0.000      0.516
 N26  C25 #36    C29   66   64   63    0     113.505    111.621      1.884      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 =    13.4337


 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     110.845      1.236     -0.002     -0.002      0.255
 H8   C10 #1     S11    5    1   15    0     110.845      1.236      0.000      0.000      0.018
 S11  C10 #1     H9    15    1    5    0     110.809      1.200     -0.002     -0.002      0.255
 H9   C10 #1     S11    5    1   15    0     110.809      1.200      0.000      0.000      0.018
 S11  C10 #1     H10   15    1    5    0     109.136     -0.473     -0.002      0.001      0.255
 H10  C10 #1     S11    5    1   15    0     109.136     -0.473      0.000      0.000      0.018
 H8   C10 #1     H9     5    1    5    0     109.464      0.628      0.000      0.000      0.115
 H9   C10 #1     H8     5    1    5    0     109.464      0.628      0.000      0.000      0.115
 H8   C10 #1     H10    5    1    5    0     108.295     -0.541      0.000      0.000      0.115
 H10  C10 #1     H8     5    1    5    0     108.295     -0.541      0.000      0.000      0.115
 H9   C10 #1     H10    5    1    5    0     108.216     -0.620      0.000      0.000      0.115
 H10  C10 #1     H9     5    1    5    0     108.216     -0.620      0.000      0.000      0.115
 C10  S11 #2     C12    1   15    3    0      99.919      2.593     -0.002     -0.004      0.300
 C12  S11 #2     C10    3   15    1    0      99.919      2.593     -0.016     -0.031      0.300
 S11  C12 #3     S13   15    3   15    0     118.177      2.557     -0.016     -0.050      0.500
 S13  C12 #3     S11   15    3   15    0     118.177      2.557     -0.006     -0.019      0.500
 S11  C12 #3     N16   15    3    9    0     124.132      4.453     -0.016     -0.088      0.500
 N16  C12 #3     S11    9    3   15    0     124.132      4.453      0.011      0.038      0.300
 S13  C12 #3     N16   15    3    9    0     117.632     -2.047     -0.006      0.015      0.500
 N16  C12 #3     S13    9    3   15    0     117.632     -2.047      0.011     -0.017      0.300
 C12  S13 #4     C14    3   15    1    0      88.515     -8.811     -0.006      0.038      0.300
 C14  S13 #4     C12    1   15    3    0      88.515     -8.811      0.007     -0.044      0.300
 S13  C14 #5     N15   15    1    8    0     105.414     -6.942      0.007     -0.057      0.500
 N15  C14 #5     S13    8    1   15    0     105.414     -6.942      0.013     -0.067      0.300
 S13  C14 #5     C17   15    1    1    0     111.352      3.955      0.007      0.014      0.217
 C17  C14 #5     S13    1    1   15    0     111.352      3.955      0.011      0.015      0.139
 S13  C14 #5     H1    15    1    5    0     108.366     -1.243      0.007     -0.005      0.255
 H1   C14 #5     S13    5    1   15    0     108.366     -1.243      0.002      0.000      0.018
 N15  C14 #5     C17    8    1    1    0     110.718      2.428      0.013      0.022      0.282
 C17  C14 #5     N15    1    1    8    0     110.718      2.428      0.011      0.009      0.136
 N15  C14 #5     H1     8    1    5    0     109.978     -0.319      0.013     -0.004      0.358
 H1   C14 #5     N15    5    1    8    0     109.978     -0.319      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     115.508      1.268      0.013      0.012      0.300
 N16  N15 #6     C14    9    8    1    0     115.508      1.268      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      0.019      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     111.071      0.522      0.011      0.003      0.227
 H13  C17 #8     C14    5    1    1    0     111.071      0.522      0.003      0.000      0.070
 C14  C17 #8     H14    1    1    5    0     110.573      0.024      0.011      0.000      0.227
 H14  C17 #8     C14    5    1    1    0     110.573      0.024      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     107.366     -1.470      0.003     -0.001      0.115
 H14  C17 #8     H13    5    1    5    0     107.366     -1.470      0.003     -0.001      0.115
 H13  C17 #8     H15    5    1    5    0     108.029     -0.807      0.003     -0.001      0.115
 H15  C17 #8     H13    5    1    5    0     108.029     -0.807      0.003     -0.001      0.115
 H14  C17 #8     H15    5    1    5    0     107.456     -1.380      0.003     -0.001      0.115
 H15  C17 #8     H14    5    1    5    0     107.456     -1.380      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     115.408      0.892     -0.006     -0.005      0.365
 S28  C27 #18    N26   44   63   66    0     115.408      0.892     -0.004     -0.005      0.542
 N26  C27 #18    N30   66   63   40    0     123.031     -7.895     -0.006      0.033      0.300
 N30  C27 #18    N26   40   63   66    0     123.031     -7.895     -0.005      0.031      0.300
 S28  C27 #18    N30   44   63   40    0     121.551     -4.330     -0.004      0.021      0.500
 N30  C27 #18    S28   40   63   44    0     121.551     -4.330     -0.005      0.017      0.300
 C27  S28 #19    C29   63   44   63    0      89.713      1.218     -0.004     -0.007      0.591
 C29  S28 #19    C27   63   44   63    0      89.713      1.218     -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     120.496     -5.645     -0.004      0.024      0.446
 H3   C29 #20    S28    5   63   44    0     120.496     -5.645      0.001      0.000     -0.015
 C25  C29 #20    H3    64   63    5    0     129.008     -2.713      0.008     -0.019      0.370
 H3   C29 #20    C25    5   63   64    0     129.008     -2.713      0.001     -0.001      0.055
 C27  N30 #21    H24   63   40   28    0     114.667     -1.521     -0.005      0.006      0.300
 H24  N30 #21    C27   28   40   63    0     114.667     -1.521     -0.004      0.001      0.100
 C27  N30 #21    H25   63   40   28    0     117.376      1.188     -0.005     -0.005      0.300
 H25  N30 #21    C27   28   40   63    0     117.376      1.188     -0.006     -0.002      0.100
 H24  N30 #21    H25   28   40   28    0     113.918      4.758     -0.004     -0.004      0.094
 H25  N30 #21    H24   28   40   28    0     113.918      4.758     -0.006     -0.007      0.094
 C19  N18 #22    H16    3   10   28    0     116.271     -4.006      0.002     -0.003      0.137
 H16  N18 #22    C19   28   10    3    0     116.271     -4.006     -0.001      0.001      0.066
 C19  N18 #22    H17    3   10   28    0     114.842     -5.435      0.002     -0.005      0.137
 H17  N18 #22    C19   28   10    3    0     114.842     -5.435      0.008     -0.007      0.066
 H16  N18 #22    H17   28   10   28    0     115.017     -0.613     -0.001      0.000      0.081
 H17  N18 #22    H16   28   10   28    0     115.017     -0.613      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     115.117      4.696      0.002      0.009      0.300
 C21  C19 #23    N18    3    3   10    1     115.117      4.696      0.040      0.142      0.300
 O20  C19 #23    C21    7    3    3    1     121.231      4.207     -0.001     -0.010      0.866
 C21  C19 #23    O20    3    3    7    1     121.231      4.207      0.040     -0.039     -0.093
 C19  C21 #25    N22    3    3    9    1     122.137      6.433      0.040      0.195      0.300
 N22  C21 #25    C19    9    3    3    1     122.137      6.433      0.016      0.076      0.300
 C19  C21 #25    C25    3    3   64    3     120.001      1.161      0.040      0.035      0.300
 C25  C21 #25    C19   64    3    3    3     120.001      1.161      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     112.622      5.750      0.016      0.068      0.300
 O23  N22 #26    C21    6    9    3    0     112.622      5.750      0.008      0.035      0.300
 N22  O23 #27    C24    9    6    1    0     108.155      1.659      0.008      0.010      0.300
 C24  O23 #27    N22    1    6    9    0     108.155      1.659      0.006      0.007      0.300
 O23  C24 #35    H18    6    1    5    0     110.246      1.669      0.006      0.011      0.436
 H18  C24 #35    O23    5    1    6    0     110.246      1.669      0.001      0.000      0.013
 O23  C24 #35    H19    6    1    5    0     110.247      1.671      0.006      0.011      0.436
 H19  C24 #35    O23    5    1    6    0     110.247      1.671      0.001      0.000      0.013
 O23  C24 #35    H20    6    1    5    0     108.358     -0.219      0.006     -0.001      0.436
 H20  C24 #35    O23    5    1    6    0     108.358     -0.219      0.000      0.000      0.013
 H18  C24 #35    H19    5    1    5    0     110.261      1.425      0.001      0.001      0.115
 H19  C24 #35    H18    5    1    5    0     110.261      1.425      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     108.827     -0.009      0.001      0.000      0.115
 H20  C24 #35    H19    5    1    5    0     108.827     -0.009      0.000      0.000      0.115
 N26  C25 #36    C29   66   64   63    0     113.505      1.884      0.029      0.011      0.078
 C29  C25 #36    N26   63   64   66    0     113.505      1.884      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 =     0.5168


 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        -2.359       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        -2.347       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         0.957       0.001      0.050
 N26  C27  N30  S28 #19       66 63 40 44        -1.031       0.001      0.050
 S28  C27  N30  N26 #17       44 63 40 66         1.015       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       -36.659      -0.206     -0.007
 C27  N30  H25  H24 #33       63 40 28 28        37.662      -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       -37.019      -0.571     -0.019
 C19  N18  H17  H16 #28        3 10 28 28        36.509      -0.555     -0.019
 H16  N18  H17  C19 #23       28 10 28  3       -36.569      -0.557     -0.019
 N18  C19  O20  C21 #25       10  3  7  3         1.229       0.004      0.130
 N18  C19  C21  O20 #24       10  3  3  7        -1.130       0.004      0.130
 O20  C19  C21  N18 #22        7  3  3 10         1.197       0.004      0.130
 C19  C21  N22  C25 #36        3  3  9 64        -1.153       0.004      0.130
 C19  C21  C25  N22 #26        3  3 64  9         1.127       0.004      0.130
 N22  C21  C25  C19 #23        9  3 64  3        -1.104       0.003      0.130
 N26  C25  C29  C21 #25       66 64 63  3        -0.437       0.000      0.040
 N26  C25  C21  C29 #20       66 64  3 63         0.470       0.000      0.040
 C29  C25  C21  N26 #17       63 64  3 66        -0.490       0.000      0.040

     TOTAL OUT-OF-PLANE STRAIN ENERGY =    -2.2337


 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     157.606     0.207   0.000   1.423   0.000
 C10  S11 #2     C12 #3     N16       1  15   3   9     0     -25.244     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     179.443     0.002   0.000  16.000   0.000
 C12  S11 #2     C10 #1     H8        3  15   1   5     0     -57.420     0.002   0.000   0.000   0.400
 C12  S11 #2     C10 #1     H9        3  15   1   5     0      64.326     0.005   0.000   0.000   0.400
 C12  S11 #2     C10 #1     H10       3  15   1   5     0    -176.607     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     130.393     0.371   0.000   0.000   0.400
 C12  S13 #4     C14 #5     H1        3  15   1   5     0    -107.435     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      62.444     0.330   1.142  -0.644   0.367
 S13  C14 #5     C17 #8     H14      15   1   1   5     0    -178.461     0.000   1.142  -0.644   0.367
 S13  C14 #5     C17 #8     H15      15   1   1   5     0     -58.547     0.401   1.142  -0.644   0.367
 C14  S13 #4     C12 #3     N16       1  15   3   9     5      -4.649     0.009   0.000   1.423   0.000
 N15  C14 #5     C17 #8     H13       8   1   1   5     0     179.379     0.000  -0.744  -1.235   0.337
 N15  C14 #5     C17 #8     H14       8   1   1   5     0     -61.526    -1.503  -0.744  -1.235   0.337
 N15  C14 #5     C17 #8     H15       8   1   1   5     0      58.388    -1.462  -0.744  -1.235   0.337
 N16  N15 #6     C14 #5     C17       9   8   1   1     0    -135.626     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      94.972     0.301  -0.428   0.323   0.280
 H13  C17 #8     C14 #5     H1        5   1   1   5     0     -58.281    -0.786   0.284  -1.386   0.314
 H14  C17 #8     C14 #5     H1        5   1   1   5     0      60.814    -0.845   0.284  -1.386   0.314
 H15  C17 #8     C14 #5     H1        5   1   1   5     0    -179.272     0.000   0.284  -1.386   0.314
 H1   C14 #5     N15 #6     H2        5   1   8  23     0     -27.876    -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      16.813     0.301   0.000   3.600   0.000
 N26  C27 #18    N30 #21    H25      66  63  40  28     0     154.563     0.664   0.000   3.600   0.000
 N26  C25 #36    C29 #20    S28      66  64  63  44     0      -0.204     0.000   0.000   7.000   0.000
 N26  C25 #36    C29 #20    H3       66  64  63   5     0    -179.571     0.000   0.000   7.000   0.000
 N26  C25 #36    C21 #25    C19      66  64   3   3     1    -174.682     0.021   0.000   2.500   0.000
 N26  C25 #36    C21 #25    N22      66  64   3   9     1       4.043     0.012   0.000   2.500   0.000
 C27  N26 #17    C25 #36    C29      63  66  64  63     0       0.951     0.002   0.000   7.000   0.000
 C27  N26 #17    C25 #36    C21      63  66  64   3     0    -179.562     0.000   0.000   7.000   0.000
 C27  S28 #19    C29 #20    C25      63  44  63  64     0      -0.417     0.000   0.000   7.000   0.000
 C27  S28 #19    C29 #20    H3       63  44  63   5     0     179.012     0.002   0.000   7.000   0.000
 S28  C27 #18    N26 #17    C25      44  63  66  64     0      -1.301     0.004   0.000   7.000   0.000
 S28  C27 #18    N30 #21    H24      44  63  40  28     0    -161.977     0.345   0.000   3.600   0.000
 S28  C27 #18    N30 #21    H25      44  63  40  28     0     -24.227     0.606   0.000   3.600   0.000
 S28  C29 #20    C25 #36    C21      44  63  64   3     0    -179.670     0.000   0.000   7.000   0.000
 C29  S28 #19    C27 #18    N30      63  44  63  40     0     179.899     0.000   0.000   7.000   0.000
 C29  C25 #36    C21 #25    C19      63  64   3   3     1       4.743     0.017   0.000   2.500   0.000
 C29  C25 #36    C21 #25    N22      63  64   3   9     1    -176.532     0.009   0.000   2.500   0.000
 N30  C27 #18    N26 #17    C25      40  63  66  64     0     179.841     0.000   0.000   7.000   0.000
 N18  C19 #23    C21 #25    N22      10   3   3   9     1     -58.356     0.435   0.000   0.600   0.000
 N18  C19 #23    C21 #25    C25      10   3   3  64     1     120.313     0.447   0.000   0.600   0.000
 C19  C21 #25    N22 #26    O23       3   3   9   6     0      -2.449     0.029   0.000  16.000   0.000
 O20  C19 #23    N18 #22    H16       7   3  10  28     0    -157.226     0.658   1.435   4.975  -0.454
 O20  C19 #23    N18 #22    H17       7   3  10  28     0     -18.791     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     -58.366     0.435   0.000   0.600   0.000
 C21  C19 #23    N18 #22    H16       3   3  10  28     2      24.131     1.003   0.000   6.000   0.000
 C21  C19 #23    N18 #22    H17       3   3  10  28     2     162.566     0.539   0.000   6.000   0.000
 C21  N22 #26    O23 #27    C24       3   9   6   1     0    -173.069     0.052   0.000   3.600   0.000
 C21  C25 #36    C29 #20    H3        3  64  63   5     0       0.963     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      60.880     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     178.855     0.006   0.000  16.000   0.000

   TOTAL TORSION STRAIN ENERGY =     7.9938


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

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
     3.979     8.787    36.258   -27.471    -7.066     2.259

 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    1.110   -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    0.476    0.850   -0.375    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    0.632    1.180   -0.548    0.000  3.929  0.044 
 H15 #14    N15 #6      2.729    0.477    0.852   -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  -14.646  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  -51.726  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  -32.289  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   43.461  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  -28.131  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  -22.551  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   17.824  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   -0.507    6.519  3.916  0.061 
 C21 #25    C27 #18     3.608    0.016    0.321   -0.305   16.865  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    1.862   -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    0.321    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  -29.942  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    0.658    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   -0.470    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   -6.167  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  -10.470  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>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


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

 New Subject Molecule:
                                                                       9832115501

 
 
 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>  # 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>  # 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>  # 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>  # 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>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)      6.84068
 
 Bond Stretching          2.08386
 Angle Bending            3.69608
 Out-of-Plane Bending     0.00930
 Stretch-Bend             0.67140
 Bond Torsion
     Rotatable Bonds      0.74196
     Ring Bonds           0.02004
     Total Torsion        0.76200
 Nonbonded
     vdW Repulsion       66.66081
     vdW Attraction     -29.50882
     Net vdW             37.15200
 Electrostatic          -37.53395
 
     RMS gradient =  2.38E-02 Kcal/A
 OPTIMOL>  # anal
 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     0.179     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     0.134     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     0.274     5.573
 C6 #10     C7 #11        37    3     1      1.478    1.457    0.021     0.143     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     0.047     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 =     2.0839


 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     106.880    105.409      1.471      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     119.383    119.977     -0.594      0.005      0.669
 C2   C1 #5      H2    37   37    5    0     120.063    120.571     -0.508      0.003      0.563
 C6   C1 #5      H2    37   37    5    0     120.554    120.571     -0.017      0.000      0.563
 BR1  C2 #6      C1    13   37   37    0     119.598    118.117      1.481      0.044      0.917
 BR1  C2 #6      C3    13   37   37    0     119.606    118.117      1.489      0.044      0.917
 C1   C2 #6      C3    37   37   37    0     120.796    119.977      0.819      0.010      0.669
 C2   C3 #7      C4    37   37   37    0     119.733    119.977     -0.244      0.001      0.669
 C2   C3 #7      H3    37   37    5    0     120.818    120.571      0.247      0.001      0.563
 C4   C3 #7      H3    37   37    5    0     119.449    120.571     -1.122      0.016      0.563
 C3   C4 #8      C5    37   37   37    0     119.824    119.977     -0.153      0.000      0.669
 C3   C4 #8      H4    37   37    5    0     120.289    120.571     -0.282      0.001      0.563
 C5   C4 #8      H4    37   37    5    0     119.887    120.571     -0.684      0.006      0.563
 O1   C5 #9      C4     6   37   37    0     116.630    116.495      0.135      0.000      0.968
 O1   C5 #9      C6     6   37   37    0     122.945    116.495      6.450      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     119.837    119.977     -0.140      0.000      0.669
 C1   C6 #10     C7    37   37    3    1     117.999    114.475      3.524      0.212      0.798
 C5   C6 #10     C7    37   37    3    1     122.163    114.475      7.688      0.979      0.798
 N1   C7 #11     C6     9    3   37    1     121.153    119.569      1.584      0.054      0.997
 N1   C7 #11     H5     9    3    5    0     122.585    119.491      3.094      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     118.140    117.591      0.549      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     120.184    120.571     -0.387      0.002      0.563
 C10  C9 #13     H6    37   37    5    0     120.876    120.571      0.305      0.001      0.563
 C9   C10 #14    C11   37   37   37    0     119.116    119.977     -0.861      0.011      0.669
 C9   C10 #14    H7    37   37    5    0     120.307    120.571     -0.264      0.001      0.563
 C11  C10 #14    H7    37   37    5    0     120.576    120.571      0.005      0.000      0.563
 C10  C11 #15    C12   37   37   37    0     118.076    119.977     -1.901      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     120.759    120.571      0.188      0.000      0.563
 N2   C12 #16    C11   38   37   37    0     123.973    126.139     -2.166      0.062      0.596
 N2   C12 #16    H9    38   37    5    0     115.136    115.588     -0.452      0.003      0.693
 C11  C12 #16    H9    37   37    5    0     120.891    120.571      0.320      0.001      0.563

     TOTAL ANGLE STRAIN ENERGY =     3.6961


 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     106.880      1.471     -0.008     -0.007      0.241
 H1   O1 #2      C5    29    6   37    0     106.880      1.471      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     119.383     -0.594      0.021      0.013     -0.411
 C6   C1 #5      C2    37   37   37    0     119.383     -0.594      0.025      0.015     -0.411
 C2   C1 #5      H2    37   37    5    0     120.063     -0.508      0.021     -0.007      0.250
 H2   C1 #5      C2     5   37   37    0     120.063     -0.508      0.003     -0.001      0.279
 C6   C1 #5      H2    37   37    5    0     120.554     -0.017      0.025      0.000      0.250
 H2   C1 #5      C6     5   37   37    0     120.554     -0.017      0.003      0.000      0.279
 BR1  C2 #6      C1    13   37   37    0     119.598      1.481      0.000      0.000      0.500
 C1   C2 #6      BR1   37   37   13    0     119.598      1.481      0.021      0.024      0.300
 BR1  C2 #6      C3    13   37   37    0     119.606      1.489      0.000      0.000      0.500
 C3   C2 #6      BR1   37   37   13    0     119.606      1.489      0.021      0.024      0.300
 C1   C2 #6      C3    37   37   37    0     120.796      0.819      0.021     -0.018     -0.411
 C3   C2 #6      C1    37   37   37    0     120.796      0.819      0.021     -0.018     -0.411
 C2   C3 #7      C4    37   37   37    0     119.733     -0.244      0.021      0.005     -0.411
 C4   C3 #7      C2    37   37   37    0     119.733     -0.244      0.022      0.005     -0.411
 C2   C3 #7      H3    37   37    5    0     120.818      0.247      0.021      0.003      0.250
 H3   C3 #7      C2     5   37   37    0     120.818      0.247      0.003      0.001      0.279
 C4   C3 #7      H3    37   37    5    0     119.449     -1.122      0.022     -0.015      0.250
 H3   C3 #7      C4     5   37   37    0     119.449     -1.122      0.003     -0.002      0.279
 C3   C4 #8      C5    37   37   37    0     119.824     -0.153      0.022      0.003     -0.411
 C5   C4 #8      C3    37   37   37    0     119.824     -0.153      0.019      0.003     -0.411
 C3   C4 #8      H4    37   37    5    0     120.289     -0.282      0.022     -0.004      0.250
 H4   C4 #8      C3     5   37   37    0     120.289     -0.282      0.003     -0.001      0.279
 C5   C4 #8      H4    37   37    5    0     119.887     -0.684      0.019     -0.008      0.250
 H4   C4 #8      C5     5   37   37    0     119.887     -0.684      0.003     -0.001      0.279
 O1   C5 #9      C4     6   37   37    0     116.630      0.135     -0.008     -0.002      0.830
 C4   C5 #9      O1    37   37    6    0     116.630      0.135      0.019      0.002      0.339
 O1   C5 #9      C6     6   37   37    0     122.945      6.450     -0.008     -0.110      0.830
 C6   C5 #9      O1    37   37    6    0     122.945      6.450      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     119.837     -0.140      0.025      0.004     -0.411
 C5   C6 #10     C1    37   37   37    0     119.837     -0.140      0.027      0.004     -0.411
 C1   C6 #10     C7    37   37    3    1     117.999      3.524      0.025      0.047      0.217
 C7   C6 #10     C1     3   37   37    1     117.999      3.524      0.021      0.034      0.179
 C5   C6 #10     C7    37   37    3    1     122.163      7.688      0.027      0.112      0.217
 C7   C6 #10     C5     3   37   37    1     122.163      7.688      0.021      0.074      0.179
 N1   C7 #11     C6     9    3   37    2     121.153      1.584      0.006      0.008      0.300
 C6   C7 #11     N1    37    3    9    2     121.153      1.584      0.021      0.026      0.300
 N1   C7 #11     H5     9    3    5    0     122.585      3.094      0.006      0.033      0.669
 H5   C7 #11     N1     5    3    9    0     122.585      3.094      0.005      0.001      0.037
 C6   C7 #11     H5    37    3    5    2     116.260     -0.140      0.021     -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     118.140      0.549      0.010      0.004      0.300
 N2   C8 #12     N1    38   37    9    1     118.140      0.549      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     120.184     -0.387      0.014     -0.003      0.250
 H6   C9 #13     C8     5   37   37    0     120.184     -0.387      0.000      0.000      0.279
 C10  C9 #13     H6    37   37    5    0     120.876      0.305      0.018      0.003      0.250
 H6   C9 #13     C10    5   37   37    0     120.876      0.305      0.000      0.000      0.279
 C9   C10 #14    C11   37   37   37    0     119.116     -0.861      0.018      0.016     -0.411
 C11  C10 #14    C9    37   37   37    0     119.116     -0.861      0.015      0.013     -0.411
 C9   C10 #14    H7    37   37    5    0     120.307     -0.264      0.018     -0.003      0.250
 H7   C10 #14    C9     5   37   37    0     120.307     -0.264      0.002      0.000      0.279
 C11  C10 #14    H7    37   37    5    0     120.576      0.005      0.015      0.000      0.250
 H7   C10 #14    C11    5   37   37    0     120.576      0.005      0.002      0.000      0.279
 C10  C11 #15    C12   37   37   37    0     118.076     -1.901      0.015      0.029     -0.411
 C12  C11 #15    C10   37   37   37    0     118.076     -1.901      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     120.759      0.188      0.011      0.001      0.250
 H8   C11 #15    C12    5   37   37    0     120.759      0.188      0.000      0.000      0.279
 N2   C12 #16    C11   38   37   37    0     123.973     -2.166      0.018      0.047     -0.466
 C11  C12 #16    N2    37   37   38    0     123.973     -2.166      0.011      0.025     -0.424
 N2   C12 #16    H9    38   37    5    0     115.136     -0.452      0.018     -0.008      0.389
 H9   C12 #16    N2     5   37   38    0     115.136     -0.452      0.002     -0.001      0.267
 C11  C12 #16    H9    37   37    5    0     120.891      0.320      0.011      0.002      0.250
 H9   C12 #16    C11    5   37   37    0     120.891      0.320      0.002      0.001      0.279

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.6714


 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         0.060       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        -0.080       0.000      0.015
 C3   C4   H4   C5 #9         37 37  5 37         0.080       0.000      0.015
 C5   C4   H4   C3 #7         37 37  5 37        -0.080       0.000      0.015
 O1   C5   C4   C6 #10         6 37 37 37        -0.076       0.000      0.048
 O1   C5   C6   C4 #8          6 37 37 37         0.081       0.000      0.048
 C4   C5   C6   O1 #2         37 37 37  6        -0.079       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         0.441       0.000      0.081
 N1   C7   H5   C6 #10         9  3  5 37        -0.448       0.000      0.081
 C6   C7   H5   N1 #3         37  3  5  9         0.421       0.000      0.081
 N1   C8   N2   C9 #13         9 37 38 37        -1.842       0.003      0.035
 N1   C8   C9   N2 #4          9 37 37 38         1.857       0.003      0.035
 N2   C8   C9   N1 #3         38 37 37  9        -1.934       0.003      0.035
 C8   C9   C10  H6 #22        37 37 37  5        -0.070       0.000      0.015
 C8   C9   H6   C10 #14       37 37  5 37         0.071       0.000      0.015
 C10  C9   H6   C8 #12        37 37  5 37        -0.072       0.000      0.015
 C9   C10  C11  H7 #23        37 37 37  5        -0.235       0.000      0.015
 C9   C10  H7   C11 #15       37 37  5 37         0.238       0.000      0.015
 C11  C10  H7   C9 #13        37 37  5 37        -0.238       0.000      0.015
 C10  C11  C12  H8 #24        37 37 37  5        -0.211       0.000      0.015
 C10  C11  H8   C12 #16       37 37  5 37         0.218       0.000      0.015
 C12  C11  H8   C10 #14       37 37  5 37        -0.217       0.000      0.015
 N2   C12  C11  H9 #25        38 37 37  5         0.102       0.000      0.046
 N2   C12  H9   C11 #15       38 37  5 37        -0.093       0.000      0.046
 C11  C12  H9   N2 #4         37 37  5 38         0.099       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    -179.956     0.000   0.000   7.000   0.000
 BR1  C2 #6      C1 #5      H2       13  37  37   5     0       0.056     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     179.825     0.000   0.000   7.000   0.000
 O1   C5 #9      C4 #8      H4        6  37  37   5     0      -0.084     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       0.280     0.000   0.000   7.000   0.000
 N1   C7 #11     C6 #10     C1        9   3  37  37     1    -178.815     0.001   0.000   2.500   0.000
 N1   C7 #11     C6 #10     C5        9   3  37  37     1       1.157     0.001   0.000   2.500   0.000
 N1   C8 #12     N2 #4      C12       9  37  38  37     0     178.379     0.006   0.000   7.000   0.000
 N1   C8 #12     C9 #13     C10       9  37  37  37     0    -178.510     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      27.719     0.389   0.000   1.800   0.000
 N2   C8 #12     C9 #13     C10      38  37  37  37     0      -0.721     0.001   0.000   7.000   0.000
 N2   C8 #12     C9 #13     H6       38  37  37   5     0     179.198     0.001   0.000   7.000   0.000
 N2   C12 #16    C11 #15    C10      38  37  37  37     0      -0.194     0.000   0.000   7.000   0.000
 N2   C12 #16    C11 #15    H8       38  37  37   5     0    -179.948     0.000   0.000   7.000   0.000
 C1   C2 #6      C3 #7      C4       37  37  37  37     0       0.051     0.000   0.000   7.000   0.000
 C1   C2 #6      C3 #7      H3       37  37  37   5     0     179.982     0.000   0.000   7.000   0.000
 C1   C6 #10     C5 #9      C4       37  37  37  37     0       0.158     0.000   0.000   7.000   0.000
 C1   C6 #10     C7 #11     H5       37  37   3   5     1       0.693     0.000   0.000   2.500   0.000
 C2   C1 #5      C6 #10     C5       37  37  37  37     0      -0.123     0.000   0.000   7.000   0.000
 C2   C1 #5      C6 #10     C7       37  37  37   3     0     179.850     0.000   0.000   7.000   0.000
 C2   C3 #7      C4 #8      C5       37  37  37  37     0      -0.017     0.000   0.000   7.000   0.000
 C2   C3 #7      C4 #8      H4       37  37  37   5     0     179.891     0.000   0.000   7.000   0.000
 C3   C2 #6      C1 #5      C6       37  37  37  37     0       0.020     0.000   0.000   7.000   0.000
 C3   C2 #6      C1 #5      H2       37  37  37   5     0    -179.968     0.000   0.000   7.000   0.000
 C3   C4 #8      C5 #9      C6       37  37  37  37     0      -0.087     0.000   0.000   7.000   0.000
 C4   C5 #9      O1 #2      H1       37  37   6  29     0    -178.713     0.001   0.000   2.801   0.000
 C4   C5 #9      C6 #10     C7       37  37  37   3     0    -179.814     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     179.864     0.000   0.000   7.000   0.000
 C5   C6 #10     C7 #11     H5       37  37   3   5     1    -179.334     0.000   0.000   2.500   0.000
 C6   C5 #9      O1 #2      H1       37  37   6  29     0       1.196     0.001   0.000   2.801   0.000
 C6   C5 #9      C4 #8      H4       37  37  37   5     0    -179.995     0.000   0.000   7.000   0.000
 C6   C7 #11     N1 #3      C8       37   3   9  37     0    -179.245     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       1.278     0.008   0.000  16.000   0.000
 C8   N2 #4      C12 #16    C11      37  38  37  37     0      -0.107     0.000   0.000   7.000   0.000
 C8   N2 #4      C12 #16    H9       37  38  37   5     0    -179.994     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    -179.887     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       0.045     0.000   0.000   7.000   0.000
 C9   C10 #14    C11 #15    H8       37  37  37   5     0     179.798     0.000   0.000   7.000   0.000
 C10  C11 #15    C12 #16    H9       37  37  37   5     0     179.687     0.000   0.000   7.000   0.000
 C11  C10 #14    C9 #13     H6       37  37  37   5     0    -179.533     0.000   0.000   7.000   0.000
 C12  C11 #15    C10 #14    H7       37  37  37   5     0    -179.682     0.000   0.000   7.000   0.000
 H3   C3 #7      C4 #8      H4        5  37  37   5     0      -0.041     0.000   0.000   7.000   0.000
 H6   C9 #13     C10 #14    H7        5  37  37   5     0       0.195     0.000   0.000   7.000   0.000
 H7   C10 #14    C11 #15    H8        5  37  37   5     0       0.071     0.000   0.000   7.000   0.000
 H8   C11 #15    C12 #16    H9        5  37  37   5     0      -0.067     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    37.152    66.661   -29.509   -37.534     0.742

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 N1 #3      O1 #2       2.667    1.743    2.912   -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    0.224   -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    4.165    6.079   -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    3.942    5.788   -1.846   -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    3.924   -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    4.787    6.889   -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       1.790    0.633    0.989   -0.356  -51.070  2.561  0.018 
 H1 #17     C4 #8       3.157   -0.022    0.081   -0.102   -5.242  3.403  0.031 
 H1 #17     C6 #10      2.427    0.902    1.459   -0.557    3.901  3.403  0.031 
 H1 #17     C7 #11      2.387    0.797    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       3.402   -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    2.216  2.970  0.022 
 H5 #21     N2 #4       2.408    1.164    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    0.457    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      3.385   -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      2.497    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    6.289  3.793  0.025 
 H8 #24     C9 #13      3.391   -0.003    0.099   -0.102   -1.629  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>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


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

 New Subject Molecule:
                                                                       9832115501

 
 
 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>  # 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>  # 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>  # 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>  # 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>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     56.93022
 
 Bond Stretching          4.17405
 Angle Bending            8.31236
 Out-of-Plane Bending     0.00000
 Stretch-Bend             1.15491
 Bond Torsion
     Rotatable Bonds      1.84620
     Ring Bonds           0.00000
     Total Torsion        1.84620
 Nonbonded
     vdW Repulsion       64.25311
     vdW Attraction     -44.52997
     Net vdW             19.72314
 Electrostatic           21.71958
 
     RMS gradient =  1.56E-02 Kcal/A
 OPTIMOL>  # anal
 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     1.055     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     0.445     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      1.094    1.093    0.001     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     0.445     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      1.094    1.093    0.001     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 =     4.1740


 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     112.980    111.306      1.674      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     111.632    106.612      5.020      0.474      0.890
 C1   P1 #1      C5     1   25    1    0     102.316     99.158      3.158      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     105.825    100.707      5.118      0.472      0.852
 P1   C1 #3      C2    25    1    1    0     110.607    112.356     -1.749      0.054      0.803
 P1   C1 #3      C3    25    1    1    0     110.208    112.356     -2.148      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     108.131    109.608     -1.477      0.041      0.851
 C3   C1 #3      C4     1    1    1    0     106.412    109.608     -3.196      0.195      0.851
 C1   C2 #4      H1     1    1    5    0     111.341    110.549      0.792      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     111.489    110.549      0.940      0.012      0.636
 H1   C2 #4      H2     5    1    5    0     108.177    108.836     -0.659      0.005      0.516
 H1   C2 #4      H3     5    1    5    0     107.919    108.836     -0.917      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     111.402    110.549      0.853      0.010      0.636
 C1   C3 #5      H5     1    1    5    0     111.134    110.549      0.585      0.005      0.636
 C1   C3 #5      H6     1    1    5    0     111.624    110.549      1.075      0.016      0.636
 H4   C3 #5      H5     5    1    5    0     107.777    108.836     -1.059      0.013      0.516
 H4   C3 #5      H6     5    1    5    0     106.947    108.836     -1.889      0.041      0.516
 H5   C3 #5      H6     5    1    5    0     107.747    108.836     -1.089      0.014      0.516
 C1   C4 #6      H7     1    1    5    0     111.114    110.549      0.565      0.004      0.636
 C1   C4 #6      H8     1    1    5    0     112.013    110.549      1.464      0.030      0.636
 C1   C4 #6      H9     1    1    5    0     111.686    110.549      1.137      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     107.051    108.836     -1.785      0.037      0.516
 H8   C4 #6      H9     5    1    5    0     107.743    108.836     -1.093      0.014      0.516
 P1   C5 #7      H10   25    1    5    0     110.915    109.486      1.429      0.022      0.487
 P1   C5 #7      H11   25    1    5    0     111.593    109.486      2.107      0.047      0.487
 P1   C5 #7      H12   25    1    5    0     110.702    109.486      1.216      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     108.473    108.836     -0.363      0.001      0.516
 H11  C5 #7      H12    5    1    5    0     107.101    108.836     -1.735      0.034      0.516
 P1   P1A #20    S1A   25   25   72    0     111.632    106.612      5.020      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     105.825    100.707      5.118      0.472      0.852
 S1A  P1A #20    C1A   72   25    1    0     112.980    111.306      1.674      0.059      0.976
 S1A  P1A #20    C5A   72   25    1    0     112.023    111.306      0.717      0.011      0.976
 C1A  P1A #20    C5A    1   25    1    0     102.315     99.158      3.157      0.229      1.072
 P1A  C1A #22    C2A   25    1    1    0     110.607    112.356     -1.749      0.055      0.803
 P1A  C1A #22    C3A   25    1    1    0     110.207    112.356     -2.149      0.083      0.803
 P1A  C1A #22    C4A   25    1    1    0     113.468    112.356      1.112      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     110.915    109.486      1.429      0.022      0.487
 P1A  C5A #23    H11A  25    1    5    0     111.593    109.486      2.107      0.047      0.487
 P1A  C5A #23    H12A  25    1    5    0     110.701    109.486      1.215      0.016      0.487
 H10A C5A #23    H11A   5    1    5    0     107.907    108.836     -0.929      0.010      0.516
 H10A C5A #23    H12A   5    1    5    0     108.474    108.836     -0.362      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     111.341    110.549      0.792      0.009      0.636
 C1A  C2A #24    H2A    1    1    5    0     110.778    110.549      0.229      0.001      0.636
 C1A  C2A #24    H3A    1    1    5    0     111.488    110.549      0.939      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     107.920    108.836     -0.916      0.010      0.516
 H2A  C2A #24    H3A    5    1    5    0     106.957    108.836     -1.879      0.040      0.516
 C1A  C3A #25    H4A    1    1    5    0     111.402    110.549      0.853      0.010      0.636
 C1A  C3A #25    H5A    1    1    5    0     111.134    110.549      0.585      0.005      0.636
 C1A  C3A #25    H6A    1    1    5    0     111.624    110.549      1.075      0.016      0.636
 H4A  C3A #25    H5A    5    1    5    0     107.777    108.836     -1.059      0.013      0.516
 H4A  C3A #25    H6A    5    1    5    0     106.946    108.836     -1.890      0.041      0.516
 H5A  C3A #25    H6A    5    1    5    0     107.746    108.836     -1.090      0.014      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     112.013    110.549      1.464      0.030      0.636
 C1A  C4A #26    H9A    1    1    5    0     111.682    110.549      1.133      0.018      0.636
 H7A  C4A #26    H8A    5    1    5    0     106.969    108.836     -1.867      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 =     8.3124


 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     112.980      1.674      0.015      0.015      0.250
 C1   P1 #1      S1     1   25   72    0     112.980      1.674      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     111.632      5.020      0.015      0.046      0.250
 P1A  P1 #1      S1    25   25   72    0     111.632      5.020      0.014      0.044      0.250
 C1   P1 #1      C5     1   25    1    0     102.316      3.158      0.076      0.180      0.300
 C5   P1 #1      C1     1   25    1    0     102.316      3.158     -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     105.825      5.118     -0.002     -0.006      0.250
 P1A  P1 #1      C5    25   25    1    0     105.825      5.118      0.014      0.045      0.250
 P1   C1 #3      C2    25    1    1    0     110.607     -1.749      0.076     -0.166      0.500
 C2   C1 #3      P1     1    1   25    0     110.607     -1.749      0.028     -0.036      0.300
 P1   C1 #3      C3    25    1    1    0     110.208     -2.148      0.076     -0.204      0.500
 C3   C1 #3      P1     1    1   25    0     110.208     -2.148      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     108.131     -1.477      0.028     -0.021      0.206
 C4   C1 #3      C2     1    1    1    0     108.131     -1.477      0.031     -0.024      0.206
 C3   C1 #3      C4     1    1    1    0     106.412     -3.196      0.040     -0.066      0.206
 C4   C1 #3      C3     1    1    1    0     106.412     -3.196      0.031     -0.051      0.206
 C1   C2 #4      H1     1    1    5    0     111.341      0.792      0.028      0.012      0.227
 H1   C2 #4      C1     5    1    1    0     111.341      0.792      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     111.489      0.940      0.028      0.015      0.227
 H3   C2 #4      C1     5    1    1    0     111.489      0.940      0.003      0.001      0.070
 H1   C2 #4      H2     5    1    5    0     108.177     -0.659      0.001      0.000      0.115
 H2   C2 #4      H1     5    1    5    0     108.177     -0.659     -0.001      0.000      0.115
 H1   C2 #4      H3     5    1    5    0     107.919     -0.917      0.001      0.000      0.115
 H3   C2 #4      H1     5    1    5    0     107.919     -0.917      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     111.402      0.853      0.040      0.019      0.227
 H4   C3 #5      C1     5    1    1    0     111.402      0.853      0.003      0.000      0.070
 C1   C3 #5      H5     1    1    5    0     111.134      0.585      0.040      0.013      0.227
 H5   C3 #5      C1     5    1    1    0     111.134      0.585      0.001      0.000      0.070
 C1   C3 #5      H6     1    1    5    0     111.624      1.075      0.040      0.024      0.227
 H6   C3 #5      C1     5    1    1    0     111.624      1.075      0.001      0.000      0.070
 H4   C3 #5      H5     5    1    5    0     107.777     -1.059      0.003     -0.001      0.115
 H5   C3 #5      H4     5    1    5    0     107.777     -1.059      0.001      0.000      0.115
 H4   C3 #5      H6     5    1    5    0     106.947     -1.889      0.003     -0.002      0.115
 H6   C3 #5      H4     5    1    5    0     106.947     -1.889      0.001     -0.001      0.115
 H5   C3 #5      H6     5    1    5    0     107.747     -1.089      0.001      0.000      0.115
 H6   C3 #5      H5     5    1    5    0     107.747     -1.089      0.001      0.000      0.115
 C1   C4 #6      H7     1    1    5    0     111.114      0.565      0.031      0.010      0.227
 H7   C4 #6      C1     5    1    1    0     111.114      0.565      0.004      0.000      0.070
 C1   C4 #6      H8     1    1    5    0     112.013      1.464      0.031      0.026      0.227
 H8   C4 #6      C1     5    1    1    0     112.013      1.464     -0.005     -0.001      0.070
 C1   C4 #6      H9     1    1    5    0     111.686      1.137      0.031      0.020      0.227
 H9   C4 #6      C1     5    1    1    0     111.686      1.137      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     107.051     -1.785      0.004     -0.002      0.115
 H9   C4 #6      H7     5    1    5    0     107.051     -1.785      0.001     -0.001      0.115
 H8   C4 #6      H9     5    1    5    0     107.743     -1.093     -0.005      0.001      0.115
 H9   C4 #6      H8     5    1    5    0     107.743     -1.093      0.001      0.000      0.115
 P1   C5 #7      H10   25    1    5    0     110.915      1.429     -0.002     -0.002      0.350
 H10  C5 #7      P1     5    1   25    0     110.915      1.429     -0.001      0.000      0.050
 P1   C5 #7      H11   25    1    5    0     111.593      2.107     -0.002     -0.003      0.350
 H11  C5 #7      P1     5    1   25    0     111.593      2.107     -0.002     -0.001      0.050
 P1   C5 #7      H12   25    1    5    0     110.702      1.216     -0.002     -0.002      0.350
 H12  C5 #7      P1     5    1   25    0     110.702      1.216      0.001      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     108.473     -0.363     -0.001      0.000      0.115
 H12  C5 #7      H10    5    1    5    0     108.473     -0.363      0.001      0.000      0.115
 H11  C5 #7      H12    5    1    5    0     107.101     -1.735     -0.002      0.001      0.115
 H12  C5 #7      H11    5    1    5    0     107.101     -1.735      0.001      0.000      0.115
 P1   P1A #20    S1A   25   25   72    0     111.632      5.020      0.014      0.044      0.250
 S1A  P1A #20    P1    72   25   25    0     111.632      5.020      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     105.825      5.118      0.014      0.045      0.250
 C5A  P1A #20    P1     1   25   25    0     105.825      5.118     -0.002     -0.006      0.250
 S1A  P1A #20    C1A   72   25    1    0     112.980      1.674      0.015      0.015      0.250
 C1A  P1A #20    S1A    1   25   72    0     112.980      1.674      0.076      0.079      0.250
 S1A  P1A #20    C5A   72   25    1    0     112.023      0.717      0.015      0.007      0.250
 C5A  P1A #20    S1A    1   25   72    0     112.023      0.717     -0.002     -0.001      0.250
 C1A  P1A #20    C5A    1   25    1    0     102.315      3.157      0.076      0.180      0.300
 C5A  P1A #20    C1A    1   25    1    0     102.315      3.157     -0.002     -0.004      0.300
 P1A  C1A #22    C2A   25    1    1    0     110.607     -1.749      0.076     -0.166      0.500
 C2A  C1A #22    P1A    1    1   25    0     110.607     -1.749      0.028     -0.036      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     113.468      1.112      0.076      0.105      0.500
 C4A  C1A #22    P1A    1    1   25    0     113.468      1.112      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     110.915      1.429     -0.002     -0.002      0.350
 H10A C5A #23    P1A    5    1   25    0     110.915      1.429     -0.001      0.000      0.050
 P1A  C5A #23    H11A  25    1    5    0     111.593      2.107     -0.002     -0.003      0.350
 H11A C5A #23    P1A    5    1   25    0     111.593      2.107     -0.002     -0.001      0.050
 P1A  C5A #23    H12A  25    1    5    0     110.701      1.215     -0.002     -0.002      0.350
 H12A C5A #23    P1A    5    1   25    0     110.701      1.215      0.001      0.000      0.050
 H10A C5A #23    H11A   5    1    5    0     107.907     -0.929     -0.001      0.000      0.115
 H11A C5A #23    H10A   5    1    5    0     107.907     -0.929     -0.002      0.001      0.115
 H10A C5A #23    H12A   5    1    5    0     108.474     -0.362     -0.001      0.000      0.115
 H12A C5A #23    H10A   5    1    5    0     108.474     -0.362      0.001      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      0.001      0.000      0.115
 C1A  C2A #24    H1A    1    1    5    0     111.341      0.792      0.028      0.013      0.227
 H1A  C2A #24    C1A    5    1    1    0     111.341      0.792      0.001      0.000      0.070
 C1A  C2A #24    H2A    1    1    5    0     110.778      0.229      0.028      0.004      0.227
 H2A  C2A #24    C1A    5    1    1    0     110.778      0.229     -0.001      0.000      0.070
 C1A  C2A #24    H3A    1    1    5    0     111.488      0.939      0.028      0.015      0.227
 H3A  C2A #24    C1A    5    1    1    0     111.488      0.939      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     107.920     -0.916      0.001      0.000      0.115
 H3A  C2A #24    H1A    5    1    5    0     107.920     -0.916      0.003     -0.001      0.115
 H2A  C2A #24    H3A    5    1    5    0     106.957     -1.879     -0.001      0.000      0.115
 H3A  C2A #24    H2A    5    1    5    0     106.957     -1.879      0.003     -0.002      0.115
 C1A  C3A #25    H4A    1    1    5    0     111.402      0.853      0.040      0.019      0.227
 H4A  C3A #25    C1A    5    1    1    0     111.402      0.853      0.003      0.000      0.070
 C1A  C3A #25    H5A    1    1    5    0     111.134      0.585      0.040      0.013      0.227
 H5A  C3A #25    C1A    5    1    1    0     111.134      0.585      0.001      0.000      0.070
 C1A  C3A #25    H6A    1    1    5    0     111.624      1.075      0.040      0.024      0.227
 H6A  C3A #25    C1A    5    1    1    0     111.624      1.075      0.001      0.000      0.070
 H4A  C3A #25    H5A    5    1    5    0     107.777     -1.059      0.003     -0.001      0.115
 H5A  C3A #25    H4A    5    1    5    0     107.777     -1.059      0.001      0.000      0.115
 H4A  C3A #25    H6A    5    1    5    0     106.946     -1.890      0.003     -0.002      0.115
 H6A  C3A #25    H4A    5    1    5    0     106.946     -1.890      0.001     -0.001      0.115
 H5A  C3A #25    H6A    5    1    5    0     107.746     -1.090      0.001      0.000      0.115
 H6A  C3A #25    H5A    5    1    5    0     107.746     -1.090      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     112.013      1.464      0.031      0.026      0.227
 H8A  C4A #26    C1A    5    1    1    0     112.013      1.464     -0.005     -0.001      0.070
 C1A  C4A #26    H9A    1    1    5    0     111.682      1.133      0.031      0.020      0.227
 H9A  C4A #26    C1A    5    1    1    0     111.682      1.133      0.001      0.000      0.070
 H7A  C4A #26    H8A    5    1    5    0     106.969     -1.867      0.004     -0.002      0.115
 H8A  C4A #26    H7A    5    1    5    0     106.969     -1.867     -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      0.000      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 =     1.1549


 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      48.848     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     169.433     0.022   0.000   0.000   0.295
 P1   C1 #3      C3 #5      H4       25   1   1   5     0     174.954     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     178.779     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     -61.761     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     -47.040     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     -77.253     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     161.032     0.068   0.000   0.000   0.300
 S1   P1 #1      C5 #7      H10      72  25   1   5     0     168.907     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     -70.626     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      57.882     0.001   0.000   0.000   0.267
 C1   P1 #1      C5 #7      H10       1  25   1   5     0     -69.803     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      50.663     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     162.119     0.028   0.000  -0.207   0.232
 C2   C1 #3      P1 #1      P1A       1   1  25  25     0      49.419     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     175.538     0.001   0.639  -0.630   0.264
 C2   C1 #3      C3 #5      H6        1   1   1   5     0      55.223     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     -78.806    -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     -71.688    -0.124   0.639  -0.630   0.264
 C3   C1 #3      C2 #4      H2        1   1   1   5     0     167.883     0.005   0.639  -0.630   0.264
 C3   C1 #3      C2 #4      H3        1   1   1   5     0      48.897     0.194   0.639  -0.630   0.264
 C3   C1 #3      C4 #6      H7        1   1   1   5     0     -59.859     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      59.601     0.013   0.639  -0.630   0.264
 C4   C1 #3      P1 #1      C5        1   1  25   1     0      40.404    -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     173.654     0.001   0.639  -0.630   0.264
 C4   C1 #3      C2 #4      H2        1   1   1   5     0      53.226     0.115   0.639  -0.630   0.264
 C4   C1 #3      C2 #4      H3        1   1   1   5     0     -65.761    -0.067   0.639  -0.630   0.264
 C4   C1 #3      C3 #5      H4        1   1   1   5     0      51.533     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     171.015     0.003   0.639  -0.630   0.264
 C5   P1 #1      P1A #20    S1A       1  25  25  72     0     -57.882     0.001   0.000   0.000   0.267
 C5   P1 #1      P1A #20    C1A       1  25  25   1     0      69.524     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      47.039     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     167.506     0.031   0.000   0.000   0.300
 P1A  C1A #22    C2A #24    H1A      25   1   1   5     0     -48.847     0.024   0.000   0.000   0.295
 P1A  C1A #22    C2A #24    H2A      25   1   1   5     0      71.579     0.026   0.000   0.000   0.295
 P1A  C1A #22    C2A #24    H3A      25   1   1   5     0    -169.434     0.022   0.000   0.000   0.295
 P1A  C1A #22    C3A #25    H4A      25   1   1   5     0    -174.955     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      65.564     0.006   0.000   0.000   0.295
 P1A  C1A #22    C4A #26    H7A      25   1   1   5     0    -178.779     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      61.760     0.001   0.000   0.000   0.295
 S1A  P1A #20    C1A #22    C2A      72  25   1   1     0      77.253     0.057   0.000   0.000   0.300
 S1A  P1A #20    C1A #22    C3A      72  25   1   1     0     -41.821     0.063   0.000   0.000   0.300
 S1A  P1A #20    C1A #22    C4A      72  25   1   1     0    -161.033     0.068   0.000   0.000   0.300
 S1A  P1A #20    C5A #23    H10A     72  25   1   5     0    -168.907     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      69.803     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    -162.119     0.028   0.000  -0.207   0.232
 C5A  P1A #20    C1A #22    C3A       1  25   1   1     0      78.807    -0.147   0.000  -0.207   0.232
 C5A  P1A #20    C1A #22    C4A       1  25   1   1     0     -40.404    -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    -175.537     0.001   0.639  -0.630   0.264
 C2A  C1A #22    C3A #25    H6A       1   1   1   5     0     -55.222     0.081   0.639  -0.630   0.264
 C2A  C1A #22    C4A #26    H7A       1   1   1   5     0     -55.692     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    -175.154     0.001   0.639  -0.630   0.264
 C3A  C1A #22    C2A #24    H1A       1   1   1   5     0      71.688    -0.124   0.639  -0.630   0.264
 C3A  C1A #22    C2A #24    H2A       1   1   1   5     0    -167.886     0.005   0.639  -0.630   0.264
 C3A  C1A #22    C2A #24    H3A       1   1   1   5     0     -48.899     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     -59.601     0.013   0.639  -0.630   0.264
 C4A  C1A #22    C2A #24    H1A       1   1   1   5     0    -173.654     0.001   0.639  -0.630   0.264
 C4A  C1A #22    C2A #24    H2A       1   1   1   5     0     -53.228     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    -171.015     0.003   0.639  -0.630   0.264

   TOTAL TORSION STRAIN ENERGY =     1.8462


 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    0.712   -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    0.314   -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    1.590   -0.626    0.000  4.182  0.037 
 H6 #13     C2 #4       2.708    0.420    0.774   -0.354    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   -0.015    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      3.497   -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    0.336   -0.315    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    0.336   -0.315    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    0.477   -0.263    0.000  3.599  0.028 
 C2A #24    S1A #21     3.793    0.104    0.712   -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    0.314   -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    0.477   -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    0.883   -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     3.459   -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    0.883   -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    1.590   -0.626    0.000  4.182  0.037 
 H6A #35    C2A #24     2.708    0.420    0.774   -0.354    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>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


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

 New Subject Molecule:
                                                                       9832115501

 
 
 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>  # 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>  # 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>  # 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>  # 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>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)    -16.46525
 
 Bond Stretching          5.38634
 Angle Bending            3.90436
 Out-of-Plane Bending     0.00000
 Stretch-Bend            -0.75361
 Bond Torsion
     Rotatable Bonds      0.75058
     Ring Bonds           0.00000
     Total Torsion        0.75058
 Nonbonded
     vdW Repulsion       62.75828
     vdW Attraction     -43.96554
     Net vdW             18.79275
 Electrostatic          -44.54566
 
     RMS gradient =  1.69E-02 Kcal/A
 OPTIMOL>  # anal
 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     1.650     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     1.650     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     0.352     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     0.000     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      1.094    1.093    0.001     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     0.326     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 =     5.3863


 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     116.834    119.729     -2.895      0.175      0.933
 S1   P1 #1      C11   72   25    1    0     112.280    111.306      0.974      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     104.924    103.431      1.493      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     102.194     99.158      3.036      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     112.276    111.306      0.970      0.020      0.976
 S2   P2 #2      C25   72   25    1    0     111.750    111.306      0.444      0.004      0.976
 S3   P2 #2      C21   15   25    1    0     104.925    103.431      1.494      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     102.193     99.158      3.035      0.212      1.072
 P1   S3 #5      P2    25   15   25    0     105.751     99.505      6.246      0.775      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     111.027    112.356     -1.329      0.031      0.803
 P1   C11 #6     C14   25    1    1    0     111.574    112.356     -0.782      0.011      0.803
 C12  C11 #6     C13    1    1    1    0     108.118    109.608     -1.490      0.042      0.851
 C12  C11 #6     C14    1    1    1    0     108.263    109.608     -1.345      0.034      0.851
 C13  C11 #6     C14    1    1    1    0     108.021    109.608     -1.587      0.048      0.851
 C11  C12 #7     H121   1    1    5    0     111.434    110.549      0.885      0.011      0.636
 C11  C12 #7     H122   1    1    5    0     111.249    110.549      0.700      0.007      0.636
 C11  C12 #7     H123   1    1    5    0     111.333    110.549      0.784      0.009      0.636
 H121 C12 #7     H122   5    1    5    0     107.572    108.836     -1.264      0.018      0.516
 H121 C12 #7     H123   5    1    5    0     107.420    108.836     -1.416      0.023      0.516
 H122 C12 #7     H123   5    1    5    0     107.631    108.836     -1.205      0.017      0.516
 C11  C13 #8     H131   1    1    5    0     111.146    110.549      0.597      0.005      0.636
 C11  C13 #8     H132   1    1    5    0     111.462    110.549      0.913      0.012      0.636
 C11  C13 #8     H133   1    1    5    0     111.598    110.549      1.049      0.015      0.636
 H131 C13 #8     H132   5    1    5    0     107.452    108.836     -1.384      0.022      0.516
 H131 C13 #8     H133   5    1    5    0     107.404    108.836     -1.432      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     111.771    110.549      1.222      0.021      0.636
 C11  C14 #9     H142   1    1    5    0     111.453    110.549      0.904      0.011      0.636
 C11  C14 #9     H143   1    1    5    0     111.096    110.549      0.547      0.004      0.636
 H141 C14 #9     H142   5    1    5    0     107.635    108.836     -1.201      0.016      0.516
 H141 C14 #9     H143   5    1    5    0     107.407    108.836     -1.429      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     111.062    109.486      1.576      0.026      0.487
 P1   C15 #10    H152  25    1    5    0     111.535    109.486      2.049      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     106.949    108.836     -1.887      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     109.733    112.356     -2.623      0.123      0.803
 P2   C21 #11    C23   25    1    1    0     111.029    112.356     -1.327      0.031      0.803
 P2   C21 #11    C24   25    1    1    0     111.574    112.356     -0.782      0.011      0.803
 C22  C21 #11    C23    1    1    1    0     108.117    109.608     -1.491      0.042      0.851
 C22  C21 #11    C24    1    1    1    0     108.260    109.608     -1.348      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     111.329    110.549      0.780      0.008      0.636
 C21  C22 #12    H222   1    1    5    0     111.434    110.549      0.885      0.011      0.636
 C21  C22 #12    H223   1    1    5    0     111.257    110.549      0.708      0.007      0.636
 H221 C22 #12    H222   5    1    5    0     107.414    108.836     -1.422      0.023      0.516
 H221 C22 #12    H223   5    1    5    0     107.629    108.836     -1.207      0.017      0.516
 H222 C22 #12    H223   5    1    5    0     107.575    108.836     -1.261      0.018      0.516
 C21  C23 #13    H231   1    1    5    0     111.146    110.549      0.597      0.005      0.636
 C21  C23 #13    H232   1    1    5    0     111.593    110.549      1.044      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     107.405    108.836     -1.431      0.023      0.516
 H231 C23 #13    H233   5    1    5    0     107.456    108.836     -1.380      0.022      0.516
 H232 C23 #13    H233   5    1    5    0     107.565    108.836     -1.271      0.018      0.516
 C21  C24 #14    H241   1    1    5    0     111.769    110.549      1.220      0.021      0.636
 C21  C24 #14    H242   1    1    5    0     111.455    110.549      0.906      0.011      0.636
 C21  C24 #14    H243   1    1    5    0     111.098    110.549      0.549      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     107.406    108.836     -1.430      0.023      0.516
 H242 C24 #14    H243   5    1    5    0     107.251    108.836     -1.585      0.029      0.516
 P2   C25 #15    H251  25    1    5    0     111.066    109.486      1.580      0.026      0.487
 P2   C25 #15    H252  25    1    5    0     111.535    109.486      2.049      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     108.308    108.836     -0.528      0.003      0.516
 H251 C25 #15    H253   5    1    5    0     106.952    108.836     -1.884      0.041      0.516
 H252 C25 #15    H253   5    1    5    0     108.431    108.836     -0.405      0.002      0.516

     TOTAL ANGLE STRAIN ENERGY =     3.9044


 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     116.834     -2.895      0.014     -0.025      0.250
 S3   P1 #1      S1    15   25   72    0     116.834     -2.895     -0.001      0.002      0.250
 S1   P1 #1      C11   72   25    1    0     112.280      0.974      0.014      0.008      0.250
 C11  P1 #1      S1     1   25   72    0     112.280      0.974      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     104.924      1.493     -0.001     -0.001      0.250
 C11  P1 #1      S3     1   25   15    0     104.924      1.493      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     102.194      3.036      0.096      0.220      0.300
 C15  P1 #1      C11    1   25    1    0     102.194      3.036     -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     112.276      0.970      0.014      0.008      0.250
 C21  P2 #2      S2     1   25   72    0     112.276      0.970      0.096      0.059      0.250
 S2   P2 #2      C25   72   25    1    0     111.750      0.444      0.014      0.004      0.250
 C25  P2 #2      S2     1   25   72    0     111.750      0.444     -0.002      0.000      0.250
 S3   P2 #2      C21   15   25    1    0     104.925      1.494     -0.001     -0.001      0.250
 C21  P2 #2      S3     1   25   15    0     104.925      1.494      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     102.193      3.035      0.096      0.220      0.300
 C25  P2 #2      C21    1   25    1    0     102.193      3.035     -0.002     -0.004      0.300
 P1   S3 #5      P2    25   15   25    0     105.751      6.246     -0.001     -0.004      0.250
 P2   S3 #5      P1    25   15   25    0     105.751      6.246     -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     111.027     -1.329      0.096     -0.161      0.500
 C13  C11 #6     P1     1    1   25    0     111.027     -1.329      0.034     -0.034      0.300
 P1   C11 #6     C14   25    1    1    0     111.574     -0.782      0.096     -0.095      0.500
 C14  C11 #6     P1     1    1   25    0     111.574     -0.782      0.033     -0.019      0.300
 C12  C11 #6     C13    1    1    1    0     108.118     -1.490      0.035     -0.027      0.206
 C13  C11 #6     C12    1    1    1    0     108.118     -1.490      0.034     -0.026      0.206
 C12  C11 #6     C14    1    1    1    0     108.263     -1.345      0.035     -0.024      0.206
 C14  C11 #6     C12    1    1    1    0     108.263     -1.345      0.033     -0.023      0.206
 C13  C11 #6     C14    1    1    1    0     108.021     -1.587      0.034     -0.028      0.206
 C14  C11 #6     C13    1    1    1    0     108.021     -1.587      0.033     -0.027      0.206
 C11  C12 #7     H121   1    1    5    0     111.434      0.885      0.035      0.018      0.227
 H121 C12 #7     C11    5    1    1    0     111.434      0.885      0.001      0.000      0.070
 C11  C12 #7     H122   1    1    5    0     111.249      0.700      0.035      0.014      0.227
 H122 C12 #7     C11    5    1    1    0     111.249      0.700      0.003      0.000      0.070
 C11  C12 #7     H123   1    1    5    0     111.333      0.784      0.035      0.016      0.227
 H123 C12 #7     C11    5    1    1    0     111.333      0.784      0.001      0.000      0.070
 H121 C12 #7     H122   5    1    5    0     107.572     -1.264      0.001      0.000      0.115
 H122 C12 #7     H121   5    1    5    0     107.572     -1.264      0.003     -0.001      0.115
 H121 C12 #7     H123   5    1    5    0     107.420     -1.416      0.001      0.000      0.115
 H123 C12 #7     H121   5    1    5    0     107.420     -1.416      0.001      0.000      0.115
 H122 C12 #7     H123   5    1    5    0     107.631     -1.205      0.003     -0.001      0.115
 H123 C12 #7     H122   5    1    5    0     107.631     -1.205      0.001      0.000      0.115
 C11  C13 #8     H131   1    1    5    0     111.146      0.597      0.034      0.011      0.227
 H131 C13 #8     C11    5    1    1    0     111.146      0.597      0.003      0.000      0.070
 C11  C13 #8     H132   1    1    5    0     111.462      0.913      0.034      0.018      0.227
 H132 C13 #8     C11    5    1    1    0     111.462      0.913      0.001      0.000      0.070
 C11  C13 #8     H133   1    1    5    0     111.598      1.049      0.034      0.020      0.227
 H133 C13 #8     C11    5    1    1    0     111.598      1.049      0.001      0.000      0.070
 H131 C13 #8     H132   5    1    5    0     107.452     -1.384      0.003     -0.001      0.115
 H132 C13 #8     H131   5    1    5    0     107.452     -1.384      0.001      0.000      0.115
 H131 C13 #8     H133   5    1    5    0     107.404     -1.432      0.003     -0.001      0.115
 H133 C13 #8     H131   5    1    5    0     107.404     -1.432      0.001      0.000      0.115
 H132 C13 #8     H133   5    1    5    0     107.563     -1.273      0.001      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     111.771      1.222      0.033      0.023      0.227
 H141 C14 #9     C11    5    1    1    0     111.771      1.222      0.000      0.000      0.070
 C11  C14 #9     H142   1    1    5    0     111.453      0.904      0.033      0.017      0.227
 H142 C14 #9     C11    5    1    1    0     111.453      0.904      0.001      0.000      0.070
 C11  C14 #9     H143   1    1    5    0     111.096      0.547      0.033      0.010      0.227
 H143 C14 #9     C11    5    1    1    0     111.096      0.547      0.003      0.000      0.070
 H141 C14 #9     H142   5    1    5    0     107.635     -1.201      0.000      0.000      0.115
 H142 C14 #9     H141   5    1    5    0     107.635     -1.201      0.001      0.000      0.115
 H141 C14 #9     H143   5    1    5    0     107.407     -1.429      0.000      0.000      0.115
 H143 C14 #9     H141   5    1    5    0     107.407     -1.429      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     111.062      1.576     -0.002     -0.002      0.350
 H151 C15 #10    P1     5    1   25    0     111.062      1.576      0.000      0.000      0.050
 P1   C15 #10    H152  25    1    5    0     111.535      2.049     -0.002     -0.003      0.350
 H152 C15 #10    P1     5    1   25    0     111.535      2.049     -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     106.949     -1.887      0.000      0.000      0.115
 H153 C15 #10    H151   5    1    5    0     106.949     -1.887      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     109.733     -2.623      0.096     -0.317      0.500
 C22  C21 #11    P2     1    1   25    0     109.733     -2.623      0.035     -0.069      0.300
 P2   C21 #11    C23   25    1    1    0     111.029     -1.327      0.096     -0.161      0.500
 C23  C21 #11    P2     1    1   25    0     111.029     -1.327      0.034     -0.034      0.300
 P2   C21 #11    C24   25    1    1    0     111.574     -0.782      0.096     -0.095      0.500
 C24  C21 #11    P2     1    1   25    0     111.574     -0.782      0.033     -0.019      0.300
 C22  C21 #11    C23    1    1    1    0     108.117     -1.491      0.035     -0.027      0.206
 C23  C21 #11    C22    1    1    1    0     108.117     -1.491      0.034     -0.026      0.206
 C22  C21 #11    C24    1    1    1    0     108.260     -1.348      0.035     -0.024      0.206
 C24  C21 #11    C22    1    1    1    0     108.260     -1.348      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     111.329      0.780      0.035      0.016      0.227
 H221 C22 #12    C21    5    1    1    0     111.329      0.780      0.001      0.000      0.070
 C21  C22 #12    H222   1    1    5    0     111.434      0.885      0.035      0.018      0.227
 H222 C22 #12    C21    5    1    1    0     111.434      0.885      0.001      0.000      0.070
 C21  C22 #12    H223   1    1    5    0     111.257      0.708      0.035      0.014      0.227
 H223 C22 #12    C21    5    1    1    0     111.257      0.708      0.003      0.000      0.070
 H221 C22 #12    H222   5    1    5    0     107.414     -1.422      0.001     -0.001      0.115
 H222 C22 #12    H221   5    1    5    0     107.414     -1.422      0.001      0.000      0.115
 H221 C22 #12    H223   5    1    5    0     107.629     -1.207      0.001      0.000      0.115
 H223 C22 #12    H221   5    1    5    0     107.629     -1.207      0.003     -0.001      0.115
 H222 C22 #12    H223   5    1    5    0     107.575     -1.261      0.001      0.000      0.115
 H223 C22 #12    H222   5    1    5    0     107.575     -1.261      0.003     -0.001      0.115
 C21  C23 #13    H231   1    1    5    0     111.146      0.597      0.034      0.011      0.227
 H231 C23 #13    C21    5    1    1    0     111.146      0.597      0.003      0.000      0.070
 C21  C23 #13    H232   1    1    5    0     111.593      1.044      0.034      0.020      0.227
 H232 C23 #13    C21    5    1    1    0     111.593      1.044      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     107.405     -1.431      0.003     -0.001      0.115
 H232 C23 #13    H231   5    1    5    0     107.405     -1.431      0.001      0.000      0.115
 H231 C23 #13    H233   5    1    5    0     107.456     -1.380      0.003     -0.001      0.115
 H233 C23 #13    H231   5    1    5    0     107.456     -1.380      0.000      0.000      0.115
 H232 C23 #13    H233   5    1    5    0     107.565     -1.271      0.001      0.000      0.115
 H233 C23 #13    H232   5    1    5    0     107.565     -1.271      0.000      0.000      0.115
 C21  C24 #14    H241   1    1    5    0     111.769      1.220      0.033      0.023      0.227
 H241 C24 #14    C21    5    1    1    0     111.769      1.220      0.000      0.000      0.070
 C21  C24 #14    H242   1    1    5    0     111.455      0.906      0.033      0.017      0.227
 H242 C24 #14    C21    5    1    1    0     111.455      0.906      0.001      0.000      0.070
 C21  C24 #14    H243   1    1    5    0     111.098      0.549      0.033      0.010      0.227
 H243 C24 #14    C21    5    1    1    0     111.098      0.549      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     107.406     -1.430      0.000      0.000      0.115
 H243 C24 #14    H241   5    1    5    0     107.406     -1.430      0.003     -0.001      0.115
 H242 C24 #14    H243   5    1    5    0     107.251     -1.585      0.001      0.000      0.115
 H243 C24 #14    H242   5    1    5    0     107.251     -1.585      0.003     -0.001      0.115
 P2   C25 #15    H251  25    1    5    0     111.066      1.580     -0.002     -0.002      0.350
 H251 C25 #15    P2     5    1   25    0     111.066      1.580      0.000      0.000      0.050
 P2   C25 #15    H252  25    1    5    0     111.535      2.049     -0.002     -0.003      0.350
 H252 C25 #15    P2     5    1   25    0     111.535      2.049     -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     108.308     -0.528      0.000      0.000      0.115
 H252 C25 #15    H251   5    1    5    0     108.308     -0.528     -0.001      0.000      0.115
 H251 C25 #15    H253   5    1    5    0     106.952     -1.884      0.000      0.000      0.115
 H253 C25 #15    H251   5    1    5    0     106.952     -1.884      0.000      0.000      0.115
 H252 C25 #15    H253   5    1    5    0     108.431     -0.405     -0.001      0.000      0.115
 H253 C25 #15    H252   5    1    5    0     108.431     -0.405      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     -77.397     0.069   0.000   0.000   0.358
 P1   S3 #5      P2 #2      C21      25  15  25   1     0     157.537     0.110   0.000   0.000   0.358
 P1   S3 #5      P2 #2      C25      25  15  25   1     0      49.230     0.028   0.000   0.000   0.358
 P1   C11 #6     C12 #7     H121     25   1   1   5     0     -60.769     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      59.138     0.000   0.000   0.000   0.295
 P1   C11 #6     C13 #8     H131     25   1   1   5     0    -179.466     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     -59.595     0.000   0.000   0.000   0.295
 P1   C11 #6     C14 #9     H141     25   1   1   5     0      57.874     0.001   0.000   0.000   0.295
 P1   C11 #6     C14 #9     H142     25   1   1   5     0     -62.621     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     157.535     0.110   0.000   0.000   0.358
 P2   S3 #5      P1 #1      C15      25  15  25   1     0      49.229     0.028   0.000   0.000   0.358
 P2   C21 #11    C22 #12    H221     25   1   1   5     0      59.134     0.000   0.000   0.000   0.295
 P2   C21 #11    C22 #12    H222     25   1   1   5     0     -60.763     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    -179.465     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      60.691     0.000   0.000   0.000   0.295
 P2   C21 #11    C24 #14    H241     25   1   1   5     0      57.874     0.001   0.000   0.000   0.295
 P2   C21 #11    C24 #14    H242     25   1   1   5     0     -62.621     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     -64.562     0.004   0.000   0.000   0.300
 S1   P1 #1      C11 #6     C13      72  25   1   1     0      54.896     0.005   0.000   0.000   0.300
 S1   P1 #1      C11 #6     C14      72  25   1   1     0     175.452     0.004   0.000   0.000   0.300
 S1   P1 #1      C15 #10    H151     72  25   1   5     0     -62.736     0.001   0.000   0.000   0.243
 S1   P1 #1      C15 #10    H152     72  25   1   5     0     176.338     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     -64.566     0.004   0.000   0.000   0.300
 S2   P2 #2      C21 #11    C23      72  25   1   1     0      54.895     0.005   0.000   0.000   0.300
 S2   P2 #2      C21 #11    C24      72  25   1   1     0     175.448     0.004   0.000   0.000   0.300
 S2   P2 #2      C25 #15    H251     72  25   1   5     0     -62.735     0.001   0.000   0.000   0.243
 S2   P2 #2      C25 #15    H252     72  25   1   5     0     176.342     0.002   0.000   0.000   0.243
 S2   P2 #2      C25 #15    H253     72  25   1   5     0      55.724     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    -177.220     0.002   0.000   0.000   0.300
 S3   P1 #1      C11 #6     C14      15  25   1   1     0     -56.664     0.002   0.000   0.000   0.300
 S3   P1 #1      C15 #10    H151     15  25   1   5     0     167.710     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     -73.837     0.038   0.000   0.000   0.300
 S3   P2 #2      C21 #11    C22      15  25   1   1     0      63.321     0.002   0.000   0.000   0.300
 S3   P2 #2      C21 #11    C23      15  25   1   1     0    -177.218     0.002   0.000   0.000   0.300
 S3   P2 #2      C21 #11    C24      15  25   1   1     0     -56.665     0.002   0.000   0.000   0.300
 S3   P2 #2      C25 #15    H251     15  25   1   5     0     167.707     0.030   0.000   0.000   0.300
 S3   P2 #2      C25 #15    H252     15  25   1   5     0      46.784     0.035   0.000   0.000   0.300
 S3   P2 #2      C25 #15    H253     15  25   1   5     0     -73.834     0.038   0.000   0.000   0.300
 C11  P1 #1      C15 #10    H151      1  25   1   5     0      57.518     0.109   0.000   0.152   0.235
 C11  P1 #1      C15 #10    H152      1  25   1   5     0     -63.408     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     -59.050     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      60.820    -0.005   0.639  -0.630   0.264
 C12  C11 #6     C14 #9     H141      1   1   1   5     0     -62.971    -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     -64.990    -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      57.963     0.037   0.639  -0.630   0.264
 C13  C11 #6     C12 #7     H123      1   1   1   5     0     -62.087    -0.022   0.639  -0.630   0.264
 C13  C11 #6     C14 #9     H141      1   1   1   5     0    -179.826     0.000   0.639  -0.630   0.264
 C13  C11 #6     C14 #9     H142      1   1   1   5     0      59.680     0.011   0.639  -0.630   0.264
 C13  C11 #6     C14 #9     H143      1   1   1   5     0     -59.869     0.009   0.639  -0.630   0.264
 C14  C11 #6     P1 #1      C15       1   1  25   1     0      55.567    -0.138   0.000  -0.207   0.232
 C14  C11 #6     C12 #7     H121      1   1   1   5     0      61.215    -0.010   0.639  -0.630   0.264
 C14  C11 #6     C12 #7     H122      1   1   1   5     0     -58.828     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      57.898     0.038   0.639  -0.630   0.264
 C14  C11 #6     C13 #8     H132      1   1   1   5     0     -61.943    -0.020   0.639  -0.630   0.264
 C14  C11 #6     C13 #8     H133      1   1   1   5     0     177.768     0.000   0.639  -0.630   0.264
 C21  P2 #2      C25 #15    H251      1  25   1   5     0      57.514     0.109   0.000   0.152   0.235
 C21  P2 #2      C25 #15    H252      1  25   1   5     0     -63.409     0.123   0.000   0.152   0.235
 C21  P2 #2      C25 #15    H253      1  25   1   5     0     175.973     0.003   0.000   0.152   0.235
 C22  C21 #11    P2 #2      C25       1   1  25   1     0     175.553     0.002   0.000  -0.207   0.232
 C22  C21 #11    C23 #13    H231      1   1   1   5     0     -59.042     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    -178.886     0.000   0.639  -0.630   0.264
 C22  C21 #11    C24 #14    H241      1   1   1   5     0     -62.976    -0.034   0.639  -0.630   0.264
 C22  C21 #11    C24 #14    H242      1   1   1   5     0     176.530     0.000   0.639  -0.630   0.264
 C22  C21 #11    C24 #14    H243      1   1   1   5     0      56.981     0.052   0.639  -0.630   0.264
 C23  C21 #11    P2 #2      C25       1   1  25   1     0     -64.986    -0.166   0.000  -0.207   0.232
 C23  C21 #11    C22 #12    H221      1   1   1   5     0     -62.096    -0.022   0.639  -0.630   0.264
 C23  C21 #11    C22 #12    H222      1   1   1   5     0     178.007     0.000   0.639  -0.630   0.264
 C23  C21 #11    C22 #12    H223      1   1   1   5     0      57.955     0.037   0.639  -0.630   0.264
 C23  C21 #11    C24 #14    H241      1   1   1   5     0    -179.825     0.000   0.639  -0.630   0.264
 C23  C21 #11    C24 #14    H242      1   1   1   5     0      59.681     0.011   0.639  -0.630   0.264
 C23  C21 #11    C24 #14    H243      1   1   1   5     0     -59.869     0.009   0.639  -0.630   0.264
 C24  C21 #11    P2 #2      C25       1   1  25   1     0      55.568    -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      61.223    -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      57.900     0.038   0.639  -0.630   0.264
 C24  C21 #11    C23 #13    H232      1   1   1   5     0     177.768     0.000   0.639  -0.630   0.264
 C24  C21 #11    C23 #13    H233      1   1   1   5     0     -61.944    -0.020   0.639  -0.630   0.264

   TOTAL TORSION STRAIN ENERGY =     0.7506


 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       3.479    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    0.686   -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    0.624   -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    0.726   -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    0.290    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     3.556   -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      3.470   -0.027    0.045   -0.071    0.000  3.599  0.028 
 H142 #23   C13 #8      2.743    0.352    0.678   -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    0.599   -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       3.010    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    0.725   -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    0.640   -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    0.011    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   -0.071    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    0.678   -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    0.599   -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     3.104    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    0.291    0.551   -0.260    0.000  2.970  0.022 
 H253 #39   P1 #1       3.237   -0.049    0.135   -0.183    0.000  3.449  0.061 
 H253 #39   S1 #3       3.142    0.570    1.047   -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>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


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

 New Subject Molecule:
                                                                       9832115501

 
 
 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>  # 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>  # 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>  # 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>  # 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>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)    122.43528
 
 Bond Stretching          2.47332
 Angle Bending           33.51826
 Out-of-Plane Bending    -0.47485
 Stretch-Bend            -0.74008
 Bond Torsion
     Rotatable Bonds      2.43411
     Ring Bonds          14.84039
     Total Torsion       17.27450
 Nonbonded
     vdW Repulsion       39.43603
     vdW Attraction     -29.63969
     Net vdW              9.79633
 Electrostatic           60.58781
 
     RMS gradient =  2.14E-02 Kcal/A
 OPTIMOL>  # anal
 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      1.386    1.369    0.017     0.095     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     0.502     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     0.277     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     0.246     5.047
 C2_ #12    C3_ #14        1    1     0      1.518    1.508    0.010     0.030     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     0.066     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     0.132     4.258
 C4_ #16    O1_ #19        1    6     0      1.441    1.418    0.023     0.188     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     0.002     7.794

      TOTAL BOND STRAIN ENERGY =     2.4733


 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     103.885    103.779      0.106      0.000      1.206
 N1   C2 #2      C3    66   64   63    0     111.901    111.621      0.280      0.002      1.038
 N1   C2 #2      H2    66   64    5    0     120.583    120.478      0.105      0.000      0.699
 C3   C2 #2      H2    63   64    5    0     127.511    126.170      1.341      0.020      0.501
 C2   C3 #3      N4    64   63   39    0     103.353    107.255     -3.902      0.279      0.813
 C2   C3 #3      H3    64   63    5    0     132.653    131.721      0.932      0.011      0.577
 N4   C3 #3      H3    39   63    5    0     123.985    121.127      2.858      0.108      0.617
 C3   N4 #4      N5    63   39   40    0     137.536    126.832     10.704      2.287      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     113.179    126.832    -13.653      4.404      0.984
 N4   N5 #5      C6    39   40    2    0     102.050    115.106    -13.056      4.860      1.192
 N4   N5 #5      C1_   39   40    1    0     117.077    110.622      6.455      1.094      1.254
 C6   N5 #5      C1_    2   40    1    0     124.926    118.873      6.053      0.768      0.998
 N5   C6 #6      C7    40    2    2    0     112.671    126.830    -14.159      3.733      0.773
 N5   C6 #6      H6    40    2    5    0     119.080    112.322      6.758      0.542      0.568
 C7   C6 #6      H6     2    2    5    0     128.238    121.004      7.234      0.583      0.535
 C6   C7 #7      C8     2    2   63    1     106.406    118.277    -11.871      3.172      0.948
 C6   C7 #7      C9     2    2    4    1     126.074    121.053      5.021      0.481      0.902
 C8   C7 #7      C9    63    2    4    2     127.470    122.442      5.028      0.460      0.860
 N1   C8 #8      N4    66   63   39    0     111.611    110.865      0.746      0.012      1.012
 N1   C8 #8      C7    66   63    2    1     142.741    132.383     10.358      1.807      0.828
 N4   C8 #8      C7    39   63    2    1     105.643    117.864    -12.221      3.649      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     109.722    110.779     -1.057      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     107.731    108.133     -0.402      0.004      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     105.977    108.577     -2.600      0.118      0.781
 C1_  C2_ #12    O2_    1    1    6    0     111.715    108.133      3.582      0.272      0.992
 C1_  C2_ #12    C3_    1    1    1    0     102.650    109.608     -6.958      0.947      0.851
 C1_  C2_ #12    H2_    1    1    5    0     115.156    110.549      4.607      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     106.815    108.577     -1.762      0.054      0.781
 C3_  C2_ #12    H2_    1    1    5    0     112.208    110.549      1.659      0.038      0.636
 C2_  O2_ #13    H21    1    6   21    0     107.316    106.503      0.813      0.011      0.793
 C2_  C3_ #14    O3_    1    1    6    0     111.788    108.133      3.655      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     112.480    108.133      4.347      0.398      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     111.803    110.549      1.254      0.022      0.636
 C3_  O3_ #15    H31    1    6   21    0     105.482    106.503     -1.021      0.018      0.793
 C3_  C4_ #16    C5_    1    1    1    0     113.451    109.608      3.843      0.268      0.851
 C3_  C4_ #16    O1_    1    1    6    0     106.629    108.133     -1.504      0.050      0.992
 C3_  C4_ #16    H4_    1    1    5    0     110.688    110.549      0.139      0.000      0.636
 C5_  C4_ #16    O1_    1    1    6    0     110.276    108.133      2.143      0.098      0.992
 C5_  C4_ #16    H4_    1    1    5    0     108.259    110.549     -2.290      0.074      0.636
 O1_  C4_ #16    H4_    6    1    5    0     107.375    108.577     -1.202      0.025      0.781
 C4_  C5_ #17    O5_    1    1    6    0     111.211    108.133      3.078      0.202      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     108.206    108.577     -0.371      0.002      0.781
 O5_  C5_ #17    H52_   6    1    5    0     107.436    108.577     -1.141      0.022      0.781
 H51_ C5_ #17    H52_   5    1    5    0     109.272    108.836      0.436      0.002      0.516
 C5_  O5_ #18    H5_    1    6   21    0     106.646    106.503      0.143      0.000      0.793
 C1_  O1_ #19    C4_    1    6    1    0     108.322    106.926      1.396      0.051      1.197

     TOTAL ANGLE STRAIN ENERGY =    33.5183


 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     103.885      0.106      0.017     -0.001     -0.173
 C8   N1 #1      C2    63   66   64    0     103.885      0.106     -0.003      0.000      0.213
 N1   C2 #2      C3    66   64   63    0     111.901      0.280      0.017      0.001      0.078
 C3   C2 #2      N1    63   64   66    0     111.901      0.280      0.009      0.001      0.171
 N1   C2 #2      H2    66   64    5    0     120.583      0.105      0.017      0.002      0.452
 H2   C2 #2      N1     5   64   66    0     120.583      0.105      0.004      0.000      0.113
 C3   C2 #2      H2    63   64    5    0     127.511      1.341      0.009      0.011      0.345
 H2   C2 #2      C3     5   64   63    0     127.511      1.341      0.004      0.001      0.086
 C2   C3 #3      N4    64   63   39    0     103.353     -3.902      0.009     -0.036      0.409
 N4   C3 #3      C2    39   63   64    0     103.353     -3.902     -0.012      0.048      0.422
 C2   C3 #3      H3    64   63    5    0     132.653      0.932      0.009      0.008      0.370
 H3   C3 #3      C2     5   63   64    0     132.653      0.932     -0.001      0.000      0.055
 N4   C3 #3      H3    39   63    5    0     123.985      2.858     -0.012     -0.055      0.654
 H3   C3 #3      N4     5   63   39    0     123.985      2.858     -0.001      0.000      0.009
 C3   N4 #4      N5    63   39   40    0     137.536     10.704     -0.012     -0.094      0.300
 N5   N4 #4      C3    40   39   63    0     137.536     10.704      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     113.179    -13.653      0.014     -0.147      0.300
 C8   N4 #4      N5    63   39   40    0     113.179    -13.653      0.005     -0.052      0.300
 N4   N5 #5      C6    39   40    2    0     102.050    -13.056      0.014     -0.141      0.300
 C6   N5 #5      N4     2   40   39    0     102.050    -13.056      0.035     -0.344      0.300
 N4   N5 #5      C1_   39   40    1    0     117.077      6.455      0.014      0.070      0.300
 C1_  N5 #5      N4     1   40   39    0     117.077      6.455      0.010      0.050      0.300
 C6   N5 #5      C1_    2   40    1    0     124.926      6.053      0.035      0.160      0.300
 C1_  N5 #5      C6     1   40    2    0     124.926      6.053      0.010      0.047      0.300
 N5   C6 #6      C7    40    2    2    0     112.671    -14.159      0.035     -0.485      0.390
 C7   C6 #6      N5     2    2   40    0     112.671    -14.159      0.021     -0.211      0.289
 N5   C6 #6      H6    40    2    5    0     119.080      6.758      0.035      0.275      0.463
 H6   C6 #6      N5     5    2   40    0     119.080      6.758      0.001      0.001      0.070
 C7   C6 #6      H6     2    2    5    0     128.238      7.234      0.021      0.077      0.207
 H6   C6 #6      C7     5    2    2    0     128.238      7.234      0.001      0.003      0.157
 C6   C7 #7      C8     2    2   63    2     106.406    -11.871      0.021     -0.184      0.300
 C8   C7 #7      C6    63    2    2    2     106.406    -11.871      0.015     -0.130      0.300
 C6   C7 #7      C9     2    2    4    2     126.074      5.021      0.021      0.078      0.300
 C9   C7 #7      C6     4    2    2    2     126.074      5.021     -0.005     -0.020      0.300
 C8   C7 #7      C9    63    2    4    3     127.470      5.028      0.015      0.055      0.300
 C9   C7 #7      C8     4    2   63    3     127.470      5.028     -0.005     -0.020      0.300
 N1   C8 #8      N4    66   63   39    0     111.611      0.746     -0.003     -0.003      0.525
 N4   C8 #8      N1    39   63   66    0     111.611      0.746      0.005      0.004      0.436
 N1   C8 #8      C7    66   63    2    1     142.741     10.358     -0.003     -0.027      0.300
 C7   C8 #8      N1     2   63   66    1     142.741     10.358      0.015      0.114      0.300
 N4   C8 #8      C7    39   63    2    1     105.643    -12.221      0.005     -0.047      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     109.722     -1.057      0.010     -0.008      0.300
 O1_  C1_ #11    N5     6    1   40    0     109.722     -1.057      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     107.731     -0.402      0.035     -0.006      0.173
 O1_  C1_ #11    C2_    6    1    1    0     107.731     -0.402      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     105.977     -2.600      0.020     -0.058      0.436
 H1_  C1_ #11    O1_    5    1    6    0     105.977     -2.600      0.004      0.000      0.013
 C1_  C2_ #12    O2_    1    1    6    0     111.715      3.582      0.035      0.055      0.173
 O2_  C2_ #12    C1_    6    1    1    0     111.715      3.582      0.027      0.100      0.417
 C1_  C2_ #12    C3_    1    1    1    0     102.650     -6.958      0.035     -0.127      0.206
 C3_  C2_ #12    C1_    1    1    1    0     102.650     -6.958      0.010     -0.036      0.206
 C1_  C2_ #12    H2_    1    1    5    0     115.156      4.607      0.035      0.093      0.227
 H2_  C2_ #12    C1_    5    1    1    0     115.156      4.607      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     106.815     -1.762      0.027     -0.052      0.436
 H2_  C2_ #12    O2_    5    1    6    0     106.815     -1.762      0.001      0.000      0.013
 C3_  C2_ #12    H2_    1    1    5    0     112.208      1.659      0.010      0.009      0.227
 H2_  C2_ #12    C3_    5    1    1    0     112.208      1.659      0.001      0.000      0.070
 C2_  O2_ #13    H21    1    6   21    0     107.316      0.813      0.027      0.014      0.256
 H21  O2_ #13    C2_   21    6    1    0     107.316      0.813      0.003      0.001      0.143
 C2_  C3_ #14    O3_    1    1    6    0     111.788      3.655      0.010      0.016      0.173
 O3_  C3_ #14    C2_    6    1    1    0     111.788      3.655      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     112.480      4.347      0.007      0.032      0.417
 C4_  C3_ #14    O3_    1    1    6    0     112.480      4.347      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     111.803      1.254      0.015      0.011      0.227
 H3_  C3_ #14    C4_    5    1    1    0     111.803      1.254      0.002      0.000      0.070
 C3_  O3_ #15    H31    1    6   21    0     105.482     -1.021      0.007     -0.005      0.256
 H31  O3_ #15    C3_   21    6    1    0     105.482     -1.021      0.008     -0.003      0.143
 C3_  C4_ #16    C5_    1    1    1    0     113.451      3.843      0.015      0.030      0.206
 C5_  C4_ #16    C3_    1    1    1    0     113.451      3.843      0.021      0.042      0.206
 C3_  C4_ #16    O1_    1    1    6    0     106.629     -1.504      0.015     -0.010      0.173
 O1_  C4_ #16    C3_    6    1    1    0     106.629     -1.504      0.023     -0.037      0.417
 C3_  C4_ #16    H4_    1    1    5    0     110.688      0.139      0.015      0.001      0.227
 H4_  C4_ #16    C3_    5    1    1    0     110.688      0.139      0.004      0.000      0.070
 C5_  C4_ #16    O1_    1    1    6    0     110.276      2.143      0.021      0.020      0.173
 O1_  C4_ #16    C5_    6    1    1    0     110.276      2.143      0.023      0.052      0.417
 C5_  C4_ #16    H4_    1    1    5    0     108.259     -2.290      0.021     -0.028      0.227
 H4_  C4_ #16    C5_    5    1    1    0     108.259     -2.290      0.004     -0.002      0.070
 O1_  C4_ #16    H4_    6    1    5    0     107.375     -1.202      0.023     -0.031      0.436
 H4_  C4_ #16    O1_    5    1    6    0     107.375     -1.202      0.004      0.000      0.013
 C4_  C5_ #17    O5_    1    1    6    0     111.211      3.078      0.021      0.028      0.173
 O5_  C5_ #17    C4_    6    1    1    0     111.211      3.078      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     108.206     -0.371      0.010     -0.004      0.436
 H51_ C5_ #17    O5_    5    1    6    0     108.206     -0.371      0.001      0.000      0.013
 O5_  C5_ #17    H52_   6    1    5    0     107.436     -1.141      0.010     -0.013      0.436
 H52_ C5_ #17    O5_    5    1    6    0     107.436     -1.141      0.002      0.000      0.013
 H51_ C5_ #17    H52_   5    1    5    0     109.272      0.436      0.001      0.000      0.115
 H52_ C5_ #17    H51_   5    1    5    0     109.272      0.436      0.002      0.000      0.115
 C5_  O5_ #18    H5_    1    6   21    0     106.646      0.143      0.010      0.001      0.256
 H5_  O5_ #18    C5_   21    6    1    0     106.646      0.143      0.002      0.000      0.143
 C1_  O1_ #19    C4_    1    6    1    0     108.322      1.396      0.020      0.022      0.309
 C4_  O1_ #19    C1_    1    6    1    0     108.322      1.396      0.023      0.025      0.309

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.7401


 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        -0.617       0.000      0.043
 N1   C2   H2   C3 #3         66 64  5 63         0.665       0.000      0.043
 C3   C2   H2   N1 #1         63 64  5 66        -0.722       0.000      0.043
 C2   C3   N4   H3 #21        64 63 39  5        -0.807       0.000      0.019
 C2   C3   H3   N4 #4         64 63  5 39         1.068       0.000      0.019
 N4   C3   H3   C2 #2         39 63  5 64        -0.947       0.000      0.019
 C3   N4   N5   C8 #8         63 39 40 63         4.153       0.008      0.020
 C3   N4   C8   N5 #5         63 39 63 40        -2.967       0.004      0.020
 N5   N4   C8   C3 #3         40 39 63 63         3.049       0.004      0.020
 N4   N5   C6   C1_ #11       39 40  2  1        34.871      -0.133     -0.005
 N4   N5   C1_  C6 #6         39 40  1  2       -38.899      -0.166     -0.005
 C6   N5   C1_  N4 #4          2 40  1 39        42.997      -0.203     -0.005
 N5   C6   C7   H6 #22        40  2  2  5         0.947       0.000      0.012
 N5   C6   H6   C7 #7         40  2  5  2        -1.000       0.000      0.012
 C7   C6   H6   N5 #5          2  2  5 40         1.113       0.000      0.012
 C6   C7   C8   C9 #9          2  2 63  4         1.960       0.002      0.020
 C6   C7   C9   C8 #8          2  2  4 63        -2.327       0.002      0.020
 C8   C7   C9   C6 #6         63  2  4  2         2.369       0.002      0.020
 N1   C8   N4   C7 #7         66 63 39  2        -0.600       0.000      0.050
 N1   C8   C7   N4 #4         66 63  2 39         0.922       0.001      0.050
 N4   C8   C7   N1 #1         39 63  2 66        -0.580       0.000      0.050

     TOTAL OUT-OF-PLANE STRAIN ENERGY =    -0.4749


 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      -0.881     0.002   0.000   7.000   0.000
 N1   C2 #2      C3 #3      H3       66  64  63   5     0     178.021     0.008   0.000   7.000   0.000
 N1   C8 #8      N4 #4      C3       66  63  39  63     0      -3.115     0.012   0.000   4.000   0.000
 N1   C8 #8      N4 #4      N5       66  63  39  40     0    -179.887     0.000   0.000   4.000   0.000
 N1   C8 #8      C7 #7      C6       66  63   2   2     1    -178.296     0.002   0.000   1.800   0.000
 N1   C8 #8      C7 #7      C9       66  63   2   4     1      -0.766     0.000   0.000   1.800   0.000
 C2   N1 #1      C8 #8      N4       64  66  63  39     0       2.386     0.012   0.000   7.000   0.000
 C2   N1 #1      C8 #8      C7       64  66  63   2     0    -178.606     0.004   0.000   7.000   0.000
 C2   C3 #3      N4 #4      N5       64  63  39  40     0     177.894     0.005   0.000   4.000   0.000
 C2   C3 #3      N4 #4      C8       64  63  39  63     0       2.292     0.006   0.000   4.000   0.000
 C3   C2 #2      N1 #1      C8       63  64  66  63     0      -0.908     0.002   0.000   7.000   0.000
 C3   N4 #4      N5 #5      C6       63  39  40   2     0    -177.303     0.000   0.000   0.000   0.000
 C3   N4 #4      N5 #5      C1_      63  39  40   1     0      42.646     0.000   0.000   0.000   0.000
 C3   N4 #4      C8 #8      C7       63  39  63   2     0     177.509     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       2.326     0.006   0.000   3.700   0.000
 N4   N5 #5      C6 #6      H6       39  40   2   5     0    -176.590     0.013   0.000   3.700   0.000
 N4   N5 #5      C1_ #11    C2_      39  40   1   1     0      64.213     0.003   0.000   0.000   0.250
 N4   N5 #5      C1_ #11    O1_      39  40   1   6     0    -174.628     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       0.747     0.000   0.000   1.800   0.000
 N4   C8 #8      C7 #7      C9       39  63   2   4     1     178.277     0.002   0.000   1.800   0.000
 N5   N4 #4      C3 #3      H3       40  39  63   5     0      -1.132     0.002   0.000   4.000   0.000
 N5   N4 #4      C8 #8      C7       40  39  63   2     0       0.737     0.001   0.000   4.000   0.000
 N5   C6 #6      C7 #7      C8       40   2   2  63     0      -1.980     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     100.584     0.229   0.000   0.000   0.300
 N5   C1_ #11    C2_ #12    H2_      40   1   1   5     0     -21.650     0.214   0.000   0.000   0.300
 N5   C1_ #11    O1_ #19    C4_      40   1   6   1     0    -124.773     0.197   0.000   0.000   0.200
 C6   N5 #5      N4 #4      C8        2  40  39  63     0      -1.822     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      55.359     0.004   0.000   0.000   0.250
 C6   N5 #5      C1_ #11    H1_       2  40   1   5     0     170.852     0.014   0.000   0.000   0.250
 C7   C6 #6      N5 #5      C1_       2   2  40   1     0     138.113     1.649   0.000   3.700   0.000
 C8   N1 #1      C2 #2      H2       63  66  64   5     0     178.375     0.006   0.000   7.000   0.000
 C8   N4 #4      C3 #3      H3       63  39  63   5     0    -176.734     0.013   0.000   4.000   0.000
 C8   N4 #4      N5 #5      C1_      63  39  40   1     0    -141.873     0.000   0.000   0.000   0.000
 C8   C7 #7      C6 #6      H6       63   2   2   5     0     176.814     0.037   0.000  12.000   0.000
 C9   C7 #7      C6 #6      H6        4   2   2   5     0      -0.761     0.002   0.000  12.000   0.000
 C1_  N5 #5      C6 #6      H6        1  40   2   5     0     -40.803     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     153.465     0.510  -0.688   1.757   0.477
 C1_  C2_ #12    C3_ #14    C4_       1   1   1   1     5      33.056     0.443   0.144  -0.547   1.126
 C1_  C2_ #12    C3_ #14    H3_       1   1   1   5     0     -85.696    -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     145.109     0.659  -0.681   0.755   0.755
 C1_  O1_ #19    C4_ #16    H4_       1   6   1   5     0     -97.144     0.953   0.571   0.319   0.570
 C2_  C1_ #11    O1_ #19    C4_       1   1   6   1     5       0.296    -0.596   0.000   0.243  -0.596
 C2_  C3_ #14    O3_ #15    H31       1   1   6  21     0     -29.339     0.187   0.000   0.270   0.237
 C2_  C3_ #14    C4_ #16    C5_       1   1   1   1     0    -156.110     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      81.960    -0.175   0.639  -0.630   0.264
 O2_  C2_ #12    C1_ #11    O1_       6   1   1   6     0      94.024     2.161   0.408   1.397   0.961
 O2_  C2_ #12    C1_ #11    H1_       6   1   1   5     0     -21.049    -0.291  -0.654   1.072   0.279
 O2_  C2_ #12    C3_ #14    O3_       6   1   1   6     0      35.248     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     156.087     0.244  -0.654   1.072   0.279
 C3_  C2_ #12    C1_ #11    O1_       1   1   1   6     5     -21.667     0.038   0.000   0.000   0.054
 C3_  C2_ #12    C1_ #11    H1_       1   1   1   5     0    -136.740     0.007   0.639  -0.630   0.264
 C3_  C2_ #12    O2_ #13    H21       1   1   6  21     0    -171.879     0.016   0.000   0.270   0.237
 C3_  C4_ #16    C5_ #17    O5_       1   1   1   6     0      55.081     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     174.002     0.001   0.639  -0.630   0.264
 O3_  C3_ #14    C2_ #12    H2_       6   1   1   5     0     -82.327     0.767  -0.654   1.072   0.279
 O3_  C3_ #14    C4_ #16    C5_       6   1   1   1     0      83.965     1.522  -0.688   1.757   0.477
 O3_  C3_ #14    C4_ #16    O1_       6   1   1   6     0    -154.448     0.649   0.408   1.397   0.961
 O3_  C3_ #14    C4_ #16    H4_       6   1   1   5     0     -37.965    -0.096  -0.654   1.072   0.279
 C4_  C3_ #14    C2_ #12    H2_       1   1   1   5     0     157.264     0.014   0.639  -0.630   0.264
 C4_  C3_ #14    O3_ #15    H31       1   1   6  21     0      84.756     0.354   0.000   0.270   0.237
 C4_  C5_ #17    O5_ #18    H5_       1   1   6  21     0     177.677     0.001   0.000   0.270   0.237
 C4_  O1_ #19    C1_ #11    H1_       1   6   1   5     0     117.991     0.969   0.571   0.319   0.570
 C5_  C4_ #16    C3_ #14    H3_       1   1   1   5     0     -38.713     0.396   0.639  -0.630   0.264
 O5_  C5_ #17    C4_ #16    O1_       6   1   1   6     0     -64.445     1.442   0.408   1.397   0.961
 O5_  C5_ #17    C4_ #16    H4_       6   1   1   5     0     178.354     0.001  -0.654   1.072   0.279
 O1_  C1_ #11    C2_ #12    H2_       6   1   1   5     0    -143.901     0.493  -0.654   1.072   0.279
 O1_  C4_ #16    C3_ #14    H3_       6   1   1   5     0      82.874     0.777  -0.654   1.072   0.279
 O1_  C4_ #16    C5_ #17    H51_      6   1   1   5     0     175.296     0.010  -0.654   1.072   0.279
 O1_  C4_ #16    C5_ #17    H52_      6   1   1   5     0      54.477     0.199  -0.654   1.072   0.279
 H2   C2 #2      C3 #3      H3        5  64  63   5     0      -1.201     0.003   0.000   7.000   0.000
 H1_  C1_ #11    C2_ #12    H2_       5   1   1   5     0     101.026    -0.978   0.284  -1.386   0.314
 H2_  C2_ #12    O2_ #13    H21       5   1   6  21     0     -50.894     0.339   0.596  -0.276   0.346
 H2_  C2_ #12    C3_ #14    H3_       5   1   1   5     0      38.512    -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    -160.643    -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     -62.725    -0.886   0.284  -1.386   0.314
 H51_ C5_ #17    O5_ #18    H5_       5   1   6  21     0     -60.659     0.234   0.596  -0.276   0.346
 H52_ C5_ #17    O5_ #18    H5_       5   1   6  21     0      57.211     0.266   0.596  -0.276   0.346

   TOTAL TORSION STRAIN ENERGY =    17.2745


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

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    72.818     9.796    39.436   -29.640    60.588     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   24.437  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       3.064    0.708    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   -0.147    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   43.003  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    1.053   -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  -37.460  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    1.306   -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   10.014  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    0.603   -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     3.354   -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    0.529    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    0.047   -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  -10.647  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   -0.185    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     2.687    0.465    0.838   -0.373    0.000  3.599  0.028 
 H3_ #26    O5_ #18     2.512    0.498    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    0.444   -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     3.267   -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>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


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

 New Subject Molecule:
                                                                       9832115501

 
 
 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>  # 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>  # 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>  # 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>  # 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>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)    144.89777
 
 Bond Stretching          2.63623
 Angle Bending           45.95868
 Out-of-Plane Bending    -0.02967
 Stretch-Bend            -1.34535
 Bond Torsion
     Rotatable Bonds      2.74417
     Ring Bonds          10.22003
     Total Torsion       12.96419
 Nonbonded
     vdW Repulsion       38.70598
     vdW Attraction     -29.71877
     Net vdW              8.98722
 Electrostatic           75.72648
 
     RMS gradient =  1.67E-02 Kcal/A
 OPTIMOL>  # anal
 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     0.201     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     0.126     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     0.237     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     0.023     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     0.145     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     0.024     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      1.094    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 =     2.6362


 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     107.144    120.447    -13.303      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     109.508    126.830    -17.322      5.699      0.773
 N1   C2 #2      H2    40    2    5    0     121.079    112.322      8.757      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     131.150    121.004     10.146      1.122      0.535
 N4   C3 #3      H3    39    2    5    1     122.139    115.724      6.415      0.564      0.655
 C3   N4 #4      N5     2   39   65    1     137.749    133.220      4.529      0.392      0.900
 C3   N4 #4      C8     2   39   63    1     109.318    130.275    -20.957      9.470      0.858
 N5   N4 #4      C8    65   39   63    0     112.928    112.087      0.841      0.020      1.284
 N4   N5 #5      C6    39   65   64    0     102.931    101.550      1.381      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     103.413    108.239     -4.826      0.457      0.866
 C6   C7 #7      C9    64   64    4    1     128.237    126.131      2.106      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     107.308    119.261    -11.953      3.773      1.112
 N1   C8 #8      C7    40   63   64    0     145.466    130.865     14.601      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     178.938    180.000     -1.062      0.012      0.473
 N1   C1_ #11    C2_   40    1    1    0     111.780    108.678      3.102      0.233      1.130
 N1   C1_ #11    O1_   40    1    6    0     110.480    110.779     -0.299      0.003      1.371
 N1   C1_ #11    H1_   40    1    5    0     109.788    109.870     -0.082      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     110.996    110.549      0.447      0.003      0.636
 O1_  C1_ #11    H1_    6    1    5    0     106.987    108.577     -1.590      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     101.146    109.608     -8.462      1.415      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      3.353      0.239      0.992
 O2_  C2_ #12    H2_    6    1    5    0     108.181    108.577     -0.396      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     107.681    108.133     -0.452      0.004      0.992
 C2_  C3_ #14    C4_    1    1    1    0     102.271    109.608     -7.337      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     110.904    108.133      2.771      0.164      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     114.754    110.549      4.205      0.239      0.636
 C3_  O3_ #15    H31    1    6   21    0     107.880    106.503      1.377      0.033      0.793
 C3_  C4_ #16    C5_    1    1    1    0     112.955    109.608      3.347      0.204      0.851
 C3_  C4_ #16    O1_    1    1    6    0     107.066    108.133     -1.067      0.025      0.992
 C3_  C4_ #16    H4_    1    1    5    0     112.250    110.549      1.701      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     110.123    110.549     -0.426      0.003      0.636
 O1_  C4_ #16    H4_    6    1    5    0     106.709    108.577     -1.868      0.061      0.781
 C4_  C5_ #17    O5_    1    1    6    0     109.529    108.133      1.396      0.042      0.992
 C4_  C5_ #17    H51_   1    1    5    0     111.879    110.549      1.330      0.024      0.636
 C4_  C5_ #17    H52_   1    1    5    0     111.159    110.549      0.610      0.005      0.636
 O5_  C5_ #17    H51_   6    1    5    0     107.159    108.577     -1.418      0.035      0.781
 O5_  C5_ #17    H52_   6    1    5    0     108.124    108.577     -0.453      0.004      0.781
 H51_ C5_ #17    H52_   5    1    5    0     108.841    108.836      0.005      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     108.179    106.926      1.253      0.041      1.197

     TOTAL ANGLE STRAIN ENERGY =    45.9587


 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     107.144    -13.303      0.033     -0.327      0.300
 C8   N1 #1      C2    63   40    2    0     107.144    -13.303      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     109.508    -17.322      0.033     -0.554      0.390
 C3   C2 #2      N1     2    2   40    0     109.508    -17.322      0.016     -0.198      0.289
 N1   C2 #2      H2    40    2    5    0     121.079      8.757      0.033      0.332      0.463
 H2   C2 #2      N1     5    2   40    0     121.079      8.757     -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     -0.202      0.300
 C2   C3 #3      H3     2    2    5    0     131.150     10.146      0.016      0.083      0.207
 H3   C3 #3      C2     5    2    2    0     131.150     10.146     -0.008     -0.034      0.157
 N4   C3 #3      H3    39    2    5    2     122.139      6.415      0.017      0.083      0.300
 H3   C3 #3      N4     5    2   39    2     122.139      6.415     -0.008     -0.014      0.100
 C3   N4 #4      N5     2   39   65    1     137.749      4.529      0.017      0.059      0.300
 N5   N4 #4      C3    65   39    2    1     137.749      4.529      0.005      0.016      0.300
 C3   N4 #4      C8     2   39   63    1     109.318    -20.957      0.017     -0.271      0.300
 C8   N4 #4      C3    63   39    2    1     109.318    -20.957      0.018     -0.279      0.300
 N5   N4 #4      C8    65   39   63    0     112.928      0.841      0.005      0.005      0.506
 C8   N4 #4      N5    63   39   65    0     112.928      0.841      0.018      0.028      0.741
 N4   N5 #5      C6    39   65   64    0     102.931      1.381      0.005      0.009      0.528
 C6   N5 #5      N4    64   65   39    0     102.931      1.381      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     103.413     -4.826     -0.001      0.000      0.030
 C8   C7 #7      C6    63   64   64    0     103.413     -4.826     -0.013      0.032      0.206
 C6   C7 #7      C9    64   64    4    1     128.237      2.106     -0.001     -0.001      0.300
 C9   C7 #7      C6     4   64   64    1     128.237      2.106     -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     107.308    -11.953      0.021     -0.187      0.300
 N4   C8 #8      N1    39   63   40    0     107.308    -11.953      0.018     -0.159      0.300
 N1   C8 #8      C7    40   63   64    0     145.466     14.601      0.021      0.229      0.300
 C7   C8 #8      N1    64   63   40    0     145.466     14.601     -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     111.780      3.102      0.008      0.018      0.300
 C2_  C1_ #11    N1     1    1   40    0     111.780      3.102      0.031      0.073      0.300
 N1   C1_ #11    O1_   40    1    6    0     110.480     -0.299      0.008     -0.002      0.300
 O1_  C1_ #11    N1     6    1   40    0     110.480     -0.299      0.026     -0.006      0.300
 N1   C1_ #11    H1_   40    1    5    0     109.788     -0.082      0.008     -0.001      0.335
 H1_  C1_ #11    N1     5    1   40    0     109.788     -0.082      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     110.996      0.447      0.031      0.008      0.227
 H1_  C1_ #11    C2_    5    1    1    0     110.996      0.447      0.004      0.000      0.070
 O1_  C1_ #11    H1_    6    1    5    0     106.987     -1.590      0.026     -0.046      0.436
 H1_  C1_ #11    O1_    5    1    6    0     106.987     -1.590      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     101.146     -8.462      0.031     -0.137      0.206
 C3_  C2_ #12    C1_    1    1    1    0     101.146     -8.462      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      3.353      0.008      0.028      0.417
 C3_  C2_ #12    O2_    1    1    6    0     111.485      3.353      0.009      0.013      0.173
 O2_  C2_ #12    H2_    6    1    5    0     108.181     -0.396      0.008     -0.004      0.436
 H2_  C2_ #12    O2_    5    1    6    0     108.181     -0.396      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     107.681     -0.452      0.009     -0.002      0.173
 O3_  C3_ #14    C2_    6    1    1    0     107.681     -0.452      0.020     -0.009      0.417
 C2_  C3_ #14    C4_    1    1    1    0     102.271     -7.337      0.009     -0.034      0.206
 C4_  C3_ #14    C2_    1    1    1    0     102.271     -7.337      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     110.904      2.771      0.020      0.058      0.417
 C4_  C3_ #14    O3_    1    1    6    0     110.904      2.771      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     114.754      4.205      0.016      0.038      0.227
 H3_  C3_ #14    C4_    5    1    1    0     114.754      4.205      0.001      0.000      0.070
 C3_  O3_ #15    H31    1    6   21    0     107.880      1.377      0.020      0.018      0.256
 H31  O3_ #15    C3_   21    6    1    0     107.880      1.377      0.003      0.002      0.143
 C3_  C4_ #16    C5_    1    1    1    0     112.955      3.347      0.016      0.027      0.206
 C5_  C4_ #16    C3_    1    1    1    0     112.955      3.347      0.022      0.039      0.206
 C3_  C4_ #16    O1_    1    1    6    0     107.066     -1.067      0.016     -0.007      0.173
 O1_  C4_ #16    C3_    6    1    1    0     107.066     -1.067      0.031     -0.035      0.417
 C3_  C4_ #16    H4_    1    1    5    0     112.250      1.701      0.016      0.015      0.227
 H4_  C4_ #16    C3_    5    1    1    0     112.250      1.701      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     110.123     -0.426      0.022     -0.005      0.227
 H4_  C4_ #16    C5_    5    1    1    0     110.123     -0.426      0.002      0.000      0.070
 O1_  C4_ #16    H4_    6    1    5    0     106.709     -1.868      0.031     -0.064      0.436
 H4_  C4_ #16    O1_    5    1    6    0     106.709     -1.868      0.002      0.000      0.013
 C4_  C5_ #17    O5_    1    1    6    0     109.529      1.396      0.022      0.014      0.173
 O5_  C5_ #17    C4_    6    1    1    0     109.529      1.396      0.008      0.012      0.417
 C4_  C5_ #17    H51_   1    1    5    0     111.879      1.330      0.022      0.017      0.227
 H51_ C5_ #17    C4_    5    1    1    0     111.879      1.330      0.001      0.000      0.070
 C4_  C5_ #17    H52_   1    1    5    0     111.159      0.610      0.022      0.008      0.227
 H52_ C5_ #17    C4_    5    1    1    0     111.159      0.610      0.001      0.000      0.070
 O5_  C5_ #17    H51_   6    1    5    0     107.159     -1.418      0.008     -0.013      0.436
 H51_ C5_ #17    O5_    5    1    6    0     107.159     -1.418      0.001      0.000      0.013
 O5_  C5_ #17    H52_   6    1    5    0     108.124     -0.453      0.008     -0.004      0.436
 H52_ C5_ #17    O5_    5    1    6    0     108.124     -0.453      0.001      0.000      0.013
 H51_ C5_ #17    H52_   5    1    5    0     108.841      0.005      0.001      0.000      0.115
 H52_ C5_ #17    H51_   5    1    5    0     108.841      0.005      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     108.179      1.253      0.026      0.025      0.309
 C4_  O1_ #19    C1_    1    6    1    0     108.179      1.253      0.031      0.030      0.309

     TOTAL STRETCH-BEND STRAIN ENERGY =    -1.3454


 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        -8.862      -0.009     -0.005
 C2   N1   C1_  C8 #8          2 40  1 63        10.817      -0.013     -0.005
 C8   N1   C1_  C2 #2         63 40  1  2       -10.170      -0.011     -0.005
 N1   C2   C3   H2 #20        40  2  2  5        -0.101       0.000      0.012
 N1   C2   H2   C3 #3         40  2  5  2         0.111       0.000      0.012
 C3   C2   H2   N1 #1          2  2  5 40        -0.123       0.000      0.012
 C2   C3   N4   H3 #21         2  2 39  5         0.543       0.000      0.020
 C2   C3   H3   N4 #4          2  2  5 39        -0.690       0.000      0.020
 N4   C3   H3   C2 #2         39  2  5  2         0.614       0.000      0.020
 C3   N4   N5   C8 #8          2 39 65 63        -0.936       0.000      0.020
 C3   N4   C8   N5 #5          2 39 63 65         0.667       0.000      0.020
 N5   N4   C8   C3 #3         65 39 63  2        -0.683       0.000      0.020
 N5   C6   C7   H6 #22        65 64 64  5        -0.141       0.000      0.052
 N5   C6   H6   C7 #7         65 64  5 64         0.147       0.000      0.052
 C7   C6   H6   N5 #5         64 64  5 65        -0.164       0.000      0.052
 C6   C7   C8   C9 #9         64 64 63  4        -0.616       0.000      0.040
 C6   C7   C9   C8 #8         64 64  4 63         0.763       0.001      0.040
 C8   C7   C9   C6 #6         63 64  4 64        -0.764       0.001      0.040
 N1   C8   N4   C7 #7         40 63 39 64        -0.263       0.000      0.050
 N1   C8   C7   N4 #4         40 63 64 39         0.443       0.000      0.050
 N4   C8   C7   N1 #1         39 63 64 40        -0.263       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      -0.845     0.003   0.000  12.000   0.000
 N1   C2 #2      C3 #3      H3       40   2   2   5     0     179.876     0.000   0.000  12.000   0.000
 N1   C8 #8      N4 #4      C3       40  63  39   2     0       0.662     0.001   0.000   4.000   0.000
 N1   C8 #8      N4 #4      N5       40  63  39  65     0     179.938     0.000   0.000   4.000   0.000
 N1   C8 #8      C7 #7      C6       40  63  64  64     0    -179.647     0.000   0.000   7.000   0.000
 N1   C8 #8      C7 #7      C9       40  63  64   4     0       1.138     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     153.734     0.121   0.000   0.000   0.300
 N1   C1_ #11    C2_ #12    H2_      40   1   1   5     0      36.595     0.099   0.000   0.000   0.300
 N1   C1_ #11    O1_ #19    C4_      40   1   6   1     0    -136.306     0.166   0.000   0.000   0.200
 C2   N1 #1      C8 #8      N4        2  40  63  39     0      -1.152     0.001   0.000   3.600   0.000
 C2   N1 #1      C8 #8      C7        2  40  63  64     0     178.385     0.003   0.000   3.600   0.000
 C2   N1 #1      C1_ #11    C2_       2  40   1   1     0     -86.905     0.105   0.000   0.000   0.250
 C2   N1 #1      C1_ #11    O1_       2  40   1   6     0      31.704     0.114   0.000   0.000   0.250
 C2   N1 #1      C1_ #11    H1_       2  40   1   5     0     149.466     0.128   0.000   0.000   0.250
 C2   C3 #3      N4 #4      N5        2   2  39  65     1    -178.889     0.002   0.000   6.000   0.000
 C2   C3 #3      N4 #4      C8        2   2  39  63     1       0.119     0.000   0.000   6.000   0.000
 C3   C2 #2      N1 #1      C8        2   2  40  63     0       1.263     0.002   0.000   3.700   0.000
 C3   C2 #2      N1 #1      C1_       2   2  40   1     0     169.937     0.113   0.000   3.700   0.000
 C3   N4 #4      N5 #5      C6        2  39  65  64     0     178.772     0.002   0.000   4.000   0.000
 C3   N4 #4      C8 #8      C7        2  39  63  64     0    -179.063     0.001   0.000   4.000   0.000
 N4   C3 #3      C2 #2      H2       39   2   2   5     0     179.286     0.002   0.000  12.000   0.000
 N4   N5 #5      C6 #6      C7       39  65  64  64     0       0.138     0.000   0.000   7.000   0.000
 N4   N5 #5      C6 #6      H6       39  65  64   5     0     179.978     0.000   0.000   7.000   0.000
 N4   C8 #8      N1 #1      C1_      39  63  40   1     0    -170.503     0.098   0.000   3.600   0.000
 N4   C8 #8      C7 #7      C6       39  63  64  64     0      -0.111     0.000   0.000   7.000   0.000
 N4   C8 #8      C7 #7      C9       39  63  64   4     0    -179.325     0.001   0.000   7.000   0.000
 N5   N4 #4      C3 #3      H3       65  39   2   5     1       0.470     0.000   0.000   6.000   0.000
 N5   N4 #4      C8 #8      C7       65  39  63  64     0       0.213     0.000   0.000   4.000   0.000
 N5   C6 #6      C7 #7      C8       65  64  64  63     0      -0.017     0.000   0.000   7.000   0.000
 N5   C6 #6      C7 #7      C9       65  64  64   4     0     179.198     0.001   0.000   7.000   0.000
 C6   N5 #5      N4 #4      C8       64  65  39  63     0      -0.212     0.000   0.000   4.000   0.000
 C7   C8 #8      N1 #1      C1_      64  63  40   1     0       9.033     0.089   0.000   3.600   0.000
 C8   N1 #1      C2 #2      H2       63  40   2   5     0    -178.854     0.001   0.000   3.700   0.000
 C8   N1 #1      C1_ #11    C2_      63  40   1   1     0      80.086     0.063   0.000   0.000   0.250
 C8   N1 #1      C1_ #11    O1_      63  40   1   6     0    -161.305     0.055   0.000   0.000   0.250
 C8   N1 #1      C1_ #11    H1_      63  40   1   5     0     -43.543     0.044   0.000   0.000   0.250
 C8   N4 #4      C3 #3      H3       63  39   2   5     1     179.478     0.000   0.000   6.000   0.000
 C8   C7 #7      C6 #6      H6       63  64  64   5     0    -179.838     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     -10.181     0.116   0.000   3.700   0.000
 C1_  C2_ #12    O2_ #13    H21       1   1   6  21     0     -75.049     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     -37.267     0.283   0.144  -0.547   1.126
 C1_  C2_ #12    C3_ #14    H3_       1   1   1   5     0    -161.422     0.010   0.639  -0.630   0.264
 C1_  O1_ #19    C4_ #16    C3_       1   6   1   1     5      -9.806    -0.551   0.000   0.243  -0.596
 C1_  O1_ #19    C4_ #16    C5_       1   6   1   1     0     111.763     1.157  -0.681   0.755   0.755
 C1_  O1_ #19    C4_ #16    H4_       1   6   1   5     0    -130.184     0.818   0.571   0.319   0.570
 C2_  C1_ #11    O1_ #19    C4_       1   1   6   1     5     -14.623    -0.497   0.000   0.243  -0.596
 C2_  C3_ #14    O3_ #15    H31       1   1   6  21     0    -178.399     0.001   0.000   0.270   0.237
 C2_  C3_ #14    C4_ #16    C5_       1   1   1   1     0     -87.689     0.879   0.103   0.681   0.332
 C2_  C3_ #14    C4_ #16    O1_       1   1   1   6     5      30.296     0.027   0.000   0.000   0.054
 C2_  C3_ #14    C4_ #16    H4_       1   1   1   5     0     147.075     0.017   0.639  -0.630   0.264
 O2_  C2_ #12    C1_ #11    O1_       6   1   1   6     0     152.908     0.720   0.408   1.397   0.961
 O2_  C2_ #12    C1_ #11    H1_       6   1   1   5     0      36.709    -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    -159.460     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      32.878     0.023   0.000   0.000   0.054
 C3_  C2_ #12    C1_ #11    H1_       1   1   1   5     0     -83.321    -0.178   0.639  -0.630   0.264
 C3_  C2_ #12    O2_ #13    H21       1   1   6  21     0      39.046     0.172   0.000   0.270   0.237
 C3_  C4_ #16    C5_ #17    O5_       1   1   1   6     0    -179.896     0.000  -0.688   1.757   0.477
 C3_  C4_ #16    C5_ #17    H51_      1   1   1   5     0      61.434    -0.013   0.639  -0.630   0.264
 C3_  C4_ #16    C5_ #17    H52_      1   1   1   5     0     -60.476     0.000   0.639  -0.630   0.264
 O3_  C3_ #14    C2_ #12    H2_       6   1   1   5     0    -162.838     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     -84.273     1.946   0.408   1.397   0.961
 O3_  C3_ #14    C4_ #16    H4_       6   1   1   5     0      32.506    -0.172  -0.654   1.072   0.279
 C4_  C3_ #14    C2_ #12    H2_       1   1   1   5     0      80.252    -0.171   0.639  -0.630   0.264
 C4_  C3_ #14    O3_ #15    H31       1   1   6  21     0     -67.265     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     104.225     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      62.299     1.397   0.408   1.397   0.961
 O5_  C5_ #17    C4_ #16    H4_       6   1   1   5     0     -53.516     0.180  -0.654   1.072   0.279
 O1_  C1_ #11    C2_ #12    H2_       6   1   1   5     0     -84.261     0.800  -0.654   1.072   0.279
 O1_  C4_ #16    C3_ #14    H3_       6   1   1   5     0     153.575     0.292  -0.654   1.072   0.279
 O1_  C4_ #16    C5_ #17    H51_      6   1   1   5     0     -56.371     0.238  -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       0.006     0.000   0.000  12.000   0.000
 H1_  C1_ #11    C2_ #12    H2_       5   1   1   5     0     159.539    -0.079   0.284  -1.386   0.314
 H2_  C2_ #12    O2_ #13    H21       5   1   6  21     0     160.642     0.068   0.596  -0.276   0.346
 H2_  C2_ #12    C3_ #14    H3_       5   1   1   5     0     -43.902    -0.370   0.284  -1.386   0.314
 H3_  C3_ #14    O3_ #15    H31       5   1   6  21     0      58.978     0.249   0.596  -0.276   0.346
 H3_  C3_ #14    C4_ #16    H4_       5   1   1   5     0     -89.647    -1.089   0.284  -1.386   0.314
 H4_  C4_ #16    C5_ #17    H51_      5   1   1   5     0    -172.186    -0.011   0.284  -1.386   0.314
 H4_  C4_ #16    C5_ #17    H52_      5   1   1   5     0      65.903    -0.948   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    -165.393     0.040   0.596  -0.276   0.346

   TOTAL TORSION STRAIN ENERGY =    12.9642


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

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    87.458     8.987    38.706   -29.719    75.726     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   27.913  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   32.324  4.053  0.067 
 C1_ #11    N9 #10      4.083   -0.065    0.041   -0.106  -29.056  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   12.546  4.053  0.067 
 C2_ #12    N9 #10      4.347   -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       3.274    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    2.219   -0.996   42.453  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  -12.844  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    1.228   -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    0.603   -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    0.022    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  -31.536  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>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


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

 New Subject Molecule:
                                                                       9832115501

 
 
 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>  # 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>  # 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>  # 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>  # 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>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     -2.24767
 
 Bond Stretching          2.93010
 Angle Bending            5.12145
 Out-of-Plane Bending    -0.95498
 Stretch-Bend             0.51968
 Bond Torsion
     Rotatable Bonds      5.56805
     Ring Bonds           0.00000
     Total Torsion        5.56805
 Nonbonded
     vdW Repulsion       53.02043
     vdW Attraction     -34.68463
     Net vdW             18.33580
 Electrostatic          -33.76777
 
     RMS gradient =  1.35E-02 Kcal/A
 OPTIMOL>  # anal
 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     0.212     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     0.110     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     0.001     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     0.432     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     0.197     4.258
 C8 #13     C10 #15        1    1     0      1.532    1.508    0.024     0.175     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     0.001     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     0.003    12.950
 O3 #17     H4 #22         6   24     0      0.980    0.981   -0.001     0.000     7.403

      TOTAL BOND STRAIN ENERGY =     2.9301


 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     125.038    127.152     -2.114      0.090      0.907
 O1   C1 #2      H3     7    3    5    0     122.789    123.439     -0.650      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     122.459    119.600      2.859      0.144      0.821
 C1   N1 #3      H7     3   10   28    0     119.346    120.277     -0.931      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     112.166    109.960      2.206      0.110      1.050
 N1   C2 #4      H8    10    1    5    0     109.179    107.646      1.533      0.038      0.740
 C3   C2 #4      C4     3    1    1    0     109.615    107.517      2.098      0.074      0.777
 C3   C2 #4      H8     3    1    5    0     108.098    108.385     -0.287      0.001      0.650
 C4   C2 #4      H8     1    1    5    0     110.482    110.549     -0.067      0.000      0.636
 C2   C3 #5      O2     1    3    7    0     122.204    124.410     -2.206      0.102      0.938
 C2   C3 #5      N2     1    3   10    0     114.725    112.735      1.990      0.084      0.984
 O2   C3 #5      N2     7    3   10    0     123.055    127.152     -4.097      0.343      0.907
 C2   C4 #7      C5     1    1    1    0     112.402    109.608      2.794      0.143      0.851
 C2   C4 #7      H1     1    1    5    0     108.911    110.549     -1.638      0.038      0.636
 C2   C4 #7      H11    1    1    5    0     109.382    110.549     -1.167      0.019      0.636
 C5   C4 #7      H1     1    1    5    0     109.725    110.549     -0.824      0.010      0.636
 C5   C4 #7      H11    1    1    5    0     109.799    110.549     -0.750      0.008      0.636
 H1   C4 #7      H11    5    1    5    0     106.441    108.836     -2.395      0.066      0.516
 C4   C5 #8      S1     1    1   15    0     111.591    107.397      4.194      0.278      0.743
 C4   C5 #8      H12    1    1    5    0     110.223    110.549     -0.326      0.001      0.636
 C4   C5 #8      H15    1    1    5    0     111.450    110.549      0.901      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     109.286    109.609     -0.323      0.001      0.576
 H12  C5 #8      H15    5    1    5    0     107.586    108.836     -1.250      0.018      0.516
 C5   S1 #9      C6     1   15    1    0      99.719     97.335      2.384      0.203      1.654
 S1   C6 #10     H13   15    1    5    0     110.894    109.609      1.285      0.021      0.576
 S1   C6 #10     H17   15    1    5    0     108.968    109.609     -0.641      0.005      0.576
 S1   C6 #10     H18   15    1    5    0     110.522    109.609      0.913      0.010      0.576
 H13  C6 #10     H17    5    1    5    0     108.184    108.836     -0.652      0.005      0.516
 H13  C6 #10     H18    5    1    5    0     109.822    108.836      0.986      0.011      0.516
 H17  C6 #10     H18    5    1    5    0     108.378    108.836     -0.458      0.002      0.516
 C3   N2 #11     C7     3   10    1    0     120.816    119.600      1.216      0.026      0.821
 C3   N2 #11     H10    3   10   28    0     117.282    120.277     -2.995      0.115      0.575
 C7   N2 #11     H10    1   10   28    0     115.621    120.066     -4.445      0.246      0.552
 N2   C7 #12     C8    10    1    1    0     110.895    109.960      0.935      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     109.034    107.646      1.388      0.031      0.740
 C8   C7 #12     C11    1    1    3    0     111.263    107.517      3.746      0.233      0.777
 C8   C7 #12     H9     1    1    5    0     111.150    110.549      0.601      0.005      0.636
 C11  C7 #12     H9     3    1    5    0     108.915    108.385      0.530      0.004      0.650
 C7   C8 #13     C9     1    1    1    0     111.086    109.608      1.478      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     109.239    110.549     -1.310      0.024      0.636
 C9   C8 #13     C10    1    1    1    0     108.876    109.608     -0.732      0.010      0.851
 C9   C8 #13     H2     1    1    5    0     107.805    110.549     -2.744      0.107      0.636
 C10  C8 #13     H2     1    1    5    0     107.768    110.549     -2.781      0.110      0.636
 C8   C9 #14     H5     1    1    5    0     110.794    110.549      0.245      0.001      0.636
 C8   C9 #14     H6     1    1    5    0     111.418    110.549      0.869      0.010      0.636
 C8   C9 #14     H16    1    1    5    0     111.162    110.549      0.613      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     107.975    108.836     -0.861      0.008      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     111.379    110.549      0.830      0.010      0.636
 C8   C10 #15    H19    1    1    5    0     110.807    110.549      0.258      0.001      0.636
 C8   C10 #15    H20    1    1    5    0     111.241    110.549      0.692      0.007      0.636
 H14  C10 #15    H19    5    1    5    0     107.017    108.836     -1.819      0.038      0.516
 H14  C10 #15    H20    5    1    5    0     108.276    108.836     -0.560      0.004      0.516
 H19  C10 #15    H20    5    1    5    0     107.951    108.836     -0.885      0.009      0.516
 C7   C11 #16    O3     1    3    6    0     113.598    109.716      3.882      0.335      1.043
 C7   C11 #16    O4     1    3    7    0     125.718    124.410      1.308      0.035      0.938
 O3   C11 #16    O4     6    3    7    0     120.677    124.425     -3.748      0.365      1.155
 C11  O3 #17     H4     3    6   24    0     104.688    111.948     -7.260      0.708      0.583

     TOTAL ANGLE STRAIN ENERGY =     5.1215


 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     125.038     -2.114      0.000     -0.002      0.771
 N1   C1 #2      O1    10    3    7    0     125.038     -2.114     -0.003      0.005      0.353
 O1   C1 #2      H3     7    3    5    0     122.789     -0.650      0.000     -0.001      0.805
 H3   C1 #2      O1     5    3    7    0     122.789     -0.650      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     122.459      2.859     -0.003     -0.007      0.340
 C2   N1 #3      C1     1   10    3    0     122.459      2.859      0.021     -0.003     -0.021
 C1   N1 #3      H7     3   10   28    0     119.346     -0.931     -0.003      0.001      0.137
 H7   N1 #3      C1    28   10    3    0     119.346     -0.931      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     112.166      2.206      0.021      0.040      0.338
 C4   C2 #4      N1     1    1   10    0     112.166      2.206      0.027      0.028      0.187
 N1   C2 #4      H8    10    1    5    0     109.179      1.533      0.021      0.021      0.261
 H8   C2 #4      N1     5    1   10    0     109.179      1.533      0.004      0.001      0.043
 C3   C2 #4      C4     3    1    1    0     109.615      2.098      0.050      0.024      0.092
 C4   C2 #4      C3     1    1    3    0     109.615      2.098      0.027      0.030      0.211
 C3   C2 #4      H8     3    1    5    0     108.098     -0.287      0.050     -0.006      0.157
 H8   C2 #4      C3     5    1    3    0     108.098     -0.287      0.004      0.000      0.115
 C4   C2 #4      H8     1    1    5    0     110.482     -0.067      0.027     -0.001      0.227
 H8   C2 #4      C4     5    1    1    0     110.482     -0.067      0.004      0.000      0.070
 C2   C3 #5      O2     1    3    7    0     122.204     -2.206      0.050     -0.043      0.154
 O2   C3 #5      C2     7    3    1    0     122.204     -2.206      0.008     -0.039      0.856
 C2   C3 #5      N2     1    3   10    0     114.725      1.990      0.050      0.056      0.223
 N2   C3 #5      C2    10    3    1    0     114.725      1.990      0.010      0.037      0.732
 O2   C3 #5      N2     7    3   10    0     123.055     -4.097      0.008     -0.066      0.771
 N2   C3 #5      O2    10    3    7    0     123.055     -4.097      0.010     -0.037      0.353
 C2   C4 #7      C5     1    1    1    0     112.402      2.794      0.027      0.039      0.206
 C5   C4 #7      C2     1    1    1    0     112.402      2.794      0.019      0.028      0.206
 C2   C4 #7      H1     1    1    5    0     108.911     -1.638      0.027     -0.025      0.227
 H1   C4 #7      C2     5    1    1    0     108.911     -1.638      0.003     -0.001      0.070
 C2   C4 #7      H11    1    1    5    0     109.382     -1.167      0.027     -0.018      0.227
 H11  C4 #7      C2     5    1    1    0     109.382     -1.167      0.005     -0.001      0.070
 C5   C4 #7      H1     1    1    5    0     109.725     -0.824      0.019     -0.009      0.227
 H1   C4 #7      C5     5    1    1    0     109.725     -0.824      0.003      0.000      0.070
 C5   C4 #7      H11    1    1    5    0     109.799     -0.750      0.019     -0.008      0.227
 H11  C4 #7      C5     5    1    1    0     109.799     -0.750      0.005     -0.001      0.070
 H1   C4 #7      H11    5    1    5    0     106.441     -2.395      0.003     -0.002      0.115
 H11  C4 #7      H1     5    1    5    0     106.441     -2.395      0.005     -0.004      0.115
 C4   C5 #8      S1     1    1   15    0     111.591      4.194      0.019      0.028      0.139
 S1   C5 #8      C4    15    1    1    0     111.591      4.194      0.022      0.049      0.217
 C4   C5 #8      H12    1    1    5    0     110.223     -0.326      0.019     -0.004      0.227
 H12  C5 #8      C4     5    1    1    0     110.223     -0.326      0.001      0.000      0.070
 C4   C5 #8      H15    1    1    5    0     111.450      0.901      0.019      0.010      0.227
 H15  C5 #8      C4     5    1    1    0     111.450      0.901      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     109.286     -0.323      0.022     -0.004      0.255
 H15  C5 #8      S1     5    1   15    0     109.286     -0.323      0.002      0.000      0.018
 H12  C5 #8      H15    5    1    5    0     107.586     -1.250      0.001      0.000      0.115
 H15  C5 #8      H12    5    1    5    0     107.586     -1.250      0.002     -0.001      0.115
 C5   S1 #9      C6     1   15    1    0      99.719      2.384      0.022      0.016      0.125
 C6   S1 #9      C5     1   15    1    0      99.719      2.384      0.005      0.004      0.125
 S1   C6 #10     H13   15    1    5    0     110.894      1.285      0.005      0.004      0.255
 H13  C6 #10     S1     5    1   15    0     110.894      1.285     -0.001      0.000      0.018
 S1   C6 #10     H17   15    1    5    0     108.968     -0.641      0.005     -0.002      0.255
 H17  C6 #10     S1     5    1   15    0     108.968     -0.641      0.000      0.000      0.018
 S1   C6 #10     H18   15    1    5    0     110.522      0.913      0.005      0.003      0.255
 H18  C6 #10     S1     5    1   15    0     110.522      0.913      0.000      0.000      0.018
 H13  C6 #10     H17    5    1    5    0     108.184     -0.652     -0.001      0.000      0.115
 H17  C6 #10     H13    5    1    5    0     108.184     -0.652      0.000      0.000      0.115
 H13  C6 #10     H18    5    1    5    0     109.822      0.986     -0.001      0.000      0.115
 H18  C6 #10     H13    5    1    5    0     109.822      0.986      0.000      0.000      0.115
 H17  C6 #10     H18    5    1    5    0     108.378     -0.458      0.000      0.000      0.115
 H18  C6 #10     H17    5    1    5    0     108.378     -0.458      0.000      0.000      0.115
 C3   N2 #11     C7     3   10    1    0     120.816      1.216      0.010      0.011      0.340
 C7   N2 #11     C3     1   10    3    0     120.816      1.216      0.033     -0.002     -0.021
 C3   N2 #11     H10    3   10   28    0     117.282     -2.995      0.010     -0.011      0.137
 H10  N2 #11     C3    28   10    3    0     117.282     -2.995     -0.001      0.001      0.066
 C7   N2 #11     H10    1   10   28    0     115.621     -4.445      0.033     -0.057      0.155
 H10  N2 #11     C7    28   10    1    0     115.621     -4.445     -0.001     -0.001     -0.051
 N2   C7 #12     C8    10    1    1    0     110.895      0.935      0.033      0.026      0.338
 C8   C7 #12     N2     1    1   10    0     110.895      0.935      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     109.034      1.388      0.033      0.030      0.261
 H9   C7 #12     N2     5    1   10    0     109.034      1.388      0.003      0.000      0.043
 C8   C7 #12     C11    1    1    3    0     111.263      3.746      0.035      0.070      0.211
 C11  C7 #12     C8     3    1    1    0     111.263      3.746      0.039      0.034      0.092
 C8   C7 #12     H9     1    1    5    0     111.150      0.601      0.035      0.012      0.227
 H9   C7 #12     C8     5    1    1    0     111.150      0.601      0.003      0.000      0.070
 C11  C7 #12     H9     3    1    5    0     108.915      0.530      0.039      0.008      0.157
 H9   C7 #12     C11    5    1    3    0     108.915      0.530      0.003      0.000      0.115
 C7   C8 #13     C9     1    1    1    0     111.086      1.478      0.035      0.027      0.206
 C9   C8 #13     C7     1    1    1    0     111.086      1.478      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     109.239     -1.310      0.035     -0.026      0.227
 H2   C8 #13     C7     5    1    1    0     109.239     -1.310      0.005     -0.001      0.070
 C9   C8 #13     C10    1    1    1    0     108.876     -0.732      0.026     -0.010      0.206
 C10  C8 #13     C9     1    1    1    0     108.876     -0.732      0.024     -0.009      0.206
 C9   C8 #13     H2     1    1    5    0     107.805     -2.744      0.026     -0.041      0.227
 H2   C8 #13     C9     5    1    1    0     107.805     -2.744      0.005     -0.003      0.070
 C10  C8 #13     H2     1    1    5    0     107.768     -2.781      0.024     -0.039      0.227
 H2   C8 #13     C10    5    1    1    0     107.768     -2.781      0.005     -0.003      0.070
 C8   C9 #14     H5     1    1    5    0     110.794      0.245      0.026      0.004      0.227
 H5   C9 #14     C8     5    1    1    0     110.794      0.245      0.002      0.000      0.070
 C8   C9 #14     H6     1    1    5    0     111.418      0.869      0.026      0.013      0.227
 H6   C9 #14     C8     5    1    1    0     111.418      0.869      0.002      0.000      0.070
 C8   C9 #14     H16    1    1    5    0     111.162      0.613      0.026      0.009      0.227
 H16  C9 #14     C8     5    1    1    0     111.162      0.613      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     107.975     -0.861      0.002     -0.001      0.115
 H16  C9 #14     H5     5    1    5    0     107.975     -0.861      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     111.379      0.830      0.024      0.012      0.227
 H14  C10 #15    C8     5    1    1    0     111.379      0.830      0.001      0.000      0.070
 C8   C10 #15    H19    1    1    5    0     110.807      0.258      0.024      0.004      0.227
 H19  C10 #15    C8     5    1    1    0     110.807      0.258      0.003      0.000      0.070
 C8   C10 #15    H20    1    1    5    0     111.241      0.692      0.024      0.010      0.227
 H20  C10 #15    C8     5    1    1    0     111.241      0.692      0.002      0.000      0.070
 H14  C10 #15    H19    5    1    5    0     107.017     -1.819      0.001     -0.001      0.115
 H19  C10 #15    H14    5    1    5    0     107.017     -1.819      0.003     -0.001      0.115
 H14  C10 #15    H20    5    1    5    0     108.276     -0.560      0.001      0.000      0.115
 H20  C10 #15    H14    5    1    5    0     108.276     -0.560      0.002      0.000      0.115
 H19  C10 #15    H20    5    1    5    0     107.951     -0.885      0.003     -0.001      0.115
 H20  C10 #15    H19    5    1    5    0     107.951     -0.885      0.002     -0.001      0.115
 C7   C11 #16    O3     1    3    6    0     113.598      3.882      0.039      0.130      0.338
 O3   C11 #16    C7     6    3    1    0     113.598      3.882     -0.008     -0.061      0.732
 C7   C11 #16    O4     1    3    7    0     125.718      1.308      0.039      0.020      0.154
 O4   C11 #16    C7     7    3    1    0     125.718      1.308      0.002      0.005      0.856
 O3   C11 #16    O4     6    3    7    0     120.677     -3.748     -0.008      0.039      0.494
 O4   C11 #16    O3     7    3    6    0     120.677     -3.748      0.002     -0.009      0.578
 C11  O3 #17     H4     3    6   24    0     104.688     -7.260     -0.008      0.033      0.215
 H4   O3 #17     C11   24    6    3    0     104.688     -7.260     -0.001      0.001      0.064

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.5197


 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        -0.485       0.001      0.102
 O1   C1   H3   N1 #3          7  3  5 10         0.472       0.000      0.102
 N1   C1   H3   O1 #1         10  3  5  7        -0.429       0.000      0.102
 C1   N1   C2   H7 #25         3 10  1 28        11.508      -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         1.261       0.004      0.129
 C2   C3   N2   O2 #6          1  3 10  7        -1.175       0.004      0.129
 O2   C3   N2   C2 #4          7  3 10  1         1.273       0.005      0.129
 C3   N2   C7   H10 #28        3 10  1 28        25.569      -0.287     -0.020
 C3   N2   H10  C7 #12         3 10 28  1       -24.649      -0.266     -0.020
 C7   N2   H10  C3 #5          1 10 28  3        24.273      -0.258     -0.020
 C7   C11  O3   O4 #18         1  3  6  7        -0.775       0.002      0.141
 C7   C11  O4   O3 #17         1  3  7  6         0.875       0.002      0.141
 O3   C11  O4   C7 #12         6  3  7  1        -0.826       0.002      0.141

     TOTAL OUT-OF-PLANE STRAIN ENERGY =    -0.9550


 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      -5.343    -0.408  -0.319   6.294  -0.147
 O1   C1 #2      N1 #3      H7        7   3  10  28     0    -172.113     0.081   1.435   4.975  -0.454
 C1   N1 #3      C2 #4      C3        3  10   1   3     0    -139.741     0.440   3.100  -2.529   1.494
 C1   N1 #3      C2 #4      C4        3  10   1   1     0      99.913     0.957  -1.027   0.694   0.948
 C1   N1 #3      C2 #4      H8        3  10   1   5     0     -22.890    -1.796  -2.099   1.363   0.021
 N1   C2 #4      C3 #5      O2       10   1   3   7     0     -20.905     2.244   0.338   2.772   2.145
 N1   C2 #4      C3 #5      N2       10   1   3  10     0     160.483     0.445   0.548   0.000   1.795
 N1   C2 #4      C4 #7      C5       10   1   1   1     0     -68.167     0.014   0.000   0.000   0.300
 N1   C2 #4      C4 #7      H1       10   1   1   5     0     170.024     0.028   0.000   0.000   0.427
 N1   C2 #4      C4 #7      H11      10   1   1   5     0      54.069     0.010   0.000   0.000   0.427
 C2   N1 #3      C1 #2      H3        1  10   3   5     0     175.180     0.072  -0.183   6.314   1.753
 C2   C3 #5      N2 #11     C7        1   3  10   1     0     168.769     0.282   0.647   6.159   0.507
 C2   C3 #5      N2 #11     H10       1   3  10  28     0      17.822     1.327  -0.294   5.805   1.342
 C2   C4 #7      C5 #8      S1        1   1   1  15     0    -178.188     0.001  -0.714   0.698   0.000
 C2   C4 #7      C5 #8      H12       1   1   1   5     0      63.685    -0.043   0.639  -0.630   0.264
 C2   C4 #7      C5 #8      H15       1   1   1   5     0     -55.701     0.073   0.639  -0.630   0.264
 C3   C2 #4      N1 #3      H7        3   1  10  28     0      27.328     0.363   0.079   0.280   0.402
 C3   C2 #4      C4 #7      C5        3   1   1   1     0     172.918     0.003   0.066  -0.156   0.143
 C3   C2 #4      C4 #7      H1        3   1   1   5     0      51.109    -0.173  -0.256   0.058   0.000
 C3   C2 #4      C4 #7      H11       3   1   1   5     0     -64.846    -0.135  -0.256   0.058   0.000
 C3   N2 #11     C7 #12     C8        3  10   1   1     0     149.610     0.591  -1.027   0.694   0.948
 C3   N2 #11     C7 #12     C11       3  10   1   3     0     -89.877    -0.233   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     101.053     0.719   0.825   0.139   0.325
 O2   C3 #5      C2 #4      H8        7   3   1   5     0    -138.465    -0.294   0.659  -1.407   0.308
 O2   C3 #5      N2 #11     C7        7   3  10   1     0      -9.830    -0.271  -0.319   6.294  -0.147
 O2   C3 #5      N2 #11     H10       7   3  10  28     0    -160.777     0.474   1.435   4.975  -0.454
 C4   C2 #4      N1 #3      H7        1   1  10  28     0     -93.018     0.071   0.552  -0.380   0.326
 C4   C2 #4      C3 #5      N2        1   1   3  10     0     -77.559     0.770  -0.927   1.112   1.388
 C4   C5 #8      S1 #9      C6        1   1  15   1     0      76.210    -0.420  -1.047   0.170   0.398
 C5   C4 #7      C2 #4      H8        1   1   1   5     0      53.896     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      55.387     0.746   1.143  -0.231   0.447
 S1   C5 #8      C4 #7      H1       15   1   1   5     0     -56.843     0.434   1.142  -0.644   0.367
 S1   C5 #8      C4 #7      H11      15   1   1   5     0      59.813     0.377   1.142  -0.644   0.367
 C6   S1 #9      C5 #8      H12       1  15   1   5     0    -163.457     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      42.924    -0.019  -0.412   0.693   0.087
 N2   C7 #12     C8 #13     C9       10   1   1   1     0     -58.601     0.000   0.000   0.000   0.300
 N2   C7 #12     C8 #13     C10      10   1   1   1     0     179.462     0.000   0.000   0.000   0.300
 N2   C7 #12     C8 #13     H2       10   1   1   5     0      60.194     0.000   0.000   0.000   0.427
 N2   C7 #12     C11 #16    O3       10   1   3   6     0     146.347     0.301   0.000   0.400   0.300
 N2   C7 #12     C11 #16    O4       10   1   3   7     0     -34.608     2.019   0.338   2.772   2.145
 C7   C8 #13     C9 #14     H5        1   1   1   5     0    -178.738     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     -58.674     0.026   0.639  -0.630   0.264
 C7   C8 #13     C10 #15    H14       1   1   1   5     0     -64.625    -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      56.269     0.064   0.639  -0.630   0.264
 C7   C11 #16    O3 #17     H4        1   3   6  24     0    -178.161     0.004  -1.166   5.078  -0.545
 C8   C7 #12     N2 #11     H10       1   1  10  28     0     -58.988     0.139   0.552  -0.380   0.326
 C8   C7 #12     C11 #16    O3        1   1   3   6     0     -93.382    -0.268  -0.117  -0.333   0.202
 C8   C7 #12     C11 #16    O4        1   1   3   7     0      85.663     0.708   0.825   0.139   0.325
 C9   C8 #13     C7 #12     C11       1   1   1   3     0    -175.566     0.001   0.066  -0.156   0.143
 C9   C8 #13     C7 #12     H9        1   1   1   5     0      62.866    -0.032   0.639  -0.630   0.264
 C9   C8 #13     C10 #15    H14       1   1   1   5     0     172.179     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      62.497    -0.074   0.066  -0.156   0.143
 C10  C8 #13     C7 #12     H9        1   1   1   5     0     -59.072     0.020   0.639  -0.630   0.264
 C10  C8 #13     C9 #14     H5        1   1   1   5     0     -55.042     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      65.023    -0.059   0.639  -0.630   0.264
 C11  C7 #12     N2 #11     H10       3   1  10  28     0      61.525     0.275   0.079   0.280   0.402
 C11  C7 #12     C8 #13     H2        3   1   1   5     0     -56.771    -0.158  -0.256   0.058   0.000
 O3   C11 #16    C7 #12     H9        6   3   1   5     0      29.480     0.018   0.000  -0.624   0.330
 O4   C11 #16    C7 #12     H9        7   3   1   5     0    -151.475    -0.139   0.659  -1.407   0.308
 O4   C11 #16    O3 #17     H4        7   3   6  24     0       2.741     1.617   1.662   6.152  -0.058
 H1   C4 #7      C2 #4      H8        5   1   1   5     0     -67.913    -0.981   0.284  -1.386   0.314
 H1   C4 #7      C5 #8      H12       5   1   1   5     0    -174.970    -0.005   0.284  -1.386   0.314
 H1   C4 #7      C5 #8      H15       5   1   1   5     0      65.644    -0.943   0.284  -1.386   0.314
 H2   C8 #13     C7 #12     H9        5   1   1   5     0    -178.340    -0.001   0.284  -1.386   0.314
 H2   C8 #13     C9 #14     H5        5   1   1   5     0      61.608    -0.863   0.284  -1.386   0.314
 H2   C8 #13     C9 #14     H6        5   1   1   5     0     -57.658    -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      55.506    -0.715   0.284  -1.386   0.314
 H2   C8 #13     C10 #15    H19       5   1   1   5     0     -63.504    -0.902   0.284  -1.386   0.314
 H2   C8 #13     C10 #15    H20       5   1   1   5     0     176.401    -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     176.131    -0.003   0.284  -1.386   0.314
 H9   C7 #12     N2 #11     H10       5   1  10  28     0     178.311     0.000  -0.616   0.000   0.274
 H11  C4 #7      C5 #8      H12       5   1   1   5     0     -58.314    -0.786   0.284  -1.386   0.314
 H11  C4 #7      C5 #8      H15       5   1   1   5     0    -177.699    -0.001   0.284  -1.386   0.314

   TOTAL TORSION STRAIN ENERGY =     5.5680


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

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    -9.864    18.336    53.020   -34.685   -33.768     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       3.404    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       3.443    0.045    0.383   -0.338   12.465  3.961  0.068 
 C5 #8      N1 #3       3.084    0.535    1.191   -0.656  -13.345  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       3.133    0.411    1.003   -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    1.846   -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       4.411   -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   32.976  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  -29.856  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    1.233    2.190   -0.958   36.871  3.717  0.070 
 O4 #18     C8 #13      3.272    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      3.225   -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    0.181   -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    0.512    0.915   -0.402    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      3.262   -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    0.417    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    0.634    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   -0.240    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      2.313    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   -0.035    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>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


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

 New Subject Molecule:
                                                                       9832115501

 
 
 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>  # 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>  # 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>  # 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>  # 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>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     27.10908
 
 Bond Stretching          3.05591
 Angle Bending            5.85534
 Out-of-Plane Bending    -0.14991
 Stretch-Bend             0.63008
 Bond Torsion
     Rotatable Bonds      3.82065
     Ring Bonds          -1.13828
     Total Torsion        2.68237
 Nonbonded
     vdW Repulsion       65.41531
     vdW Attraction     -32.68124
     Net vdW             32.73406
 Electrostatic          -17.69877
 
     RMS gradient =  1.86E-02 Kcal/A
 OPTIMOL>  # anal
 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     0.333     6.110
 C3 #3      N7 #7          3    9     0      1.302    1.290    0.012     0.105    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     0.448     4.488
 C10 #10    C11 #11       37   37     0      1.402    1.374    0.028     0.288     5.573
 C10 #10    C15 #15       37   37     0      1.402    1.374    0.028     0.291     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     0.161     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     0.201     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     0.002     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 =     3.0559


 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     112.623    111.230      1.393      0.062      1.480
 O1   S2 #2      C3     6   15    3    0      97.316     94.075      3.241      0.406      1.804
 S2   C3 #3      N4    15    3   40    0     117.125    117.388     -0.263      0.002      1.066
 S2   C3 #3      N7    15    3    9    0     122.412    119.679      2.733      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     121.339    118.319      3.020      0.197      1.007
 C3   N4 #4      C16    3   40    1    0     118.232    118.319     -0.087      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     112.368    108.678      3.690      0.329      1.130
 N4   C5 #5      H51   40    1    5    0     108.059    109.870     -1.811      0.052      0.719
 N4   C5 #5      H52   40    1    5    0     110.212    109.870      0.342      0.002      0.719
 C6   C5 #5      H51    1    1    5    0     109.463    110.549     -1.086      0.017      0.636
 C6   C5 #5      H52    1    1    5    0     108.788    110.549     -1.761      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     107.661    108.133     -0.472      0.005      0.992
 O1   C6 #6      H61    6    1    5    0     107.927    108.577     -0.650      0.007      0.781
 O1   C6 #6      H62    6    1    5    0     111.406    108.577      2.829      0.134      0.781
 C5   C6 #6      H61    1    1    5    0     109.885    110.549     -0.664      0.006      0.636
 C5   C6 #6      H62    1    1    5    0     112.302    110.549      1.753      0.042      0.636
 H61  C6 #6      H62    5    1    5    0     107.578    108.836     -1.258      0.018      0.516
 C3   N7 #7      C8     3    9    3    1     119.158    111.488      7.670      1.470      1.204
 N7   C8 #8      O9     9    3    7    1     123.526    127.084     -3.558      0.326      1.147
 N7   C8 #8      C10    9    3   37    2     116.563    114.740      1.823      0.076      1.060
 O9   C8 #8      C10    7    3   37    1     119.863    119.968     -0.105      0.000      0.734
 C8   C10 #10    C11    3   37   37    1     119.084    114.475      4.609      0.360      0.798
 C8   C10 #10    C15    3   37   37    1     121.464    114.475      6.989      0.813      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     120.249    119.977      0.272      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     119.536    120.571     -1.035      0.013      0.563
 C11  C12 #12    C13   37   37   37    0     119.995    119.977      0.018      0.000      0.669
 C11  C12 #12    H12   37   37    5    0     119.895    120.571     -0.676      0.006      0.563
 C13  C12 #12    H12   37   37    5    0     120.110    120.571     -0.461      0.003      0.563
 C12  C13 #13    C14   37   37   37    0     120.104    119.977      0.127      0.000      0.669
 C12  C13 #13    H13   37   37    5    0     119.913    120.571     -0.658      0.005      0.563
 C14  C13 #13    H13   37   37    5    0     119.983    120.571     -0.588      0.004      0.563
 C13  C14 #14    C15   37   37   37    0     120.073    119.977      0.096      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     119.971    120.571     -0.600      0.004      0.563
 C10  C15 #15    C14   37   37   37    0     120.127    119.977      0.150      0.000      0.669
 C10  C15 #15    H15   37   37    5    0     120.739    120.571      0.168      0.000      0.563
 C14  C15 #15    H15   37   37    5    0     119.133    120.571     -1.438      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     110.996    109.870      1.126      0.020      0.719
 H161 C16 #16    H162   5    1    5    0     108.324    108.836     -0.512      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     106.820    108.836     -2.016      0.047      0.516

     TOTAL ANGLE STRAIN ENERGY =     5.8553


 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     112.623      1.393      0.006      0.011      0.500
 C6   O1 #1      S2     1    6   15    0     112.623      1.393      0.005      0.005      0.300
 O1   S2 #2      C3     6   15    3    0      97.316      3.241      0.006      0.015      0.300
 C3   S2 #2      O1     3   15    6    0      97.316      3.241      0.043      0.105      0.300
 S2   C3 #3      N4    15    3   40    0     117.125     -0.263      0.043     -0.014      0.500
 N4   C3 #3      S2    40    3   15    0     117.125     -0.263      0.028     -0.006      0.300
 S2   C3 #3      N7    15    3    9    0     122.412      2.733      0.043      0.147      0.500
 N7   C3 #3      S2     9    3   15    0     122.412      2.733      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     -0.159      0.680
 C3   N4 #4      C5     3   40    1    0     121.339      3.020      0.028      0.064      0.300
 C5   N4 #4      C3     1   40    3    0     121.339      3.020      0.025      0.056      0.300
 C3   N4 #4      C16    3   40    1    0     118.232     -0.087      0.028     -0.002      0.300
 C16  N4 #4      C3     1   40    3    0     118.232     -0.087      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     112.368      3.690      0.025      0.068      0.300
 C6   C5 #5      N4     1    1   40    0     112.368      3.690      0.014      0.039      0.300
 N4   C5 #5      H51   40    1    5    0     108.059     -1.811      0.025     -0.038      0.335
 H51  C5 #5      N4     5    1   40    0     108.059     -1.811      0.004      0.000      0.023
 N4   C5 #5      H52   40    1    5    0     110.212      0.342      0.025      0.007      0.335
 H52  C5 #5      N4     5    1   40    0     110.212      0.342      0.003      0.000      0.023
 C6   C5 #5      H51    1    1    5    0     109.463     -1.086      0.014     -0.009      0.227
 H51  C5 #5      C6     5    1    1    0     109.463     -1.086      0.004     -0.001      0.070
 C6   C5 #5      H52    1    1    5    0     108.788     -1.761      0.014     -0.014      0.227
 H52  C5 #5      C6     5    1    1    0     108.788     -1.761      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     107.661     -0.472      0.005     -0.002      0.417
 C5   C6 #6      O1     1    1    6    0     107.661     -0.472      0.014     -0.003      0.173
 O1   C6 #6      H61    6    1    5    0     107.927     -0.650      0.005     -0.003      0.436
 H61  C6 #6      O1     5    1    6    0     107.927     -0.650      0.002      0.000      0.013
 O1   C6 #6      H62    6    1    5    0     111.406      2.829      0.005      0.015      0.436
 H62  C6 #6      O1     5    1    6    0     111.406      2.829      0.005      0.000      0.013
 C5   C6 #6      H61    1    1    5    0     109.885     -0.664      0.014     -0.005      0.227
 H61  C6 #6      C5     5    1    1    0     109.885     -0.664      0.002      0.000      0.070
 C5   C6 #6      H62    1    1    5    0     112.302      1.753      0.014      0.014      0.227
 H62  C6 #6      C5     5    1    1    0     112.302      1.753      0.005      0.001      0.070
 H61  C6 #6      H62    5    1    5    0     107.578     -1.258      0.002     -0.001      0.115
 H62  C6 #6      H61    5    1    5    0     107.578     -1.258      0.005     -0.002      0.115
 C3   N7 #7      C8     3    9    3    1     119.158      7.670      0.012      0.070      0.300
 C8   N7 #7      C3     3    9    3    1     119.158      7.670      0.006      0.036      0.300
 N7   C8 #8      O9     9    3    7    2     123.526     -3.558      0.006     -0.017      0.300
 O9   C8 #8      N7     7    3    9    2     123.526     -3.558      0.004     -0.010      0.300
 N7   C8 #8      C10    9    3   37    3     116.563      1.823      0.006      0.009      0.300
 C10  C8 #8      N7    37    3    9    3     116.563      1.823      0.039      0.053      0.300
 O9   C8 #8      C10    7    3   37    2     119.863     -0.105      0.004     -0.001      0.707
 C10  C8 #8      O9    37    3    7    2     119.863     -0.105      0.039      0.000      0.007
 C8   C10 #10    C11    3   37   37    1     119.084      4.609      0.039      0.080      0.179
 C11  C10 #10    C8    37   37    3    1     119.084      4.609      0.028      0.069      0.217
 C8   C10 #10    C15    3   37   37    1     121.464      6.989      0.039      0.122      0.179
 C15  C10 #10    C8    37   37    3    1     121.464      6.989      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     120.249      0.272      0.028     -0.008     -0.411
 C12  C11 #11    C10   37   37   37    0     120.249      0.272      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     119.536     -1.035      0.022     -0.014      0.250
 H11  C11 #11    C12    5   37   37    0     119.536     -1.035      0.004     -0.003      0.279
 C11  C12 #12    C13   37   37   37    0     119.995      0.018      0.022      0.000     -0.411
 C13  C12 #12    C11   37   37   37    0     119.995      0.018      0.020      0.000     -0.411
 C11  C12 #12    H12   37   37    5    0     119.895     -0.676      0.022     -0.009      0.250
 H12  C12 #12    C11    5   37   37    0     119.895     -0.676      0.003     -0.002      0.279
 C13  C12 #12    H12   37   37    5    0     120.110     -0.461      0.020     -0.006      0.250
 H12  C12 #12    C13    5   37   37    0     120.110     -0.461      0.003     -0.001      0.279
 C12  C13 #13    C14   37   37   37    0     120.104      0.127      0.020     -0.003     -0.411
 C14  C13 #13    C12   37   37   37    0     120.104      0.127      0.021     -0.003     -0.411
 C12  C13 #13    H13   37   37    5    0     119.913     -0.658      0.020     -0.008      0.250
 H13  C13 #13    C12    5   37   37    0     119.913     -0.658      0.003     -0.002      0.279
 C14  C13 #13    H13   37   37    5    0     119.983     -0.588      0.021     -0.008      0.250
 H13  C13 #13    C14    5   37   37    0     119.983     -0.588      0.003     -0.001      0.279
 C13  C14 #14    C15   37   37   37    0     120.073      0.096      0.021     -0.002     -0.411
 C15  C14 #14    C13   37   37   37    0     120.073      0.096      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     119.971     -0.600      0.023     -0.009      0.250
 H14  C14 #14    C15    5   37   37    0     119.971     -0.600      0.003     -0.001      0.279
 C10  C15 #15    C14   37   37   37    0     120.127      0.150      0.028     -0.004     -0.411
 C14  C15 #15    C10   37   37   37    0     120.127      0.150      0.023     -0.004     -0.411
 C10  C15 #15    H15   37   37    5    0     120.739      0.168      0.028      0.003      0.250
 H15  C15 #15    C10    5   37   37    0     120.739      0.168      0.003      0.000      0.279
 C14  C15 #15    H15   37   37    5    0     119.133     -1.438      0.023     -0.021      0.250
 H15  C15 #15    C14    5   37   37    0     119.133     -1.438      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     110.996      1.126      0.016      0.015      0.335
 H163 C16 #16    N4     5    1   40    0     110.996      1.126      0.002      0.000      0.023
 H161 C16 #16    H162   5    1    5    0     108.324     -0.512      0.002      0.000      0.115
 H162 C16 #16    H161   5    1    5    0     108.324     -0.512      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     106.820     -2.016      0.002     -0.001      0.115
 H163 C16 #16    H162   5    1    5    0     106.820     -2.016      0.002     -0.001      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.6301


 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        -1.326       0.005      0.130
 S2   C3   N7   N4 #4         15  3  9 40         1.398       0.006      0.130
 N4   C3   N7   S2 #2         40  3  9 15        -1.369       0.005      0.130
 C3   N4   C5   C16 #16        3 40  1  1        25.920      -0.074     -0.005
 C3   N4   C16  C5 #5          3 40  1  1       -25.072      -0.069     -0.005
 C5   N4   C16  C3 #3          1 40  1  3        24.129      -0.064     -0.005
 N7   C8   O9   C10 #10        9  3  7 37         2.254       0.014      0.130
 N7   C8   C10  O9 #9          9  3 37  7        -2.101       0.013      0.130
 O9   C8   C10  N7 #7          7  3 37  9         2.167       0.013      0.130
 C8   C10  C11  C15 #15        3 37 37 37        -0.114       0.000      0.027
 C8   C10  C15  C11 #11        3 37 37 37         0.117       0.000      0.027
 C11  C10  C15  C8 #8         37 37 37  3        -0.114       0.000      0.027
 C10  C11  C12  H11 #21       37 37 37  5         0.095       0.000      0.015
 C10  C11  H11  C12 #12       37 37  5 37        -0.095       0.000      0.015
 C12  C11  H11  C10 #10       37 37  5 37         0.094       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        -0.061       0.000      0.015
 C12  C13  H13  C14 #14       37 37  5 37         0.060       0.000      0.015
 C14  C13  H13  C12 #12       37 37  5 37        -0.061       0.000      0.015
 C13  C14  C15  H14 #24       37 37 37  5        -0.074       0.000      0.015
 C13  C14  H14  C15 #15       37 37  5 37         0.074       0.000      0.015
 C15  C14  H14  C13 #13       37 37  5 37        -0.074       0.000      0.015
 C10  C15  C14  H15 #25       37 37 37  5         0.262       0.000      0.015
 C10  C15  H15  C14 #14       37 37  5 37        -0.264       0.000      0.015
 C14  C15  H15  C10 #10       37 37  5 37         0.260       0.000      0.015

     TOTAL OUT-OF-PLANE STRAIN ENERGY =    -0.1499


 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      39.432     0.574   0.000   1.423   0.000
 O1   S2 #2      C3 #3      N7        6  15   3   9     0    -142.138     0.536   0.000   1.423   0.000
 O1   C6 #6      C5 #5      N4        6   1   1  40     0     -58.495     0.000   0.000   0.000   0.300
 O1   C6 #6      C5 #5      H51       6   1   1   5     0      61.568     0.347  -0.654   1.072   0.279
 O1   C6 #6      C5 #5      H52       6   1   1   5     0     179.186     0.000  -0.654   1.072   0.279
 S2   O1 #1      C6 #6      C5       15   6   1   1     0      75.223     0.030   0.000   0.000   0.200
 S2   O1 #1      C6 #6      H61      15   6   1   5     0    -166.210     0.025   0.000   0.000   0.200
 S2   O1 #1      C6 #6      H62      15   6   1   5     0     -48.321     0.018   0.000   0.000   0.200
 S2   C3 #3      N4 #4      C5       15   3  40   1     0     -34.891     1.276   0.000   3.900   0.000
 S2   C3 #3      N4 #4      C16      15   3  40   1     0     174.854     0.031   0.000   3.900   0.000
 S2   C3 #3      N7 #7      C8       15   3   9   3     0      -1.485     0.011   0.000  16.000   0.000
 C3   S2 #2      O1 #1      C6        3  15   6   1     0     -61.007    -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      72.150     0.024   0.000   0.000   0.250
 C3   N4 #4      C16 #16    H162      3  40   1   5     0    -167.603     0.025   0.000   0.000   0.250
 C3   N4 #4      C16 #16    H163      3  40   1   5     0     -48.954     0.020   0.000   0.000   0.250
 C3   N7 #7      C8 #8      O9        3   9   3   7     1     -78.238     1.725   0.000   1.800   0.000
 C3   N7 #7      C8 #8      C10       3   9   3  37     1     104.282     1.690   0.000   1.800   0.000
 N4   C3 #3      N7 #7      C8       40   3   9   3     0     176.894     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      64.501     0.004   0.000   0.000   0.300
 C5   N4 #4      C3 #3      N7        1  40   3   9     0     146.646     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      40.042     0.062   0.000   0.000   0.250
 C5   N4 #4      C16 #16    H163      1  40   1   5     0     158.692     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      -3.609     0.015   0.000   3.900   0.000
 N7   C8 #8      C10 #10    C11       9   3  37  37     1    -175.923     0.013   0.000   2.500   0.000
 N7   C8 #8      C10 #10    C15       9   3  37  37     1       3.943     0.012   0.000   2.500   0.000
 C8   C10 #10    C11 #11    C12       3  37  37  37     0     179.723     0.000   0.000   7.000   0.000
 C8   C10 #10    C11 #11    H11       3  37  37   5     0      -0.167     0.000   0.000   7.000   0.000
 C8   C10 #10    C15 #15    C14       3  37  37  37     0    -179.728     0.000   0.000   7.000   0.000
 C8   C10 #10    C15 #15    H15       3  37  37   5     0       0.578     0.001   0.000   7.000   0.000
 O9   C8 #8      C10 #10    C11       7   3  37  37     1       6.499     0.029   0.000   2.256   0.000
 O9   C8 #8      C10 #10    C15       7   3  37  37     1    -173.634     0.028   0.000   2.256   0.000
 C10  C11 #11    C12 #12    C13      37  37  37  37     0       0.050     0.000   0.000   7.000   0.000
 C10  C11 #11    C12 #12    H12      37  37  37   5     0    -179.938     0.000   0.000   7.000   0.000
 C10  C15 #15    C14 #14    C13      37  37  37  37     0      -0.035     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       0.138     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       0.054     0.000   0.000   7.000   0.000
 C11  C12 #12    C13 #13    H13      37  37  37   5     0     179.985     0.000   0.000   7.000   0.000
 C12  C11 #11    C10 #10    C15      37  37  37  37     0      -0.146     0.000   0.000   7.000   0.000
 C12  C13 #13    C14 #14    C15      37  37  37  37     0      -0.062     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     179.665     0.000   0.000   7.000   0.000
 C14  C13 #13    C12 #12    H12      37  37  37   5     0    -179.957     0.000   0.000   7.000   0.000
 C15  C10 #10    C11 #11    H11      37  37  37   5     0     179.964     0.000   0.000   7.000   0.000
 C15  C14 #14    C13 #13    H13      37  37  37   5     0    -179.992     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     -55.734    -0.721   0.284  -1.386   0.314
 H51  C5 #5      C6 #6      H62       5   1   1   5     0    -175.435    -0.004   0.284  -1.386   0.314
 H52  C5 #5      C6 #6      H61       5   1   1   5     0      61.884    -0.869   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      -0.047     0.000   0.000   7.000   0.000
 H12  C12 #12    C13 #13    H13       5  37  37   5     0      -0.027     0.000   0.000   7.000   0.000
 H13  C13 #13    C14 #14    H14       5  37  37   5     0      -0.077     0.000   0.000   7.000   0.000
 H14  C14 #14    C15 #15    H15       5  37  37   5     0      -0.250     0.000   0.000   7.000   0.000

   TOTAL TORSION STRAIN ENERGY =     2.6824


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

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    18.856    32.734    65.415   -32.681   -17.699     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   -0.128   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    4.439    6.983   -2.544   -7.737  4.198  0.129 
 C8 #8      N4 #4       3.597   -0.035    0.217   -0.252  -37.397  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    1.734    2.810   -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   -7.965  4.095  0.067 
 C13 #13    C10 #10     2.799    3.898    5.730   -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    5.862   -1.864    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    5.823   -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    3.249   -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       2.817    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    0.096   -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    0.792    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   -0.384    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    0.465    0.858   -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>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


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

 New Subject Molecule:
                                                                       9832115501

 
 
 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>  # 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>  # 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>  # 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>  # 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>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     64.52122
 
 Bond Stretching          2.00595
 Angle Bending            3.15748
 Out-of-Plane Bending     0.00701
 Stretch-Bend             0.07253
 Bond Torsion
     Rotatable Bonds      3.22588
     Ring Bonds          -0.14422
     Total Torsion        3.08166
 Nonbonded
     vdW Repulsion       38.27429
     vdW Attraction     -19.90317
     Net vdW             18.37112
 Electrostatic           37.82546
 
     RMS gradient =  1.79E-02 Kcal/A
 OPTIMOL>  # anal
 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     0.314     5.573
 C10 #2     C9 #13        37   37     0      1.399    1.374    0.025     0.231     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      1.344    1.333    0.011     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     0.341     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     0.119     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     0.122     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 =     2.0059


 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     121.264    120.924      0.340      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     108.724    107.066      1.658      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     120.951    119.977      0.974      0.014      0.669
 C5   C10 #2     H10   37   37    5    0     121.194    120.571      0.623      0.005      0.563
 C9   C10 #2     H10   37   37    5    0     117.847    120.571     -2.724      0.093      0.563
 S1   C1 #5      C2    18    1    2    0     103.982    105.110     -1.128      0.033      1.188
 S1   C1 #5      H11   18    1    5    0     108.587    106.855      1.732      0.043      0.663
 S1   C1 #5      H12   18    1    5    0     107.896    106.855      1.041      0.016      0.663
 C2   C1 #5      H11    2    1    5    0     112.205    110.292      1.913      0.050      0.632
 C2   C1 #5      H12    2    1    5    0     112.569    110.292      2.277      0.071      0.632
 H11  C1 #5      H12    5    1    5    0     111.188    108.836      2.352      0.062      0.516
 C1   C2 #6      C3     1    2    2    0     116.368    122.141     -5.773      0.511      0.672
 C1   C2 #6      C5     1    2   37    1     119.902    116.064      3.838      0.227      0.721
 C3   C2 #6      C5     2    2   37    1     123.724    117.508      6.216      0.485      0.598
 C2   C3 #7      C4     2    2    1    0     117.426    122.141     -4.715      0.338      0.672
 C2   C3 #7      H3     2    2    5    0     123.539    121.004      2.535      0.074      0.535
 C4   C3 #7      H3     1    2    5    0     119.032    120.108     -1.076      0.011      0.446
 S1   C4 #8      C3    18    1    2    0     103.884    105.110     -1.226      0.039      1.188
 S1   C4 #8      H41   18    1    5    0     109.148    106.855      2.293      0.075      0.663
 S1   C4 #8      H42   18    1    5    0     109.260    106.855      2.405      0.083      0.663
 C3   C4 #8      H41    2    1    5    0     111.692    110.292      1.400      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     111.073    108.836      2.237      0.056      0.516
 C10  C5 #9      C2    37   37    2    1     121.015    119.695      1.320      0.027      0.712
 C10  C5 #9      C6    37   37   37    0     118.036    119.977     -1.941      0.056      0.669
 C2   C5 #9      C6     2   37   37    1     120.930    119.695      1.235      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     120.800    120.571      0.229      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     120.080    119.977      0.103      0.000      0.669
 C6   C7 #11     H7    37   37    5    0     119.929    120.571     -0.642      0.005      0.563
 C8   C7 #11     H7    37   37    5    0     119.991    120.571     -0.580      0.004      0.563
 C7   C8 #12     C9    37   37   37    0     119.725    119.977     -0.252      0.001      0.669
 C7   C8 #12     H8    37   37    5    0     120.135    120.571     -0.436      0.002      0.563
 C9   C8 #12     H8    37   37    5    0     120.139    120.571     -0.432      0.002      0.563
 C10  C9 #13     C8    37   37   37    0     120.167    119.977      0.190      0.001      0.669
 C10  C9 #13     H9    37   37    5    0     119.912    120.571     -0.659      0.005      0.563
 C8   C9 #13     H9    37   37    5    0     119.921    120.571     -0.650      0.005      0.563

     TOTAL ANGLE STRAIN ENERGY =     3.1575


 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     121.264      0.340      0.001      0.000      0.404
 O2   S1 #1      O1    32   18   32    0     121.264      0.340      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     108.724      1.658      0.001      0.002      0.390
 C4   S1 #1      O2     1   18   32    0     108.724      1.658      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     120.951      0.974      0.029     -0.029     -0.411
 C9   C10 #2     C5    37   37   37    0     120.951      0.974      0.025     -0.025     -0.411
 C5   C10 #2     H10   37   37    5    0     121.194      0.623      0.029      0.011      0.250
 H10  C10 #2     C5     5   37   37    0     121.194      0.623      0.003      0.001      0.279
 C9   C10 #2     H10   37   37    5    0     117.847     -2.724      0.025     -0.042      0.250
 H10  C10 #2     C9     5   37   37    0     117.847     -2.724      0.003     -0.006      0.279
 S1   C1 #5      C2    18    1    2    0     103.982     -1.128      0.017     -0.024      0.500
 C2   C1 #5      S1     2    1   18    0     103.982     -1.128      0.022     -0.019      0.300
 S1   C1 #5      H11   18    1    5    0     108.587      1.732      0.017      0.016      0.218
 H11  C1 #5      S1     5    1   18    0     108.587      1.732      0.000      0.000      0.121
 S1   C1 #5      H12   18    1    5    0     107.896      1.041      0.017      0.009      0.218
 H12  C1 #5      S1     5    1   18    0     107.896      1.041      0.000      0.000      0.121
 C2   C1 #5      H11    2    1    5    0     112.205      1.913      0.022      0.025      0.234
 H11  C1 #5      C2     5    1    2    0     112.205      1.913      0.000      0.000      0.088
 C2   C1 #5      H12    2    1    5    0     112.569      2.277      0.022      0.030      0.234
 H12  C1 #5      C2     5    1    2    0     112.569      2.277      0.000      0.000      0.088
 H11  C1 #5      H12    5    1    5    0     111.188      2.352      0.000      0.000      0.115
 H12  C1 #5      H11    5    1    5    0     111.188      2.352      0.000      0.000      0.115
 C1   C2 #6      C3     1    2    2    0     116.368     -5.773      0.022     -0.065      0.203
 C3   C2 #6      C1     2    2    1    0     116.368     -5.773      0.011     -0.034      0.207
 C1   C2 #6      C5     1    2   37    2     119.902      3.838      0.022      0.052      0.246
 C5   C2 #6      C1    37    2    1    2     119.902      3.838      0.026      0.065      0.260
 C3   C2 #6      C5     2    2   37    2     123.724      6.216      0.011      0.026      0.143
 C5   C2 #6      C3    37    2    2    2     123.724      6.216      0.026      0.069      0.172
 C2   C3 #7      C4     2    2    1    0     117.426     -4.715      0.011     -0.028      0.207
 C4   C3 #7      C2     1    2    2    0     117.426     -4.715      0.013     -0.032      0.203
 C2   C3 #7      H3     2    2    5    0     123.539      2.535      0.011      0.015      0.207
 H3   C3 #7      C2     5    2    2    0     123.539      2.535      0.001      0.001      0.157
 C4   C3 #7      H3     1    2    5    0     119.032     -1.076      0.013     -0.008      0.215
 H3   C3 #7      C4     5    2    1    0     119.032     -1.076      0.001      0.000      0.128
 S1   C4 #8      C3    18    1    2    0     103.884     -1.226      0.014     -0.022      0.500
 C3   C4 #8      S1     2    1   18    0     103.884     -1.226      0.013     -0.012      0.300
 S1   C4 #8      H41   18    1    5    0     109.148      2.293      0.014      0.018      0.218
 H41  C4 #8      S1     5    1   18    0     109.148      2.293     -0.001     -0.001      0.121
 S1   C4 #8      H42   18    1    5    0     109.260      2.405      0.014      0.019      0.218
 H42  C4 #8      S1     5    1   18    0     109.260      2.405     -0.001     -0.001      0.121
 C3   C4 #8      H41    2    1    5    0     111.692      1.400      0.013      0.011      0.234
 H41  C4 #8      C3     5    1    2    0     111.692      1.400     -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     111.073      2.237     -0.001     -0.001      0.115
 H42  C4 #8      H41    5    1    5    0     111.073      2.237     -0.001     -0.001      0.115
 C10  C5 #9      C2    37   37    2    1     121.015      1.320      0.029      0.022      0.235
 C2   C5 #9      C10    2   37   37    1     121.015      1.320      0.026      0.028      0.321
 C10  C5 #9      C6    37   37   37    0     118.036     -1.941      0.029      0.058     -0.411
 C6   C5 #9      C10   37   37   37    0     118.036     -1.941      0.030      0.060     -0.411
 C2   C5 #9      C6     2   37   37    1     120.930      1.235      0.026      0.026      0.321
 C6   C5 #9      C2    37   37    2    1     120.930      1.235      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     120.800      0.229      0.030      0.004      0.250
 H6   C6 #10     C5     5   37   37    0     120.800      0.229      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     120.080      0.103      0.024     -0.003     -0.411
 C8   C7 #11     C6    37   37   37    0     120.080      0.103      0.017     -0.002     -0.411
 C6   C7 #11     H7    37   37    5    0     119.929     -0.642      0.024     -0.010      0.250
 H7   C7 #11     C6     5   37   37    0     119.929     -0.642      0.003     -0.001      0.279
 C8   C7 #11     H7    37   37    5    0     119.991     -0.580      0.017     -0.006      0.250
 H7   C7 #11     C8     5   37   37    0     119.991     -0.580      0.003     -0.001      0.279
 C7   C8 #12     C9    37   37   37    0     119.725     -0.252      0.017      0.005     -0.411
 C9   C8 #12     C7    37   37   37    0     119.725     -0.252      0.018      0.005     -0.411
 C7   C8 #12     H8    37   37    5    0     120.135     -0.436      0.017     -0.005      0.250
 H8   C8 #12     C7     5   37   37    0     120.135     -0.436      0.003     -0.001      0.279
 C9   C8 #12     H8    37   37    5    0     120.139     -0.432      0.018     -0.005      0.250
 H8   C8 #12     C9     5   37   37    0     120.139     -0.432      0.003     -0.001      0.279
 C10  C9 #13     C8    37   37   37    0     120.167      0.190      0.025     -0.005     -0.411
 C8   C9 #13     C10   37   37   37    0     120.167      0.190      0.018     -0.003     -0.411
 C10  C9 #13     H9    37   37    5    0     119.912     -0.659      0.025     -0.010      0.250
 H9   C9 #13     C10    5   37   37    0     119.912     -0.659      0.003     -0.002      0.279
 C8   C9 #13     H9    37   37    5    0     119.921     -0.650      0.018     -0.007      0.250
 H9   C9 #13     C8     5   37   37    0     119.921     -0.650      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        -0.930       0.000      0.015
 C5   C10  H10  C9 #13        37 37  5 37         0.933       0.000      0.015
 C9   C10  H10  C5 #9         37 37  5 37        -0.902       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        -0.534       0.000      0.013
 C2   C3   H3   C4 #8          2  2  5  1         0.568       0.000      0.013
 C4   C3   H3   C2 #6          1  2  5  2        -0.542       0.000      0.013
 C10  C5   C2   C6 #10        37 37  2 37         1.378       0.001      0.031
 C10  C5   C6   C2 #6         37 37 37  2        -1.338       0.001      0.031
 C2   C5   C6   C10 #2         2 37 37 37         1.377       0.001      0.031
 C5   C6   C7   H6 #19        37 37 37  5        -0.908       0.000      0.015
 C5   C6   H6   C7 #11        37 37  5 37         0.906       0.000      0.015
 C7   C6   H6   C5 #9         37 37  5 37        -0.883       0.000      0.015
 C6   C7   C8   H7 #20        37 37 37  5        -0.284       0.000      0.015
 C6   C7   H7   C8 #12        37 37  5 37         0.284       0.000      0.015
 C8   C7   H7   C6 #10        37 37  5 37        -0.284       0.000      0.015
 C7   C8   C9   H8 #21        37 37 37  5        -0.127       0.000      0.015
 C7   C8   H8   C9 #13        37 37  5 37         0.128       0.000      0.015
 C9   C8   H8   C7 #11        37 37  5 37        -0.128       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       3.516    -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     178.733     0.000   0.000   0.000   0.000
 C10  C5 #9      C2 #6      C1       37  37   2   1     1     -33.435     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     178.334     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    -179.930     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     -10.628     0.379   0.000   0.585   0.388
 O1   S1 #1      C1 #5      H12      32  18   1   5     0    -131.245     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       9.615     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    -116.979     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       2.759     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    -124.236     0.783   0.000   0.585   0.388
 O2   S1 #1      C4 #8      H42      32  18   1   5     0      -2.601     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     122.683     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     178.225     0.012   0.000  12.000   0.000
 C1   C2 #6      C5 #9      C6        1   2  37  37     1     144.958     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    -119.391    -0.719   0.501  -0.410  -0.535
 C2   C3 #7      C4 #8      H42       2   2   1   5     0     115.677    -0.719   0.501  -0.410  -0.535
 C2   C5 #9      C10 #2     C9        2  37  37  37     0     179.108     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    -179.048     0.002   0.000   7.000   0.000
 C2   C5 #9      C6 #10     H6        2  37  37   5     0      -0.105     0.000   0.000   7.000   0.000
 C3   C2 #6      C1 #5      H11       2   2   1   5     0     120.673    -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     -35.952     0.682   0.000   1.542   0.434
 C4   S1 #1      C1 #5      H11       1  18   1   5     0    -123.589     0.000   0.000   0.000   0.000
 C4   S1 #1      C1 #5      H12       1  18   1   5     0     115.794     0.000   0.000   0.000   0.000
 C4   C3 #7      C2 #6      C5        1   2   2  37     0     179.746     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     -60.173     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      -0.894     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     179.884     0.000   0.000   7.000   0.000
 C6   C5 #9      C10 #2     C9       37  37  37  37     0       0.670     0.001   0.000   7.000   0.000
 C6   C5 #9      C10 #2     H10      37  37  37   5     0     179.582     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     179.992     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    -179.285     0.001   0.000   7.000   0.000
 C9   C8 #12     C7 #11     H7       37  37  37   5     0    -179.533     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     -63.713    -0.559  -0.523  -0.228   0.208
 H6   C6 #10     C7 #11     H7        5  37  37   5     0       0.915     0.002   0.000   7.000   0.000
 H7   C7 #11     C8 #12     H8        5  37  37   5     0       0.320     0.000   0.000   7.000   0.000
 H8   C8 #12     C9 #13     H9        5  37  37   5     0       0.183     0.000   0.000   7.000   0.000
 H9   C9 #13     C10 #2     H10       5  37  37   5     0       0.602     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
    59.422    18.371    38.274   -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   13.197  3.955  0.064 
 C3 #7      O2 #4       3.549   -0.012    0.249   -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    2.782   -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    5.998   -1.895    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    0.690   -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       3.411   -0.034    0.029   -0.063    0.000  3.368  0.034 
 H42 #18    O2 #4       2.635    0.294    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   -0.306    4.298  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>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


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

 New Subject Molecule:
                                                                       9832115501

 
 
 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>  # 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>  # 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>  # 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>  # 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>  #  
 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 =  7.71E-03 Kcal/A
 OPTIMOL>  # anal
 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 =     0.0029


 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     131.019    130.600      0.419      0.005      1.181
 O3   C2 #1      H2    32   41    5    0     114.491    113.960      0.531      0.006      0.912
 O4   C2 #1      H2    32   41    5    0     114.491    113.960      0.531      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     131.019      0.419     -0.001     -0.001      0.652
 O4   C2 #1      O3    32   41   32    0     131.019      0.419     -0.001     -0.001      0.652
 O3   C2 #1      H2    32   41    5    0     114.491      0.531     -0.001     -0.001      0.852
 H2   C2 #1      O3     5   41   32    0     114.491      0.531     -0.002     -0.001      0.276
 O4   C2 #1      H2    32   41    5    0     114.491      0.531     -0.001     -0.001      0.852
 H2   C2 #1      O4     5   41   32    0     114.491      0.531     -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>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


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

 New Subject Molecule:
                                                                       9832115501

 
 
 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>  # 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>  # 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>  # 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>  # 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>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)   -259.51340
 
 Bond Stretching          3.29439
 Angle Bending            6.48107
 Out-of-Plane Bending     0.00494
 Stretch-Bend             0.57974
 Bond Torsion
     Rotatable Bonds      0.00180
     Ring Bonds           3.57584
     Total Torsion        3.57765
 Nonbonded
     vdW Repulsion       46.30737
     vdW Attraction     -24.02829
     Net vdW             22.27907
 Electrostatic         -295.73026
 
     RMS gradient =  2.74E-02 Kcal/A
 OPTIMOL>  # anal
 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     0.630     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     0.164     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     0.303     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     0.151     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     0.207     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 =     3.2944


 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     104.534    103.052      1.482      0.092      1.922
 O1   S1 #1      O3     6   18   32    0     106.655    108.063     -1.408      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     107.232    108.063     -0.831      0.028      1.837
 O2   S1 #1      O4     6   18   32    0     109.037    108.063      0.974      0.038      1.837
 O3   S1 #1      O4    32   18   32    0     120.008    120.924     -0.916      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      99.520     97.446      2.074      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     121.835    121.468      0.367      0.004      1.274
 S1   O2 #4      S2    18    6   18    0     118.390    125.242     -6.852      1.438      1.334
 S2   N1 #9      C1    18    9    3    0     119.718    114.743      4.975      0.631      1.205
 O1   C1 #10     N1     6    3    9    0     125.068    119.478      5.590      0.839      1.275
 O1   C1 #10     C2     6    3   37    1     111.622    102.881      8.741      1.271      0.808
 N1   C1 #10     C2     9    3   37    1     123.304    119.569      3.735      0.297      0.997
 C1   C2 #11     C3     3   37   37    1     118.781    114.475      4.306      0.315      0.798
 C1   C2 #11     C7     3   37   37    1     121.957    114.475      7.482      0.928      0.798
 C3   C2 #11     C7    37   37   37    0     119.261    119.977     -0.716      0.008      0.669
 C2   C3 #12     C4    37   37   37    0     120.331    119.977      0.354      0.002      0.669
 C2   C3 #12     H3    37   37    5    0     120.949    120.571      0.378      0.002      0.563
 C4   C3 #12     H3    37   37    5    0     118.720    120.571     -1.851      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     119.988    120.571     -0.583      0.004      0.563
 C5   C4 #13     H4    37   37    5    0     119.963    120.571     -0.608      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     119.975    120.571     -0.596      0.004      0.563
 C6   C5 #14     H5    37   37    5    0     120.000    120.571     -0.571      0.004      0.563
 C5   C6 #15     C7    37   37   37    0     120.162    119.977      0.185      0.001      0.669
 C5   C6 #15     H6    37   37    5    0     119.835    120.571     -0.736      0.007      0.563
 C7   C6 #15     H6    37   37    5    0     120.003    120.571     -0.568      0.004      0.563
 C2   C7 #16     C6    37   37   37    0     120.172    119.977      0.195      0.001      0.669
 C2   C7 #16     H7    37   37    5    0     121.625    120.571      1.054      0.014      0.563
 C6   C7 #16     H7    37   37    5    0     118.203    120.571     -2.368      0.070      0.563

     TOTAL ANGLE STRAIN ENERGY =     6.4811


 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     104.534      1.482     -0.016     -0.005      0.088
 O2   S1 #1      O1     6   18    6    0     104.534      1.482     -0.039     -0.013      0.088
 O1   S1 #1      O3     6   18   32    0     106.655     -1.408     -0.016      0.007      0.123
 O3   S1 #1      O1    32   18    6    0     106.655     -1.408      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     107.232     -0.831     -0.039      0.010      0.123
 O3   S1 #1      O2    32   18    6    0     107.232     -0.831      0.000      0.000      0.369
 O2   S1 #1      O4     6   18   32    0     109.037      0.974     -0.039     -0.012      0.123
 O4   S1 #1      O2    32   18    6    0     109.037      0.974     -0.003     -0.003      0.369
 O3   S1 #1      O4    32   18   32    0     120.008     -0.916      0.000      0.000      0.404
 O4   S1 #1      O3    32   18   32    0     120.008     -0.916     -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      99.520      2.074     -0.040     -0.063      0.300
 N1   S2 #2      O2     9   18    6    0      99.520      2.074     -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     121.835      0.367     -0.016     -0.007      0.500
 C1   O1 #3      S1     3    6   18    0     121.835      0.367     -0.019     -0.005      0.300
 S1   O2 #4      S2    18    6   18    0     118.390     -6.852     -0.039      0.335      0.500
 S2   O2 #4      S1    18    6   18    0     118.390     -6.852     -0.040      0.348      0.500
 S2   N1 #9      C1    18    9    3    0     119.718      4.975     -0.018     -0.115      0.500
 C1   N1 #9      S2     3    9   18    0     119.718      4.975     -0.006     -0.021      0.300
 O1   C1 #10     N1     6    3    9    0     125.068      5.590     -0.019     -0.082      0.300
 N1   C1 #10     O1     9    3    6    0     125.068      5.590     -0.006     -0.024      0.300
 O1   C1 #10     C2     6    3   37    2     111.622      8.741     -0.019     -0.149      0.350
 C2   C1 #10     O1    37    3    6    2     111.622      8.741      0.026      0.102      0.175
 N1   C1 #10     C2     9    3   37    2     123.304      3.735     -0.006     -0.016      0.300
 C2   C1 #10     N1    37    3    9    2     123.304      3.735      0.026      0.074      0.300
 C1   C2 #11     C3     3   37   37    1     118.781      4.306      0.026      0.051      0.179
 C3   C2 #11     C1    37   37    3    1     118.781      4.306      0.028      0.066      0.217
 C1   C2 #11     C7     3   37   37    1     121.957      7.482      0.026      0.089      0.179
 C7   C2 #11     C1    37   37    3    1     121.957      7.482      0.028      0.116      0.217
 C3   C2 #11     C7    37   37   37    0     119.261     -0.716      0.028      0.021     -0.411
 C7   C2 #11     C3    37   37   37    0     119.261     -0.716      0.028      0.021     -0.411
 C2   C3 #12     C4    37   37   37    0     120.331      0.354      0.028     -0.010     -0.411
 C4   C3 #12     C2    37   37   37    0     120.331      0.354      0.023     -0.008     -0.411
 C2   C3 #12     H3    37   37    5    0     120.949      0.378      0.028      0.007      0.250
 H3   C3 #12     C2     5   37   37    0     120.949      0.378      0.004      0.001      0.279
 C4   C3 #12     H3    37   37    5    0     118.720     -1.851      0.023     -0.026      0.250
 H3   C3 #12     C4     5   37   37    0     118.720     -1.851      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     119.988     -0.583      0.023     -0.008      0.250
 H4   C4 #13     C3     5   37   37    0     119.988     -0.583      0.004     -0.002      0.279
 C5   C4 #13     H4    37   37    5    0     119.963     -0.608      0.019     -0.007      0.250
 H4   C4 #13     C5     5   37   37    0     119.963     -0.608      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     119.975     -0.596      0.019     -0.007      0.250
 H5   C5 #14     C4     5   37   37    0     119.975     -0.596      0.004     -0.002      0.279
 C6   C5 #14     H5    37   37    5    0     120.000     -0.571      0.020     -0.007      0.250
 H5   C5 #14     C6     5   37   37    0     120.000     -0.571      0.004     -0.001      0.279
 C5   C6 #15     C7    37   37   37    0     120.162      0.185      0.020     -0.004     -0.411
 C7   C6 #15     C5    37   37   37    0     120.162      0.185      0.023     -0.004     -0.411
 C5   C6 #15     H6    37   37    5    0     119.835     -0.736      0.020     -0.009      0.250
 H6   C6 #15     C5     5   37   37    0     119.835     -0.736      0.004     -0.002      0.279
 C7   C6 #15     H6    37   37    5    0     120.003     -0.568      0.023     -0.008      0.250
 H6   C6 #15     C7     5   37   37    0     120.003     -0.568      0.004     -0.002      0.279
 C2   C7 #16     C6    37   37   37    0     120.172      0.195      0.028     -0.006     -0.411
 C6   C7 #16     C2    37   37   37    0     120.172      0.195      0.023     -0.005     -0.411
 C2   C7 #16     H7    37   37    5    0     121.625      1.054      0.028      0.019      0.250
 H7   C7 #16     C2     5   37   37    0     121.625      1.054      0.003      0.002      0.279
 C6   C7 #16     H7    37   37    5    0     118.203     -2.368      0.023     -0.035      0.250
 H7   C7 #16     C6     5   37   37    0     118.203     -2.368      0.003     -0.005      0.279

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.5797


 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         0.795       0.002      0.130
 O1   C1   C2   N1 #9          6  3 37  9        -0.700       0.001      0.130
 N1   C1   C2   O1 #3          9  3 37  6         0.779       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        -0.075       0.000      0.015
 C2   C7   H7   C6 #15        37 37  5 37         0.076       0.000      0.015
 C6   C7   H7   C2 #11        37 37  5 37        -0.074       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      27.745     1.192   0.000   5.500   0.000
 S1   O1 #3      C1 #10     C2       18   6   3  37     2    -151.400     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     -55.586     0.001   0.000   0.000   0.100
 S1   O2 #4      S2 #2      N1       18   6  18   9     0      58.670     0.000   0.000   0.000   0.100
 S2   O2 #4      S1 #1      O1       18   6  18   6     0     -31.535     0.046   0.000   0.000   0.100
 S2   O2 #4      S1 #1      O3       18   6  18  32     0    -144.514     0.064   0.000   0.000   0.100
 S2   O2 #4      S1 #1      O4       18   6  18  32     0      84.115     0.035   0.000   0.000   0.100
 S2   N1 #9      C1 #10     O1       18   9   3   6     0       9.101     0.400   0.000  16.000   0.000
 S2   N1 #9      C1 #10     C2       18   9   3  37     0    -171.851     0.322   0.000  16.000   0.000
 O1   C1 #10     C2 #11     C3        6   3  37  37     1     178.745     0.001   0.000   1.743   0.000
 O1   C1 #10     C2 #11     C7        6   3  37  37     1      -1.184     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     -48.334     0.000   0.000   0.000   0.000
 O3   S1 #1      O1 #3      C1       32  18   6   3     0      98.756     0.072   0.000   0.000   0.100
 O4   S1 #1      O1 #3      C1       32  18   6   3     0    -130.786     0.092   0.000   0.000   0.100
 O5   S2 #2      N1 #9      C1       32  18   9   3     0    -160.578     0.000   0.000   0.000   0.000
 O6   S2 #2      N1 #9      C1       32  18   9   3     0      65.903     0.000   0.000   0.000   0.000
 N1   C1 #10     C2 #11     C3        9   3  37  37     1      -0.417     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       0.148     0.000   0.000   7.000   0.000
 C1   C2 #11     C7 #16     C6        3  37  37  37     0     179.876     0.000   0.000   7.000   0.000
 C1   C2 #11     C7 #16     H7        3  37  37   5     0      -0.212     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    -179.980     0.000   0.000   7.000   0.000
 C2   C7 #16     C6 #15     C5       37  37  37  37     0       0.015     0.000   0.000   7.000   0.000
 C2   C7 #16     C6 #15     H6       37  37  37   5     0     179.991     0.000   0.000   7.000   0.000
 C3   C2 #11     C7 #16     C6       37  37  37  37     0      -0.054     0.000   0.000   7.000   0.000
 C3   C2 #11     C7 #16     H7       37  37  37   5     0     179.858     0.000   0.000   7.000   0.000
 C3   C4 #13     C5 #14     C6       37  37  37  37     0      -0.030     0.000   0.000   7.000   0.000
 C3   C4 #13     C5 #14     H5       37  37  37   5     0    -179.979     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       0.027     0.000   0.000   7.000   0.000
 C4   C5 #14     C6 #15     H6       37  37  37   5     0    -179.949     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    -179.899     0.000   0.000   7.000   0.000
 C6   C5 #14     C4 #13     H4       37  37  37   5     0     179.941     0.000   0.000   7.000   0.000
 C7   C2 #11     C3 #12     H3       37  37  37   5     0    -179.920     0.000   0.000   7.000   0.000
 C7   C6 #15     C5 #14     H5       37  37  37   5     0     179.976     0.000   0.000   7.000   0.000
 H3   C3 #12     C4 #13     H4        5  37  37   5     0      -0.009     0.000   0.000   7.000   0.000
 H4   C4 #13     C5 #14     H5        5  37  37   5     0      -0.008     0.000   0.000   7.000   0.000
 H5   C5 #14     C6 #15     H6        5  37  37   5     0       0.000     0.000   0.000   7.000   0.000
 H6   C6 #15     C7 #16     H7        5  37  37   5     0       0.076     0.000   0.000   7.000   0.000

   TOTAL TORSION STRAIN ENERGY =     3.5776


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

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
  -273.449    22.279    46.307   -24.028  -295.730     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  -69.590  3.830  0.136 
 O4 #6      S2 #2       3.373    0.034    0.654   -0.620  -79.053  3.830  0.136 
 O5 #7      S1 #1       3.927   -0.132    0.098   -0.230  -67.870  3.830  0.136 
 O6 #8      S1 #1       3.101    0.651    1.719   -1.068  -85.660  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   44.067  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   34.164  3.709  0.073 
 C1 #10     O2 #4       2.768    1.503    2.543   -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  -22.473  3.823  0.068 
 C1 #10     O6 #8       3.043    0.443    1.044   -0.601  -26.895  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    5.677   -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    4.025    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    3.984    5.843   -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    0.852   -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    0.330    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   -1.628  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>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


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

 New Subject Molecule:
                                                                       9832115501

 
 
 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>  # 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>  # 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>  # 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>  # 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>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)    -35.97705
 
 Bond Stretching          3.21524
 Angle Bending           11.18524
 Out-of-Plane Bending    -0.91836
 Stretch-Bend             0.06065
 Bond Torsion
     Rotatable Bonds     16.13713
     Ring Bonds           0.00000
     Total Torsion       16.13713
 Nonbonded
     vdW Repulsion       61.38392
     vdW Attraction     -33.51235
     Net vdW             27.87157
 Electrostatic          -93.52851
 
     RMS gradient =  2.31E-02 Kcal/A
 OPTIMOL>  # anal
 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      1.017    1.028   -0.011     0.060     6.163
 N1 #1      H3 #17        34   36     0      1.054    1.028    0.026     0.295     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     0.843     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     0.056    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     0.366     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     0.139     9.756
 C7 #12     O4 #14        41   32     0      1.271    1.261    0.010     0.073     9.756

      TOTAL BOND STRAIN ENERGY =     3.2152


 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     111.629    111.206      0.423      0.002      0.576
 C1   N1 #1      H2     1   34   36    0     118.780    111.206      7.574      0.686      0.576
 C1   N1 #1      H3     1   34   36    0     111.736    111.206      0.530      0.004      0.576
 H1   N1 #1      H2    36   34   36    0     108.423    107.787      0.636      0.005      0.578
 H1   N1 #1      H3    36   34   36    0      96.658    107.787    -11.129      1.691      0.578
 H2   N1 #1      H3    36   34   36    0     107.281    107.787     -0.506      0.003      0.578
 N1   C1 #2      C2    34    1    1    0     108.518    106.493      2.025      0.104      1.179
 N1   C1 #2      C3    34    1    3    0     113.153    107.871      5.282      0.672      1.141
 N1   C1 #2      H7    34    1    5    0     105.855    106.224     -0.369      0.003      0.872
 C2   C1 #2      C3     1    1    3    0     112.246    107.517      4.729      0.368      0.777
 C2   C1 #2      H7     1    1    5    0     109.282    110.549     -1.267      0.023      0.636
 C3   C1 #2      H7     3    1    5    0     107.537    108.385     -0.848      0.010      0.650
 C1   C2 #3      H4     1    1    5    0     110.666    110.549      0.117      0.000      0.636
 C1   C2 #3      H5     1    1    5    0     111.901    110.549      1.352      0.025      0.636
 C1   C2 #3      H6     1    1    5    0     110.884    110.549      0.335      0.002      0.636
 H4   C2 #3      H5     5    1    5    0     107.545    108.836     -1.291      0.019      0.516
 H4   C2 #3      H6     5    1    5    0     107.911    108.836     -0.925      0.010      0.516
 H5   C2 #3      H6     5    1    5    0     107.766    108.836     -1.070      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     116.418    112.735      3.683      0.285      0.984
 O1   C3 #4      N2     7    3   10    0     122.502    127.152     -4.650      0.444      0.907
 C3   N2 #6      C4     3   10    1    0     121.343    119.600      1.743      0.054      0.821
 C3   N2 #6      H8     3   10   28    0     116.222    120.277     -4.055      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     107.529    102.655      4.874      0.319      0.634
 N2   C4 #7      H9    10    1    5    0     107.948    107.646      0.302      0.001      0.740
 N2   C4 #7      H10   10    1    5    0     112.123    107.646      4.477      0.315      0.740
 C5   C4 #7      H9     3    1    5    0     109.043    108.385      0.658      0.006      0.650
 C5   C4 #7      H10    3    1    5    0     110.674    108.385      2.289      0.073      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     123.904    127.152     -3.248      0.215      0.907
 C5   N3 #10     C6     3   10    1    0     115.909    119.600     -3.691      0.252      0.821
 C5   N3 #10     H11    3   10   28    0     114.942    120.277     -5.335      0.372      0.575
 C6   N3 #10     H11    1   10   28    0     112.263    120.066     -7.803      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     110.215    107.646      2.569      0.105      0.740
 N3   C6 #11     H13   10    1    5    0     107.318    107.646     -0.328      0.002      0.740
 C7   C6 #11     H12   41    1    5    0     110.020    108.904      1.116      0.014      0.525
 C7   C6 #11     H13   41    1    5    0     110.130    108.904      1.226      0.017      0.525
 H12  C6 #11     H13    5    1    5    0     109.064    108.836      0.228      0.001      0.516
 C6   C7 #12     O3     1   41   32    0     118.923    114.689      4.234      0.461      1.209
 C6   C7 #12     O4     1   41   32    0     117.939    114.689      3.250      0.274      1.209
 O3   C7 #12     O4    32   41   32    0     121.404    130.600     -9.196      2.330      1.181

     TOTAL ANGLE STRAIN ENERGY =    11.1852


 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     111.629      0.423     -0.004     -0.001      0.160
 H1   N1 #1      C1    36   34    1    0     111.629      0.423      0.023      0.000     -0.009
 C1   N1 #1      H2     1   34   36    0     118.780      7.574     -0.004     -0.011      0.160
 H2   N1 #1      C1    36   34    1    0     118.780      7.574     -0.011      0.002     -0.009
 C1   N1 #1      H3     1   34   36    0     111.736      0.530     -0.004     -0.001      0.160
 H3   N1 #1      C1    36   34    1    0     111.736      0.530      0.026      0.000     -0.009
 H1   N1 #1      H2    36   34   36    0     108.423      0.636      0.023      0.003      0.087
 H2   N1 #1      H1    36   34   36    0     108.423      0.636     -0.011     -0.002      0.087
 H1   N1 #1      H3    36   34   36    0      96.658    -11.129      0.023     -0.057      0.087
 H3   N1 #1      H1    36   34   36    0      96.658    -11.129      0.026     -0.064      0.087
 H2   N1 #1      H3    36   34   36    0     107.281     -0.506     -0.011      0.001      0.087
 H3   N1 #1      H2    36   34   36    0     107.281     -0.506      0.026     -0.003      0.087
 N1   C1 #2      C2    34    1    1    0     108.518      2.025     -0.004     -0.008      0.436
 C2   C1 #2      N1     1    1   34    0     108.518      2.025      0.013      0.016      0.236
 N1   C1 #2      C3    34    1    3    0     113.153      5.282     -0.004     -0.015      0.300
 C3   C1 #2      N1     3    1   34    0     113.153      5.282      0.056      0.222      0.300
 N1   C1 #2      H7    34    1    5    0     105.855     -0.369     -0.004      0.001      0.342
 H7   C1 #2      N1     5    1   34    0     105.855     -0.369      0.003      0.000     -0.003
 C2   C1 #2      C3     1    1    3    0     112.246      4.729      0.013      0.033      0.211
 C3   C1 #2      C2     3    1    1    0     112.246      4.729      0.056      0.061      0.092
 C2   C1 #2      H7     1    1    5    0     109.282     -1.267      0.013     -0.009      0.227
 H7   C1 #2      C2     5    1    1    0     109.282     -1.267      0.003     -0.001      0.070
 C3   C1 #2      H7     3    1    5    0     107.537     -0.848      0.056     -0.019      0.157
 H7   C1 #2      C3     5    1    3    0     107.537     -0.848      0.003     -0.001      0.115
 C1   C2 #3      H4     1    1    5    0     110.666      0.117      0.013      0.001      0.227
 H4   C2 #3      C1     5    1    1    0     110.666      0.117      0.002      0.000      0.070
 C1   C2 #3      H5     1    1    5    0     111.901      1.352      0.013      0.010      0.227
 H5   C2 #3      C1     5    1    1    0     111.901      1.352      0.003      0.001      0.070
 C1   C2 #3      H6     1    1    5    0     110.884      0.335      0.013      0.003      0.227
 H6   C2 #3      C1     5    1    1    0     110.884      0.335      0.002      0.000      0.070
 H4   C2 #3      H5     5    1    5    0     107.545     -1.291      0.002     -0.001      0.115
 H5   C2 #3      H4     5    1    5    0     107.545     -1.291      0.003     -0.001      0.115
 H4   C2 #3      H6     5    1    5    0     107.911     -0.925      0.002     -0.001      0.115
 H6   C2 #3      H4     5    1    5    0     107.911     -0.925      0.002     -0.001      0.115
 H5   C2 #3      H6     5    1    5    0     107.766     -1.070      0.003     -0.001      0.115
 H6   C2 #3      H5     5    1    5    0     107.766     -1.070      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     116.418      3.683      0.056      0.115      0.223
 N2   C3 #4      C1    10    3    1    0     116.418      3.683      0.010      0.071      0.732
 O1   C3 #4      N2     7    3   10    0     122.502     -4.650      0.008     -0.070      0.771
 N2   C3 #4      O1    10    3    7    0     122.502     -4.650      0.010     -0.043      0.353
 C3   N2 #6      C4     3   10    1    0     121.343      1.743      0.010      0.016      0.340
 C4   N2 #6      C3     1   10    3    0     121.343      1.743      0.030     -0.003     -0.021
 C3   N2 #6      H8     3   10   28    0     116.222     -4.055      0.010     -0.015      0.137
 H8   N2 #6      C3    28   10    3    0     116.222     -4.055      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     107.529      4.874      0.030      0.071      0.195
 C5   C4 #7      N2     3    1   10    0     107.529      4.874      0.036      0.017      0.038
 N2   C4 #7      H9    10    1    5    0     107.948      0.302      0.030      0.006      0.261
 H9   C4 #7      N2     5    1   10    0     107.948      0.302      0.001      0.000      0.043
 N2   C4 #7      H10   10    1    5    0     112.123      4.477      0.030      0.088      0.261
 H10  C4 #7      N2     5    1   10    0     112.123      4.477      0.000      0.000      0.043
 C5   C4 #7      H9     3    1    5    0     109.043      0.658      0.036      0.009      0.157
 H9   C4 #7      C5     5    1    3    0     109.043      0.658      0.001      0.000      0.115
 C5   C4 #7      H10    3    1    5    0     110.674      2.289      0.036      0.033      0.157
 H10  C4 #7      C5     5    1    3    0     110.674      2.289      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     123.904     -3.248      0.006     -0.036      0.771
 N3   C5 #8      O2    10    3    7    0     123.904     -3.248      0.019     -0.054      0.353
 C5   N3 #10     C6     3   10    1    0     115.909     -3.691      0.019     -0.059      0.340
 C6   N3 #10     C5     1   10    3    0     115.909     -3.691      0.035      0.007     -0.021
 C5   N3 #10     H11    3   10   28    0     114.942     -5.335      0.019     -0.034      0.137
 H11  N3 #10     C5    28   10    3    0     114.942     -5.335      0.001     -0.001      0.066
 C6   N3 #10     H11    1   10   28    0     112.263     -7.803      0.035     -0.107      0.155
 H11  N3 #10     C6    28   10    1    0     112.263     -7.803      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     110.215      2.569      0.035      0.059      0.261
 H12  C6 #11     N3     5    1   10    0     110.215      2.569      0.001      0.000      0.043
 N3   C6 #11     H13   10    1    5    0     107.318     -0.328      0.035     -0.008      0.261
 H13  C6 #11     N3     5    1   10    0     107.318     -0.328      0.001      0.000      0.043
 C7   C6 #11     H12   41    1    5    0     110.020      1.116      0.025      0.008      0.118
 H12  C6 #11     C7     5    1   41    0     110.020      1.116      0.001      0.000      0.093
 C7   C6 #11     H13   41    1    5    0     110.130      1.226      0.025      0.009      0.118
 H13  C6 #11     C7     5    1   41    0     110.130      1.226      0.001      0.000      0.093
 H12  C6 #11     H13    5    1    5    0     109.064      0.228      0.001      0.000      0.115
 H13  C6 #11     H12    5    1    5    0     109.064      0.228      0.001      0.000      0.115
 C6   C7 #12     O3     1   41   32    0     118.923      4.234      0.025      0.132      0.503
 O3   C7 #12     C6    32   41    1    0     118.923      4.234      0.014      0.143      0.943
 C6   C7 #12     O4     1   41   32    0     117.939      3.250      0.025      0.101      0.503
 O4   C7 #12     C6    32   41    1    0     117.939      3.250      0.010      0.080      0.943
 O3   C7 #12     O4    32   41   32    0     121.404     -9.196      0.014     -0.215      0.652
 O4   C7 #12     O3    32   41   32    0     121.404     -9.196      0.010     -0.156      0.652

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.0606


 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         0.081       0.000      0.129
 C1   C3   N2   O1 #5          1  3 10  7        -0.077       0.000      0.129
 O1   C3   N2   C1 #2          7  3 10  1         0.082       0.000      0.129
 C3   N2   C4   H8 #22         3 10  1 28        31.652      -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        -7.199       0.147      0.129
 C4   C5   N3   O2 #9          1  3 10  7         6.656       0.125      0.129
 O2   C5   N3   C4 #7          7  3 10  1        -7.354       0.153      0.129
 C5   N3   C6   H11 #25        3 10  1 28       -40.990      -0.737     -0.020
 C5   N3   H11  C6 #11         3 10 28  1        40.593      -0.722     -0.020
 C6   N3   H11  C5 #8          1 10 28  3       -39.608      -0.688     -0.020
 C6   C7   O3   O4 #14         1 41 32 32       -13.028       0.662      0.178
 C6   C7   O4   O3 #13         1 41 32 32        12.906       0.650      0.178
 O3   C7   O4   C6 #11        32 41 32  1       -13.366       0.697      0.178

     TOTAL OUT-OF-PLANE STRAIN ENERGY =    -0.9184


 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      58.953     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     107.744     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     174.649     0.065   0.647   6.159   0.507
 C1   C3 #4      N2 #6      H8        1   3  10  28     0      30.450     1.872  -0.294   5.805   1.342
 C2   C1 #2      N1 #1      H1        1   1  34  36     0     -68.998     0.010   0.000   0.000   0.187
 C2   C1 #2      N1 #1      H2        1   1  34  36     0      58.280     0.000   0.000   0.000   0.187
 C2   C1 #2      N1 #1      H3        1   1  34  36     0    -175.997     0.002   0.000   0.000   0.187
 C2   C1 #2      C3 #4      O1        1   1   3   7     0    -129.018     0.544   0.825   0.139   0.325
 C2   C1 #2      C3 #4      N2        1   1   3  10     0      51.072    -0.007  -0.927   1.112   1.388
 C3   C1 #2      N1 #1      H1        3   1  34  36     0      56.274     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     -50.725     0.014   0.000   0.000   0.250
 C3   C1 #2      C2 #3      H4        3   1   1   5     0      53.076    -0.168  -0.256   0.058   0.000
 C3   C1 #2      C2 #3      H5        3   1   1   5     0     -66.850    -0.129  -0.256   0.058   0.000
 C3   C1 #2      C2 #3      H6        3   1   1   5     0     172.793     0.000  -0.256   0.058   0.000
 C3   N2 #6      C4 #7      C5        3  10   1   3     0    -106.589     0.102   3.100  -2.529   1.494
 C3   N2 #6      C4 #7      H9        3  10   1   5     0     135.896     0.382  -2.099   1.363   0.021
 C3   N2 #6      C4 #7      H10       3  10   1   5     0      15.286    -1.949  -2.099   1.363   0.021
 O1   C3 #4      C1 #2      H7        7   3   1   5     0      -8.792     0.914   0.659  -1.407   0.308
 O1   C3 #4      N2 #6      C4        7   3  10   1     0      -5.260    -0.410  -0.319   6.294  -0.147
 O1   C3 #4      N2 #6      H8        7   3  10  28     0    -149.459     1.151   1.435   4.975  -0.454
 N2   C3 #4      C1 #2      H7       10   3   1   5     0     171.298     0.018  -0.412   0.693   0.087
 N2   C4 #7      C5 #8      O2       10   1   3   7     0     -99.587     4.424   0.338   2.772   2.145
 N2   C4 #7      C5 #8      N3       10   1   3  10     0      72.556     0.543   0.548   0.000   1.795
 C4   C5 #8      N3 #10     C6        1   3  10   1     0    -126.092     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      78.469     0.216   0.000   0.000   1.000
 C5   N3 #10     C6 #11     H12       3  10   1   5     0     -43.046    -1.178  -2.099   1.363   0.021
 C5   N3 #10     C6 #11     H13       3  10   1   5     0    -161.693     0.086  -2.099   1.363   0.021
 O2   C5 #8      C4 #7      H9        7   3   1   5     0      17.214     0.771   0.659  -1.407   0.308
 O2   C5 #8      C4 #7      H10       7   3   1   5     0     137.641    -0.306   0.659  -1.407   0.308
 O2   C5 #8      N3 #10     C6        7   3  10   1     0      45.880     2.954  -0.319   6.294  -0.147
 O2   C5 #8      N3 #10     H11       7   3  10  28     0     179.545     0.000   1.435   4.975  -0.454
 N3   C5 #8      C4 #7      H9       10   3   1   5     0    -170.644     0.021  -0.412   0.693   0.087
 N3   C5 #8      C4 #7      H10      10   3   1   5     0     -50.217     0.077  -0.412   0.693   0.087
 N3   C6 #11     C7 #12     O3       10   1  41  32     0     -75.652     0.563   0.000   0.600   0.000
 N3   C6 #11     C7 #12     O4       10   1  41  32     0      89.565     0.600   0.000   0.600   0.000
 C7   C6 #11     N3 #10     H11      41   1  10  28     0     -56.396     0.003   0.000   0.000   0.300
 O3   C7 #12     C6 #11     H12      32  41   1   5     0      45.980    -0.014   0.000   0.000  -0.106
 O3   C7 #12     C6 #11     H13      32  41   1   5     0     166.232    -0.013   0.000   0.000  -0.106
 O4   C7 #12     C6 #11     H12      32  41   1   5     0    -148.803    -0.056   0.000   0.000  -0.106
 O4   C7 #12     C6 #11     H13      32  41   1   5     0     -28.551    -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     -58.923     0.000   0.000   0.000   0.259
 H3   N1 #1      C1 #2      H7       36  34   1   5     0      66.799     0.008   0.000   0.000   0.259
 H4   C2 #3      C1 #2      H7        5   1   1   5     0     -66.133    -0.952   0.284  -1.386   0.314
 H5   C2 #3      C1 #2      H7        5   1   1   5     0     173.941    -0.007   0.284  -1.386   0.314
 H6   C2 #3      C1 #2      H7        5   1   1   5     0      53.584    -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     160.515     0.048  -0.616   0.000   0.274
 H11  N3 #10     C6 #11     H12      28  10   1   5     0    -177.912     0.001  -0.616   0.000   0.274
 H11  N3 #10     C6 #11     H13      28  10   1   5     0      63.441    -0.443  -0.616   0.000   0.274

   TOTAL TORSION STRAIN ENERGY =    16.1371


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

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
   -49.520    27.872    61.384   -33.512   -93.529    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   35.252  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   -0.353   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   43.820  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   -9.410  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       3.982   -0.060    0.033   -0.093  -42.527  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   40.580  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    4.456    6.500   -2.045  100.124  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  -51.370  3.823  0.068 
 O3 #13     N2 #6       2.857    0.965    1.830   -0.864   75.052  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  -48.572  3.823  0.068 
 O4 #14     O1 #5       3.818   -0.065    0.031   -0.096   44.043  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    0.578   -0.437   50.722  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       2.748    0.087    0.303   -0.215   22.795  3.299  0.033 
 H1 #15     C7 #12      2.272    1.377    2.104   -0.727   58.310  3.299  0.033 
 H1 #15     O3 #13      1.574    1.805    2.526   -0.721  -82.826  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   23.099  3.299  0.033 
 H3 #17     C7 #12      2.301    1.202    1.872   -0.670   57.580  3.299  0.033 
 H3 #17     O3 #13      2.474   -0.019    0.021   -0.039  -53.286  2.494  0.019 
 H3 #17     O4 #14      1.596    1.598    2.259   -0.661  -81.731  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  -36.053  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      2.843    0.032    0.204   -0.173   38.485  3.299  0.033 
 H8 #22     O3 #13      2.091    0.042    0.160   -0.117  -51.640  2.494  0.019 
 H8 #22     H1 #15      2.283    0.011    0.115   -0.104   23.697  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   23.354  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    0.250    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>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


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

 New Subject Molecule:
                                                                       9832115501

 
 
 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>  # 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>  # 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>  # 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>  # 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>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     36.83909
 
 Bond Stretching          0.31450
 Angle Bending            1.99899
 Out-of-Plane Bending     1.63372
 Stretch-Bend            -0.20091
 Bond Torsion
     Rotatable Bonds      1.47799
     Ring Bonds           0.00000
     Total Torsion        1.47799
 Nonbonded
     vdW Repulsion        7.68460
     vdW Attraction      -4.64097
     Net vdW              3.04364
 Electrostatic           28.57116
 
     RMS gradient =  2.66E-02 Kcal/A
 OPTIMOL>  # anal
 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     0.121     9.756
 C1 #1      O2 #5         41   32     0      1.268    1.261    0.007     0.030     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     0.004     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 =     0.3145


 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     115.260    114.689      0.571      0.009      1.209
 C2   C1 #1      O2     1   41   32    0     117.528    114.689      2.839      0.209      1.209
 O1   C1 #1      O2    32   41   32    0     126.509    130.600     -4.091      0.446      1.181
 C1   C2 #2      C3    41    1   41    0     110.294    105.400      4.894      0.549      1.082
 C1   C2 #2      H21   41    1    5    0     110.886    108.904      1.982      0.045      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     108.810    108.904     -0.094      0.000      0.525
 C3   C2 #2      H22   41    1    5    0     110.885    108.904      1.981      0.045      0.525
 H21  C2 #2      H22    5    1    5    0     107.115    108.836     -1.721      0.034      0.516
 C2   C3 #3      O3     1   41   32    0     115.260    114.689      0.571      0.009      1.209
 C2   C3 #3      O4     1   41   32    0     117.526    114.689      2.837      0.209      1.209
 O3   C3 #3      O4    32   41   32    0     126.509    130.600     -4.091      0.446      1.181

     TOTAL ANGLE STRAIN ENERGY =     1.9990


 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     115.260      0.571     -0.003     -0.003      0.503
 O1   C1 #1      C2    32   41    1    0     115.260      0.571      0.013      0.018      0.943
 C2   C1 #1      O2     1   41   32    0     117.528      2.839     -0.003     -0.012      0.503
 O2   C1 #1      C2    32   41    1    0     117.528      2.839      0.007      0.044      0.943
 O1   C1 #1      O2    32   41   32    0     126.509     -4.091      0.013     -0.089      0.652
 O2   C1 #1      O1    32   41   32    0     126.509     -4.091      0.007     -0.044      0.652
 C1   C2 #2      C3    41    1   41    0     110.294      4.894     -0.003     -0.013      0.300
 C3   C2 #2      C1    41    1   41    0     110.294      4.894     -0.003     -0.013      0.300
 C1   C2 #2      H21   41    1    5    0     110.886      1.982     -0.003     -0.002      0.118
 H21  C2 #2      C1     5    1   41    0     110.886      1.982      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     108.810     -0.094     -0.003      0.000      0.118
 H21  C2 #2      C3     5    1   41    0     108.810     -0.094      0.003      0.000      0.093
 C3   C2 #2      H22   41    1    5    0     110.885      1.981     -0.003     -0.002      0.118
 H22  C2 #2      C3     5    1   41    0     110.885      1.981      0.003      0.001      0.093
 H21  C2 #2      H22    5    1    5    0     107.115     -1.721      0.003     -0.002      0.115
 H22  C2 #2      H21    5    1    5    0     107.115     -1.721      0.003     -0.002      0.115
 C2   C3 #3      O3     1   41   32    0     115.260      0.571     -0.003     -0.002      0.503
 O3   C3 #3      C2    32   41    1    0     115.260      0.571      0.013      0.018      0.943
 C2   C3 #3      O4     1   41   32    0     117.526      2.837     -0.003     -0.012      0.503
 O4   C3 #3      C2    32   41    1    0     117.526      2.837      0.007      0.045      0.943
 O3   C3 #3      O4    32   41   32    0     126.509     -4.091      0.013     -0.088      0.652
 O4   C3 #3      O3    32   41   32    0     126.509     -4.091      0.007     -0.045      0.652

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.2009


 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        -7.952       0.247      0.178
 C2   C1   O2   O1 #4          1 41 32 32         8.110       0.257      0.178
 O1   C1   O2   C2 #2         32 41 32  1        -8.955       0.313      0.178
 C2   C3   O3   O4 #7          1 41 32 32        -7.957       0.247      0.178
 C2   C3   O4   O3 #6          1 41 32 32         8.116       0.257      0.178
 O3   C3   O4   C2 #2         32 41 32  1        -8.961       0.313      0.178

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     1.6337


 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     120.864     0.442   0.000   0.600   0.000
 C1   C2 #2      C3 #3      O4       41   1  41  32     0     -68.116     0.517   0.000   0.600   0.000
 C3   C2 #2      C1 #1      O1       41   1  41  32     0     120.864     0.442   0.000   0.600   0.000
 C3   C2 #2      C1 #1      O2       41   1  41  32     0     -68.111     0.517   0.000   0.600   0.000
 O1   C1 #1      C2 #2      H21      32  41   1   5     0       0.264    -0.106   0.000   0.000  -0.106
 O1   C1 #1      C2 #2      H22      32  41   1   5     0    -117.300    -0.105   0.000   0.000  -0.106
 O2   C1 #1      C2 #2      H21      32  41   1   5     0     171.289    -0.005   0.000   0.000  -0.106
 O2   C1 #1      C2 #2      H22      32  41   1   5     0      53.725    -0.003   0.000   0.000  -0.106
 O3   C3 #3      C2 #2      H21      32  41   1   5     0    -117.299    -0.105   0.000   0.000  -0.106
 O3   C3 #3      C2 #2      H22      32  41   1   5     0       0.265    -0.106   0.000   0.000  -0.106
 O4   C3 #3      C2 #2      H21      32  41   1   5     0      53.721    -0.003   0.000   0.000  -0.106
 O4   C3 #3      C2 #2      H22      32  41   1   5     0     171.284    -0.005   0.000   0.000  -0.106

   TOTAL TORSION STRAIN ENERGY =     1.4780


 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    0.599    1.278   -0.678  -66.899  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   73.675  3.620  0.076 
 O4 #7      C1 #1       2.986    0.599    1.278   -0.678  -66.898  3.823  0.068 
 O4 #7      O1 #4       3.601   -0.076    0.082   -0.158   73.674  3.620  0.076 
 O4 #7      O2 #5       3.617   -0.076    0.077   -0.153   73.343  3.620  0.076 
 H21 #8     O1 #4       2.444    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>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


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

 New Subject Molecule:
                                                                       9832115501

 
 
 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>  # 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>  # 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>  # 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>  # 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>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     33.08425
 
 Bond Stretching          4.08626
 Angle Bending           27.26976
 Out-of-Plane Bending    -1.40333
 Stretch-Bend             0.25955
 Bond Torsion
     Rotatable Bonds      9.25426
     Ring Bonds           6.67996
     Total Torsion       15.93422
 Nonbonded
     vdW Repulsion       85.59581
     vdW Attraction     -56.32470
     Net vdW             29.27111
 Electrostatic          -42.33332
 
     RMS gradient =  1.49E-02 Kcal/A
 OPTIMOL>  # anal
 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     0.171    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     0.002    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     0.220     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     0.263     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     0.007     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      1.436    1.445   -0.009     0.040     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     0.365     4.539
 C1 #18     H11 #34        1    5     0      1.095    1.093    0.002     0.002     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     0.399     4.539
 C3 #20     C7 #24         2    3     1      1.492    1.468    0.024     0.179     4.565
 C4 #21     C5 #22        20   20     0      1.561    1.526    0.035     0.301     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     0.144     3.298
 C5 #22     H51 #38       20    5     0      1.098    1.093    0.005     0.009     4.852
 C8 #25     C9 #26         3    3     1      1.532    1.489    0.043     0.546     4.418
 C9 #26     C11 #28        3   64     1      1.467    1.431    0.036     0.461     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 =     4.0863


 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      93.176     94.913     -1.737      0.091      1.366
 C12  S2 #2      C13   63   44   63    0      89.707     88.495      1.212      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     102.397    111.948     -9.551      1.244      0.583
 N3   O5 #8      C10    9    6    1    0     108.377    106.496      1.881      0.125      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     130.384    120.703      9.681      1.916      1.000
 C4   N1 #9      C6    20   10    3    4      96.716     93.349      3.367      0.333      1.371
 C5   N2 #10     C8    20   10    3    0     121.393    122.540     -1.147      0.027      0.936
 C5   N2 #10     H21   20   10   28    0     120.804    123.394     -2.590      0.083      0.555
 C8   N2 #10     H21    3   10   28    0     115.996    120.277     -4.281      0.238      0.575
 O5   N3 #11     C9     6    9    3    0     112.901    106.872      6.029      1.205      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     117.331    116.188      1.143      0.019      0.670
 H510 N5 #13     H520  28   40   28    0     113.803    109.160      4.643      0.256      0.560
 N7   N6 #14     C15   65   39   63    0     109.411    112.087     -2.676      0.205      1.284
 N7   N6 #14     C16   65   39    1    0     120.679    118.049      2.630      0.165      1.111
 C15  N6 #14     C16   63   39    1    0     129.910    123.380      6.530      0.762      0.854
 N6   N7 #15     N8    39   65   66    0     105.124    106.360     -1.236      0.054      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     105.846    106.735     -0.889      0.025      1.406
 S1   C1 #18     C2    15    1    2    0     112.872    109.560      3.312      0.253      1.078
 S1   C1 #18     H11   15    1    5    0     105.889    109.609     -3.720      0.179      0.576
 S1   C1 #18     H12   15    1    5    0     109.236    109.609     -0.373      0.002      0.576
 C2   C1 #18     H11    2    1    5    0     110.184    110.292     -0.108      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     107.991    108.836     -0.845      0.008      0.516
 C1   C2 #19     C3     1    2    2    0     122.225    122.141      0.084      0.000      0.672
 C1   C2 #19     C14    1    2    1    0     114.381    118.043     -3.662      0.227      0.752
 C3   C2 #19     C14    2    2    1    0     123.314    122.141      1.173      0.020      0.672
 N1   C3 #20     C2    10    2    2    0     121.780    120.828      0.952      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     122.738    111.297     11.441      1.439      0.545
 S1   C4 #21     N1    15   20   10    0     108.604    109.525     -0.921      0.022      1.170
 S1   C4 #21     C5    15   20   20    0     117.925    109.793      8.132      1.447      1.058
 S1   C4 #21     H41   15   20    5    0     114.188    114.339     -0.151      0.000      0.562
 N1   C4 #21     C5    10   20   20    4      86.977     87.497     -0.520      0.009      1.468
 N1   C4 #21     H41   10   20    5    0     112.759    112.010      0.749      0.008      0.663
 C5   C4 #21     H41   20   20    5    0     113.186    113.940     -0.754      0.007      0.564
 N2   C5 #22     C4    10   20   20    0     118.931    113.170      5.761      0.721      1.032
 N2   C5 #22     C6    10   20    3    0     116.013    113.988      2.025      0.090      1.016
 N2   C5 #22     H51   10   20    5    0     110.316    112.010     -1.694      0.042      0.663
 C4   C5 #22     C6    20   20    3    4      84.657     88.961     -4.304      0.637      1.524
 C4   C5 #22     H51   20   20    5    0     113.458    113.940     -0.482      0.003      0.564
 C6   C5 #22     H51    3   20    5    0     111.286    112.989     -1.703      0.040      0.624
 O1   C6 #23     N1     7    3   10    0     133.191    127.152      6.039      0.694      0.907
 O1   C6 #23     C5     7    3   20    0     135.928    129.492      6.436      0.618      0.713
 N1   C6 #23     C5    10    3   20    4      90.605     92.724     -2.119      0.134      1.338
 O2   C7 #24     O3     7    3    6    0     121.525    124.425     -2.900      0.217      1.155
 O2   C7 #24     C3     7    3    2    1     126.234    122.623      3.611      0.261      0.936
 O3   C7 #24     C3     6    3    2    1     112.134    106.510      5.624      0.621      0.932
 O4   C8 #25     N2     7    3   10    0     123.973    127.152     -3.179      0.205      0.907
 O4   C8 #25     C9     7    3    3    1     120.983    117.024      3.959      0.307      0.919
 N2   C8 #25     C9    10    3    3    1     114.984    110.421      4.563      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     110.237    108.577      1.660      0.047      0.781
 O5   C10 #27    H1     6    1    5    0     108.384    108.577     -0.193      0.001      0.781
 O5   C10 #27    H2     6    1    5    0     110.232    108.577      1.655      0.046      0.781
 H103 C10 #27    H1     5    1    5    0     108.842    108.836      0.006      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     108.846    108.836      0.010      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     113.378    111.621      1.757      0.069      1.038
 C9   C11 #28    C12    3   64   63    1     125.386    124.890      0.496      0.004      0.828
 S2   C12 #29    C11   44   63   64    0     110.554    108.480      2.074      0.079      0.853
 S2   C12 #29    H121  44   63    5    0     120.253    126.141     -5.888      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     121.582    125.881     -4.299      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     106.908    109.609     -2.701      0.094      0.576
 S3   C14 #31    H142  15    1    5    0     107.581    109.609     -2.028      0.053      0.576
 C2   C14 #31    H141   2    1    5    0     113.998    110.292      3.706      0.185      0.632
 C2   C14 #31    H142   2    1    5    0     108.653    110.292     -1.639      0.038      0.632
 H141 C14 #31    H142   5    1    5    0     106.637    108.836     -2.199      0.056      0.516
 S3   C15 #32    N6    15   63   39    0     123.905    117.958      5.947      0.791      1.064
 S3   C15 #32    N9    15   63   66    0     127.552    124.490      3.062      0.194      0.962
 N6   C15 #32    N9    39   63   66    0     108.541    110.865     -2.324      0.122      1.012
 N6   C16 #33    H4    39    1    5    0     108.714    106.299      2.415      0.102      0.811
 N6   C16 #33    H5    39    1    5    0     108.758    106.299      2.459      0.106      0.811
 N6   C16 #33    H6    39    1    5    0     109.618    106.299      3.319      0.191      0.811
 H4   C16 #33    H5     5    1    5    0     110.711    108.836      1.875      0.039      0.516
 H4   C16 #33    H6     5    1    5    0     109.533    108.836      0.697      0.005      0.516
 H5   C16 #33    H6     5    1    5    0     109.487    108.836      0.651      0.005      0.516

     TOTAL ANGLE STRAIN ENERGY =    27.2698


 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      93.176     -1.737      0.010     -0.013      0.300
 C4   S1 #1      C1    20   15    1    0      93.176     -1.737     -0.005      0.006      0.300
 C12  S2 #2      C13   63   44   63    0      89.707      1.212     -0.003     -0.006      0.591
 C13  S2 #2      C12   63   44   63    0      89.707      1.212     -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     102.397     -9.551     -0.008      0.043      0.215
 H31  O3 #6      C7    24    6    3    0     102.397     -9.551      0.000      0.000      0.064
 N3   O5 #8      C10    9    6    1    0     108.377      1.881      0.005      0.008      0.300
 C10  O5 #8      N3     1    6    9    0     108.377      1.881      0.006      0.008      0.300
 C3   N1 #9      C4     2   10   20    0     125.470     13.926      0.005      0.052      0.300
 C4   N1 #9      C3    20   10    2    0     125.470     13.926     -0.005     -0.056      0.300
 C3   N1 #9      C6     2   10    3    0     130.384      9.681      0.005      0.036      0.300
 C6   N1 #9      C3     3   10    2    0     130.384      9.681     -0.013     -0.094      0.300
 C4   N1 #9      C6    20   10    3    4      96.716      3.367     -0.005     -0.014      0.300
 C6   N1 #9      C4     3   10   20    4      96.716      3.367     -0.013     -0.033      0.300
 C5   N2 #10     C8    20   10    3    0     121.393     -1.147      0.028     -0.024      0.300
 C8   N2 #10     C5     3   10   20    0     121.393     -1.147      0.010     -0.008      0.300
 C5   N2 #10     H21   20   10   28    0     120.804     -2.590      0.028     -0.054      0.300
 H21  N2 #10     C5    28   10   20    0     120.804     -2.590      0.004     -0.002      0.100
 C8   N2 #10     H21    3   10   28    0     115.996     -4.281      0.010     -0.014      0.137
 H21  N2 #10     C8    28   10    3    0     115.996     -4.281      0.004     -0.003      0.066
 O5   N3 #11     C9     6    9    3    0     112.901      6.029      0.005      0.024      0.300
 C9   N3 #11     O5     3    9    6    0     112.901      6.029      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     117.331      1.143     -0.005     -0.005      0.300
 H520 N5 #13     C13   28   40   63    0     117.331      1.143     -0.006     -0.002      0.100
 H510 N5 #13     H520  28   40   28    0     113.803      4.643     -0.004     -0.004      0.094
 H520 N5 #13     H510  28   40   28    0     113.803      4.643     -0.006     -0.006      0.094
 N7   N6 #14     C15   65   39   63    0     109.411     -2.676      0.005     -0.018      0.506
 C15  N6 #14     N7    63   39   65    0     109.411     -2.676      0.000      0.000      0.741
 N7   N6 #14     C16   65   39    1    0     120.679      2.630      0.005      0.011      0.300
 C16  N6 #14     N7     1   39   65    0     120.679      2.630     -0.009     -0.019      0.300
 C15  N6 #14     C16   63   39    1    0     129.910      6.530      0.000      0.000      0.500
 C16  N6 #14     C15    1   39   63    0     129.910      6.530     -0.009     -0.049      0.313
 N6   N7 #15     N8    39   65   66    0     105.124     -1.236      0.005     -0.007      0.397
 N8   N7 #15     N6    66   65   39    0     105.124     -1.236      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     105.846     -0.889      0.007     -0.001      0.077
 C15  N9 #17     N8    63   66   66    0     105.846     -0.889     -0.001      0.001      0.234
 S1   C1 #18     C2    15    1    2    0     112.872      3.312      0.010      0.042      0.500
 C2   C1 #18     S1     2    1   15    0     112.872      3.312      0.035      0.086      0.300
 S1   C1 #18     H11   15    1    5    0     105.889     -3.720      0.010     -0.024      0.255
 H11  C1 #18     S1     5    1   15    0     105.889     -3.720      0.002      0.000      0.018
 S1   C1 #18     H12   15    1    5    0     109.236     -0.373      0.010     -0.002      0.255
 H12  C1 #18     S1     5    1   15    0     109.236     -0.373      0.002      0.000      0.018
 C2   C1 #18     H11    2    1    5    0     110.184     -0.108      0.035     -0.002      0.234
 H11  C1 #18     C2     5    1    2    0     110.184     -0.108      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     107.991     -0.845      0.002     -0.001      0.115
 H12  C1 #18     H11    5    1    5    0     107.991     -0.845      0.002     -0.001      0.115
 C1   C2 #19     C3     1    2    2    0     122.225      0.084      0.035      0.001      0.203
 C3   C2 #19     C1     2    2    1    0     122.225      0.084      0.024      0.001      0.207
 C1   C2 #19     C14    1    2    1    0     114.381     -3.662      0.035     -0.080      0.250
 C14  C2 #19     C1     1    2    1    0     114.381     -3.662      0.036     -0.083      0.250
 C3   C2 #19     C14    2    2    1    0     123.314      1.173      0.024      0.014      0.207
 C14  C2 #19     C3     1    2    2    0     123.314      1.173      0.036      0.022      0.203
 N1   C3 #20     C2    10    2    2    0     121.780      0.952      0.005      0.004      0.300
 C2   C3 #20     N1     2    2   10    0     121.780      0.952      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     122.738     11.441      0.024      0.105      0.155
 C7   C3 #20     C2     3    2    2    2     122.738     11.441      0.024      0.077      0.112
 S1   C4 #21     N1    15   20   10    0     108.604     -0.921     -0.005      0.006      0.500
 N1   C4 #21     S1    10   20   15    0     108.604     -0.921     -0.005      0.004      0.300
 S1   C4 #21     C5    15   20   20    0     117.925      8.132     -0.005     -0.051      0.500
 C5   C4 #21     S1    20   20   15    0     117.925      8.132      0.035      0.214      0.300
 S1   C4 #21     H41   15   20    5    0     114.188     -0.151     -0.005      0.001      0.350
 H41  C4 #21     S1     5   20   15    0     114.188     -0.151      0.003      0.000      0.050
 N1   C4 #21     C5    10   20   20    4      86.977     -0.520     -0.005      0.002      0.300
 C5   C4 #21     N1    20   20   10    4      86.977     -0.520      0.035     -0.014      0.300
 N1   C4 #21     H41   10   20    5    0     112.759      0.749     -0.005     -0.003      0.300
 H41  C4 #21     N1     5   20   10    0     112.759      0.749      0.003      0.001      0.100
 C5   C4 #21     H41   20   20    5    0     113.186     -0.754      0.035     -0.005      0.079
 H41  C4 #21     C5     5   20   20    0     113.186     -0.754      0.003     -0.001      0.101
 N2   C5 #22     C4    10   20   20    0     118.931      5.761      0.028      0.120      0.300
 C4   C5 #22     N2    20   20   10    0     118.931      5.761      0.035      0.152      0.300
 N2   C5 #22     C6    10   20    3    0     116.013      2.025      0.028      0.042      0.300
 C6   C5 #22     N2     3   20   10    0     116.013      2.025      0.025      0.038      0.300
 N2   C5 #22     H51   10   20    5    0     110.316     -1.694      0.028     -0.035      0.300
 H51  C5 #22     N2     5   20   10    0     110.316     -1.694      0.005     -0.002      0.100
 C4   C5 #22     C6    20   20    3    4      84.657     -4.304      0.035     -0.165      0.437
 C6   C5 #22     C4     3   20   20    4      84.657     -4.304      0.025     -0.166      0.607
 C4   C5 #22     H51   20   20    5    0     113.458     -0.482      0.035     -0.003      0.079
 H51  C5 #22     C4     5   20   20    0     113.458     -0.482      0.005     -0.001      0.101
 C6   C5 #22     H51    3   20    5    0     111.286     -1.703      0.025      0.005     -0.049
 H51  C5 #22     C6     5   20    3    0     111.286     -1.703      0.005     -0.004      0.171
 O1   C6 #23     N1     7    3   10    0     133.191      6.039     -0.013     -0.157      0.771
 N1   C6 #23     O1    10    3    7    0     133.191      6.039     -0.013     -0.069      0.353
 O1   C6 #23     C5     7    3   20    0     135.928      6.436     -0.013     -0.187      0.865
 C5   C6 #23     O1    20    3    7    0     135.928      6.436      0.025     -0.074     -0.181
 N1   C6 #23     C5    10    3   20    4      90.605     -2.119     -0.013      0.021      0.300
 C5   C6 #23     N1    20    3   10    4      90.605     -2.119      0.025     -0.040      0.300
 O2   C7 #24     O3     7    3    6    0     121.525     -2.900     -0.005      0.020      0.578
 O3   C7 #24     O2     6    3    7    0     121.525     -2.900     -0.008      0.030      0.494
 O2   C7 #24     C3     7    3    2    1     126.234      3.611     -0.005     -0.034      0.794
 C3   C7 #24     O2     2    3    7    1     126.234      3.611      0.024      0.046      0.214
 O3   C7 #24     C3     6    3    2    1     112.134      5.624     -0.008     -0.055      0.473
 C3   C7 #24     O3     2    3    6    1     112.134      5.624      0.024      0.145      0.429
 O4   C8 #25     N2     7    3   10    0     123.973     -3.179      0.001     -0.008      0.771
 N2   C8 #25     O4    10    3    7    0     123.973     -3.179      0.010     -0.027      0.353
 O4   C8 #25     C9     7    3    3    1     120.983      3.959      0.001      0.011      0.866
 C9   C8 #25     O4     3    3    7    1     120.983      3.959      0.043     -0.040     -0.093
 N2   C8 #25     C9    10    3    3    1     114.984      4.563      0.010      0.033      0.300
 C9   C8 #25     N2     3    3   10    1     114.984      4.563      0.043      0.149      0.300
 N3   C9 #26     C8     9    3    3    1     122.655      6.951      0.015      0.081      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     110.237      1.660      0.006      0.010      0.436
 H103 C10 #27    O5     5    1    6    0     110.237      1.660      0.001      0.000      0.013
 O5   C10 #27    H1     6    1    5    0     108.384     -0.193      0.006     -0.001      0.436
 H1   C10 #27    O5     5    1    6    0     108.384     -0.193      0.000      0.000      0.013
 O5   C10 #27    H2     6    1    5    0     110.232      1.655      0.006      0.010      0.436
 H2   C10 #27    O5     5    1    6    0     110.232      1.655      0.001      0.000      0.013
 H103 C10 #27    H1     5    1    5    0     108.842      0.006      0.001      0.000      0.115
 H1   C10 #27    H103   5    1    5    0     108.842      0.006      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     108.846      0.010      0.000      0.000      0.115
 H2   C10 #27    H1     5    1    5    0     108.846      0.010      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     113.378      1.757      0.030      0.010      0.078
 C12  C11 #28    N4    63   64   66    0     113.378      1.757      0.008      0.006      0.171
 C9   C11 #28    C12    3   64   63    1     125.386      0.496      0.036      0.013      0.300
 C12  C11 #28    C9    63   64    3    1     125.386      0.496      0.008      0.003      0.300
 S2   C12 #29    C11   44   63   64    0     110.554      2.074     -0.003     -0.010      0.581
 C11  C12 #29    S2    64   63   44    0     110.554      2.074      0.008      0.017      0.426
 S2   C12 #29    H121  44   63    5    0     120.253     -5.888     -0.003      0.022      0.446
 H121 C12 #29    S2     5   63   44    0     120.253     -5.888      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     121.582     -4.299     -0.004      0.023      0.500
 N5   C13 #30    S2    40   63   44    0     121.582     -4.299     -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      0.072      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     106.908     -2.701      0.018     -0.032      0.255
 H141 C14 #31    S3     5    1   15    0     106.908     -2.701     -0.001      0.000      0.018
 S3   C14 #31    H142  15    1    5    0     107.581     -2.028      0.018     -0.024      0.255
 H142 C14 #31    S3     5    1   15    0     107.581     -2.028      0.003      0.000      0.018
 C2   C14 #31    H141   2    1    5    0     113.998      3.706      0.036      0.079      0.234
 H141 C14 #31    C2     5    1    2    0     113.998      3.706     -0.001     -0.001      0.088
 C2   C14 #31    H142   2    1    5    0     108.653     -1.639      0.036     -0.035      0.234
 H142 C14 #31    C2     5    1    2    0     108.653     -1.639      0.003     -0.001      0.088
 H141 C14 #31    H142   5    1    5    0     106.637     -2.199     -0.001      0.001      0.115
 H142 C14 #31    H141   5    1    5    0     106.637     -2.199      0.003     -0.002      0.115
 S3   C15 #32    N6    15   63   39    0     123.905      5.947     -0.008     -0.062      0.500
 N6   C15 #32    S3    39   63   15    0     123.905      5.947      0.000      0.000      0.300
 S3   C15 #32    N9    15   63   66    0     127.552      3.062     -0.008     -0.032      0.500
 N9   C15 #32    S3    66   63   15    0     127.552      3.062     -0.001     -0.003      0.300
 N6   C15 #32    N9    39   63   66    0     108.541     -2.324      0.000      0.000      0.436
 N9   C15 #32    N6    66   63   39    0     108.541     -2.324     -0.001      0.004      0.525
 N6   C16 #33    H4    39    1    5    0     108.714      2.415     -0.009     -0.035      0.607
 H4   C16 #33    N6     5    1   39    0     108.714      2.415      0.000      0.000      0.092
 N6   C16 #33    H5    39    1    5    0     108.758      2.459     -0.009     -0.035      0.607
 H5   C16 #33    N6     5    1   39    0     108.758      2.459      0.000      0.000      0.092
 N6   C16 #33    H6    39    1    5    0     109.618      3.319     -0.009     -0.048      0.607
 H6   C16 #33    N6     5    1   39    0     109.618      3.319      0.000      0.000      0.092
 H4   C16 #33    H5     5    1    5    0     110.711      1.875      0.000      0.000      0.115
 H5   C16 #33    H4     5    1    5    0     110.711      1.875      0.000      0.000      0.115
 H4   C16 #33    H6     5    1    5    0     109.533      0.697      0.000      0.000      0.115
 H6   C16 #33    H4     5    1    5    0     109.533      0.697      0.000      0.000      0.115
 H5   C16 #33    H6     5    1    5    0     109.487      0.651      0.000      0.000      0.115
 H6   C16 #33    H5     5    1    5    0     109.487      0.651      0.000      0.000      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.2595


 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        27.548      -0.333     -0.020
 C3   N1   C6   C4 #21         2 10  3 20       -29.637      -0.385     -0.020
 C4   N1   C6   C3 #20        20 10  3  2        22.288      -0.218     -0.020
 C5   N2   C8   H21 #39       20 10  3 28        13.627      -0.081     -0.020
 C5   N2   H21  C8 #25        20 10 28  3       -13.541      -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        36.938      -0.209     -0.007
 C13  N5   H520 H510 #42      63 40 28 28       -37.952      -0.221     -0.007
 H510 N5   H520 C13 #30       28 40 28 63        36.665      -0.206     -0.007
 N7   N6   C15  C16 #33       65 39 63  1         0.119       0.000      0.020
 N7   N6   C16  C15 #32       65 39  1 63        -0.131       0.000      0.020
 C15  N6   C16  N7 #15        63 39  1 65         0.147       0.000      0.020
 C1   C2   C3   C14 #31        1  2  2  1         2.868       0.005      0.030
 C1   C2   C14  C3 #20         1  2  1  2        -2.664       0.005      0.030
 C3   C2   C14  C1 #18         2  2  1  1         2.903       0.006      0.030
 N1   C3   C2   C7 #24        10  2  2  3         0.220       0.000      0.020
 N1   C3   C7   C2 #19        10  2  3  2        -0.207       0.000      0.020
 C2   C3   C7   N1 #9          2  2  3 10         0.223       0.000      0.020
 O1   C6   N1   C5 #22         7  3 10 20         5.488       0.085      0.129
 O1   C6   C5   N1 #9          7  3 20 10        -5.753       0.094      0.129
 N1   C6   C5   O1 #4         10  3 20  7         3.998       0.045      0.129
 O2   C7   O3   C3 #20         7  3  6  2         3.287       0.030      0.127
 O2   C7   C3   O3 #6          7  3  2  6        -3.474       0.034      0.127
 O3   C7   C3   O2 #5          6  3  2  7         3.025       0.025      0.127
 O4   C8   N2   C9 #26         7  3 10  3         2.544       0.018      0.130
 O4   C8   C9   N2 #10         7  3  3 10        -2.461       0.017      0.130
 N2   C8   C9   O4 #7         10  3  3  7         2.327       0.015      0.130
 N3   C9   C8   C11 #28        9  3  3 64        -1.528       0.007      0.130
 N3   C9   C11  C8 #25         9  3 64  3         1.447       0.006      0.130
 C8   C9   C11  N3 #11         3  3 64  9        -1.487       0.006      0.130
 N4   C11  C9   C12 #29       66 64  3 63        -0.665       0.000      0.040
 N4   C11  C12  C9 #26        66 64 63  3         0.620       0.000      0.040
 C9   C11  C12  N4 #12         3 64 63 66        -0.698       0.000      0.040
 S2   C12  C11  H121 #41      44 63 64  5         0.390       0.000      0.014
 S2   C12  H121 C11 #28       44 63  5 64        -0.423       0.000      0.014
 C11  C12  H121 S2 #2         64 63  5 44         0.471       0.000      0.014
 S2   C13  N4   N5 #13        44 63 66 40         0.944       0.001      0.050
 S2   C13  N5   N4 #12        44 63 40 66        -1.002       0.001      0.050
 N4   C13  N5   S2 #2         66 63 40 44         1.018       0.001      0.050
 S3   C15  N6   N9 #17        15 63 39 66         0.465       0.000      0.050
 S3   C15  N9   N6 #14        15 63 66 39        -0.486       0.000      0.050
 N6   C15  N9   S3 #3         39 63 66 15         0.407       0.000      0.050

     TOTAL OUT-OF-PLANE STRAIN ENERGY =    -1.4033


 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    -151.418     0.000   0.000   0.000   0.000
 S1   C4 #21     N1 #9      C3       15  20  10   2     0     -41.900     0.000   0.000   0.000   0.000
 S1   C4 #21     N1 #9      C6       15  20  10   3     0     110.345     0.000   0.000   0.000   0.000
 S1   C4 #21     C5 #22     N2       15  20  20  10     0      14.441     0.173   0.000   0.000   0.200
 S1   C4 #21     C5 #22     C6       15  20  20   3     0    -102.406     0.160   0.000   0.000   0.200
 S1   C4 #21     C5 #22     H51      15  20  20   5     0     146.686     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     179.515     0.001   0.000   7.000   0.000
 S2   C13 #30    N4 #12     C11      44  63  66  64     0       1.256     0.003   0.000   7.000   0.000
 S2   C13 #30    N5 #13     H510     44  63  40  28     0     161.897     0.348   0.000   3.600   0.000
 S2   C13 #30    N5 #13     H520     44  63  40  28     0      24.465     0.617   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     127.454    -0.626   0.000   0.000  -0.650
 S3   C15 #32    N6 #14     N7       15  63  39  65     0    -179.192     0.001   0.000   4.000   0.000
 S3   C15 #32    N6 #14     C16      15  63  39   1     0       0.652     0.001   0.000   4.000   0.000
 S3   C15 #32    N9 #17     N8       15  63  66  66     0     179.293     0.001   0.000   7.000   0.000
 O1   C6 #23     N1 #9      C3        7   3  10   2     0     -16.207     0.467   0.000   6.000   0.000
 O1   C6 #23     N1 #9      C4        7   3  10  20     0    -166.345     0.334   0.000   6.000   0.000
 O1   C6 #23     C5 #22     N2        7   3  20  10     0      47.011     0.259   0.000   0.400   0.400
 O1   C6 #23     C5 #22     C4        7   3  20  20     0     166.680     0.000   0.000   0.000   0.000
 O1   C6 #23     C5 #22     H51       7   3  20   5     0     -80.200    -0.033   0.000   0.000  -0.131
 O2   C7 #24     O3 #6      H31       7   3   6  24     0      -2.803     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    -131.794     1.160   0.362   1.978   0.000
 O3   C7 #24     C3 #20     N1        6   3   2  10     1    -128.290     1.540   0.000   2.500   0.000
 O3   C7 #24     C3 #20     C2        6   3   2   2     1      51.957     0.794  -0.143   1.466   0.000
 O4   C8 #25     N2 #10     C5        7   3  10  20     0       3.167     0.018   0.000   6.000   0.000
 O4   C8 #25     N2 #10     H21       7   3  10  28     0     167.971     0.188   1.435   4.975  -0.454
 O4   C8 #25     C9 #26     N3        7   3   3   9     1    -131.235     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       2.391     0.028   0.000  16.000   0.000
 O5   N3 #11     C9 #26     C11       6   9   3  64     0    -179.328     0.002   0.000  16.000   0.000
 N1   C3 #20     C2 #19     C1       10   2   2   1     0       8.535     0.264   0.000  12.000   0.000
 N1   C3 #20     C2 #19     C14      10   2   2   1     0    -174.897     0.095   0.000  12.000   0.000
 N1   C4 #21     S1 #1      C1       10  20  15   1     0      60.294     0.000   0.000   0.000   0.336
 N1   C4 #21     C5 #22     N2       10  20  20  10     0     123.927     0.198   0.000   0.000   0.200
 N1   C4 #21     C5 #22     C6       10  20  20   3     4       7.080     0.000   0.000   0.000   0.000
 N1   C4 #21     C5 #22     H51      10  20  20   5     0    -103.828     0.166   0.000   0.000   0.200
 N1   C6 #23     C5 #22     N2       10   3  20  10     0    -127.236    -0.289   0.000   0.000  -0.300
 N1   C6 #23     C5 #22     C4       10   3  20  20     4      -7.567    -0.288   0.000   0.000  -0.300
 N1   C6 #23     C5 #22     H51      10   3  20   5     0     105.553    -0.259   0.000   0.000  -0.300
 N2   C5 #22     C4 #21     H41      10  20  20   5     0    -122.570     0.199   0.000   0.000   0.200
 N2   C8 #25     C9 #26     N3       10   3   3   9     1      51.480     0.367   0.000   0.600   0.000
 N2   C8 #25     C9 #26     C11      10   3   3  64     1    -126.753     0.385   0.000   0.600   0.000
 N3   O5 #8      C10 #27    H103      9   6   1   5     0      60.880     0.000   0.000   0.000   0.200
 N3   O5 #8      C10 #27    H1        9   6   1   5     0     179.908     0.000   0.000   0.000   0.200
 N3   O5 #8      C10 #27    H2        9   6   1   5     0     -61.062     0.000   0.000   0.000   0.200
 N3   C9 #26     C11 #28    N4        9   3  64  66     1      -1.821     0.003   0.000   2.500   0.000
 N3   C9 #26     C11 #28    C12       9   3  64  63     1     178.995     0.001   0.000   2.500   0.000
 N4   C11 #28    C9 #26     C8       66  64   3   3     1     176.506     0.009   0.000   2.500   0.000
 N4   C11 #28    C12 #29    H121     66  64  63   5     0     179.771     0.000   0.000   7.000   0.000
 N4   C13 #30    S2 #2      C12      66  63  44  63     0      -0.948     0.002   0.000   7.000   0.000
 N4   C13 #30    N5 #13     H510     66  63  40  28     0     -16.908     0.305   0.000   3.600   0.000
 N4   C13 #30    N5 #13     H520     66  63  40  28     0    -154.340     0.675   0.000   3.600   0.000
 N5   C13 #30    S2 #2      C12      40  63  44  63     0    -179.839     0.000   0.000   7.000   0.000
 N5   C13 #30    N4 #12     C11      40  63  66  64     0    -179.870     0.000   0.000   7.000   0.000
 N6   N7 #15     N8 #16     N9       39  65  66  66     0       0.182     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      -0.194     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     118.625     0.000   0.000   0.000   0.000
 N7   N6 #14     C16 #33    H5       65  39   1   5     0    -120.752     0.000   0.000   0.000   0.000
 N7   N6 #14     C16 #33    H6       65  39   1   5     0      -1.078     0.000   0.000   0.000   0.000
 N7   N8 #16     N9 #17     C15      65  66  66  63     0       0.007     0.000   0.000   7.000   0.000
 N8   N7 #15     N6 #14     C15      66  65  39  63     0      -0.301     0.000   0.000   4.000   0.000
 N8   N7 #15     N6 #14     C16      66  65  39   1     0     179.838     0.000   0.000   4.000   0.000
 N9   C15 #32    S3 #3      C14      66  63  15   1     0       3.910     0.007   0.000   1.423   0.000
 N9   C15 #32    N6 #14     C16      66  63  39   1     0    -179.838     0.000   0.000   4.000   0.000
 C1   S1 #1      C4 #21     C5        1  15  20  20     0     156.923     0.108   0.000   0.000   0.336
 C1   S1 #1      C4 #21     H41       1  15  20   5     0     -66.480     0.010   0.000   0.000   0.336
 C1   C2 #19     C3 #20     C7        1   2   2   3     0    -171.727     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      63.405    -0.145   0.000  -0.184   0.220
 C2   C1 #18     S1 #1      C4        2   1  15  20     0     -54.075     0.010   0.000   0.000   0.400
 C2   C3 #20     N1 #9      C4        2   2  10  20     0       0.982     0.002   0.000   6.000   0.000
 C2   C3 #20     N1 #9      C6        2   2  10   3     0    -141.633     2.312   0.000   6.000   0.000
 C2   C14 #31    S3 #3      C15       2   1  15  63     0     -73.437     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      85.692     0.000   0.000   0.000   0.000
 C3   N1 #9      C6 #23     C5        2  10   3  20     0     158.305     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     -97.188    -0.550   0.501  -0.410  -0.535
 C3   C2 #19     C14 #31    H141      2   2   1   5     0       5.347    -0.028   0.501  -0.410  -0.535
 C3   C2 #19     C14 #31    H142      2   2   1   5     0    -113.408    -0.714   0.501  -0.410  -0.535
 C3   C7 #24     O3 #6      H31       2   3   6  24     2     173.648     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    -178.774     0.003   0.000   6.000   0.000
 C4   N1 #9      C6 #23     C5       20  10   3  20     4       8.167     0.121   0.000   6.000   0.000
 C4   C5 #22     N2 #10     C8       20  20  10   3     0      73.838     0.000   0.000   0.000   0.000
 C4   C5 #22     N2 #10     H21      20  20  10  28     0     -90.242     0.000   0.000   0.000   0.000
 C5   N2 #10     C8 #25     C9       20  10   3   3     2    -179.640     0.000   0.000   6.000   0.000
 C5   C4 #21     N1 #9      C6       20  20  10   3     4      -8.147     0.000   0.000   0.000   0.000
 C6   N1 #9      C3 #20     C7        3  10   2   3     2      38.611     2.337   0.000   6.000   0.000
 C6   N1 #9      C4 #21     H41       3  10  20   5     0    -122.063     0.000   0.000   0.000   0.000
 C6   C5 #22     N2 #10     C8        3  20  10   3     0     172.544     0.000   0.000   0.000   0.000
 C6   C5 #22     N2 #10     H21       3  20  10  28     0       8.464     0.000   0.000   0.000   0.000
 C6   C5 #22     C4 #21     H41       3  20  20   5     0     120.584     0.083   0.000   0.000   0.083
 C7   C3 #20     C2 #19     C14       3   2   2   1     0       4.841     0.085   0.000  12.000   0.000
 C8   N2 #10     C5 #22     H51       3  10  20   5     0     -59.764     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     173.173     0.051   0.000   3.600   0.000
 C9   C8 #25     N2 #10     H21       3   3  10  28     2     -14.836     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      -0.989     0.002   0.000   7.000   0.000
 C11  C12 #29    S2 #2      C13      64  63  44  63     0       0.338     0.000   0.000   7.000   0.000
 C12  C11 #28    N4 #12     C13      63  64  66  63     0      -0.969     0.002   0.000   7.000   0.000
 C13  S2 #2      C12 #29    H121     63  44  63   5     0    -179.210     0.001   0.000   7.000   0.000
 C14  C2 #19     C1 #18     H11       1   2   1   5     0     -33.276     0.036   0.000  -0.184   0.220
 C14  C2 #19     C1 #18     H12       1   2   1   5     0      85.961    -0.096   0.000  -0.184   0.220
 C15  S3 #3      C14 #31    H141     63  15   1   5     0      52.584     0.015   0.000   0.000   0.400
 C15  S3 #3      C14 #31    H142     63  15   1   5     0     166.803     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      59.418     0.000   0.000   0.000  -0.113
 C15  N6 #14     C16 #33    H6       63  39   1   5     0     179.093     0.000   0.000   0.000  -0.113
 H41  C4 #21     C5 #22     H51       5  20  20   5     0       9.676     0.397   0.000   0.000   0.424
 H51  C5 #22     N2 #10     H21       5  20  10  28     0     136.156     0.000   0.000   0.000   0.000

   TOTAL TORSION STRAIN ENERGY =    15.9342


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

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    -3.808    29.271    85.596   -56.325   -42.333     9.254

 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   33.493  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   32.606  3.526  0.076 
 O4 #7      S1 #1       3.779   -0.087    0.262   -0.348   22.100  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    9.006  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   18.646  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    1.680    3.212   -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       2.711    1.702    2.845   -1.143   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   20.687  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   17.485  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      3.234    0.251    0.716   -0.466    9.451  3.955  0.063 
 C3 #20     S1 #1       3.053    3.890    6.281   -2.391   -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   -0.308  -18.760  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   -1.139  -10.233  4.075  0.067 
 C5 #22     O4 #7       2.847    0.870    1.659   -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      4.438   -0.045    0.011   -0.056  -10.553  3.867  0.069 
 C5 #22     C1 #18      4.099   -0.064    0.040   -0.104    6.144  3.938  0.068 
 C5 #22     C2 #19      4.198   -0.064    0.045   -0.110   -6.007  4.075  0.067 
 C5 #22     C3 #20      3.407    0.162    0.587   -0.426    2.471  4.075  0.067 
 C6 #23     S1 #1       3.344    0.827    1.959   -1.132  -18.925  4.198  0.129 
 C6 #23     O2 #5       3.291    0.037    0.358   -0.321  -32.688  3.776  0.066 
 C6 #23     O3 #6       3.876   -0.066    0.052   -0.118  -31.725  3.799  0.067 
 C6 #23     C1 #18      4.067   -0.066    0.048   -0.114   17.136  3.961  0.068 
 C6 #23     C2 #19      3.609    0.015    0.320   -0.305  -10.855  4.095  0.067 
 C7 #24     S1 #1       4.472   -0.114    0.057   -0.171  -23.162  4.198  0.129 
 C7 #24     S3 #3       4.477   -0.113    0.056   -0.170  -14.803  4.198  0.129 
 C7 #24     O1 #4       3.069    0.293    0.798   -0.505  -42.821  3.776  0.066 
 C7 #24     N9 #17      3.496   -0.035    0.204   -0.239  -22.341  3.823  0.067 
 C7 #24     C1 #18      3.904   -0.067    0.082   -0.149   16.365  3.961  0.068 
 C7 #24     C4 #21      3.810   -0.064    0.111   -0.175   20.122  3.961  0.068 
 C7 #24     C5 #22      4.345   -0.053    0.020   -0.074   14.820  3.961  0.068 
 C7 #24     C6 #23      3.007    0.969    1.807   -0.838   33.166  3.984  0.068 
 C8 #25     S1 #1       3.578    0.185    0.917   -0.732  -25.775  4.198  0.129 
 C8 #25     S2 #2       4.737   -0.090    0.027   -0.117   -3.496  4.198  0.129 
 C8 #25     O5 #8       2.678    2.204    3.490   -1.286  -12.483  3.799  0.067 
 C8 #25     N1 #9       4.352   -0.053    0.019   -0.072  -18.727  3.938  0.070 
 C8 #25     N4 #12      3.888   -0.066    0.054   -0.119  -22.523  3.823  0.067 
 C8 #25     C4 #21      3.332    0.142    0.560   -0.418   20.508  3.961  0.068 
 C8 #25     C6 #23      3.862   -0.066    0.101   -0.166   23.141  3.984  0.068 
 C9 #26     S1 #1       4.578   -0.105    0.042   -0.147  -17.193  4.198  0.129 
 C9 #26     S2 #2       3.986   -0.114    0.249   -0.363   -2.646  4.198  0.129 
 C9 #26     C5 #22      3.858   -0.066    0.095   -0.161    9.496  3.961  0.068 
 C10 #27    S1 #1       4.304   -0.124    0.088   -0.212   -9.546  4.180  0.128 
 C10 #27    N2 #10      4.062   -0.066    0.043   -0.110  -14.811  3.914  0.070 
 C10 #27    C8 #25      4.094   -0.065    0.044   -0.109   14.134  3.961  0.068 
 C10 #27    C9 #26      3.472    0.026    0.346   -0.320   10.613  3.961  0.068 
 C11 #28    O4 #7       3.068    0.508    1.100   -0.592   -6.428  3.916  0.061 
 C11 #28    O5 #8       3.618   -0.037    0.180   -0.217   -2.080  3.936  0.063 
 C11 #28    N2 #10      3.632   -0.011    0.267   -0.278   -6.255  4.055  0.068 
 C11 #28    N5 #13      3.516    0.050    0.394   -0.343   -8.717  4.055  0.068 
 C11 #28    C10 #27     4.654   -0.044    0.012   -0.056    2.791  4.075  0.067 
 C12 #29    O4 #7       3.072    0.498    1.085   -0.587    6.668  3.916  0.061 
 C12 #29    N2 #10      4.126   -0.067    0.054   -0.121    5.729  4.055  0.068 
 C12 #29    N3 #11      3.668   -0.034    0.206   -0.239    3.780  4.015  0.066 
 C12 #29    N5 #13      3.736   -0.042    0.190   -0.232    6.396  4.055  0.068 
 C12 #29    C8 #25      3.044    1.169    2.082   -0.913   -5.578  4.095  0.067 
 C13 #30    N3 #11      4.081   -0.065    0.054   -0.119  -19.057  4.015  0.066 
 C13 #30    C9 #26      3.610    0.015    0.320   -0.305   16.856  4.095  0.067 
 C14 #31    S1 #1       4.109   -0.127    0.159   -0.286   -9.855  4.180  0.128 
 C14 #31    O2 #5       3.993   -0.058    0.029   -0.088  -17.237  3.747  0.067 
 C14 #31    O3 #6       2.962    0.546    1.197   -0.651  -26.388  3.771  0.068 
 C14 #31    N1 #9       3.790   -0.067    0.105   -0.172   -9.408  3.914  0.070 
 C14 #31    N6 #14      4.081   -0.067    0.048   -0.115    6.970  3.961  0.070 
 C14 #31    N8 #16      4.356   -0.043    0.011   -0.054    0.000  3.795  0.067 
 C14 #31    N9 #17      2.989    0.517    1.151   -0.633  -10.201  3.795  0.067 
 C14 #31    C4 #21      4.438   -0.048    0.014   -0.062   12.043  3.938  0.068 
 C14 #31    C7 #24      2.999    0.930    1.751   -0.821   21.221  3.961  0.068 
 C15 #32    C1 #18      4.008   -0.066    0.082   -0.148    7.307  4.075  0.067 
 C15 #32    C2 #19      3.328    0.460    1.068   -0.607   -4.942  4.193  0.068 
 C15 #32    C3 #20      3.984   -0.060    0.129   -0.189    2.463  4.193  0.068 
 C15 #32    C7 #24      4.323   -0.061    0.033   -0.094   12.993  4.095  0.067 
 C16 #33    S3 #3       3.264    1.129    2.403   -1.275   -5.494  4.180  0.128 
 C16 #33    N8 #16      3.493   -0.041    0.191   -0.232    0.000  3.795  0.067 
 C16 #33    N9 #17      3.578   -0.056    0.142   -0.198   -5.933  3.795  0.067 
 H11 #34    S3 #3       3.168    0.230    0.590   -0.360    0.000  3.929  0.044 
 H11 #34    N1 #9       3.866   -0.024    0.010   -0.035    0.000  3.563  0.030 
 H11 #34    C3 #20      3.335    0.007    0.121   -0.114    0.000  3.793  0.025 
 H11 #34    C4 #21      3.622   -0.028    0.026   -0.054    0.000  3.599  0.028 
 H11 #34    C14 #31     2.636    0.590    1.011   -0.421    0.000  3.599  0.028 
 H12 #35    S3 #3       3.073    0.383    0.821   -0.438    0.000  3.929  0.044 
 H12 #35    N1 #9       3.331   -0.023    0.070   -0.092    0.000  3.563  0.030 
 H12 #35    C3 #20      3.089    0.105    0.292   -0.186    0.000  3.793  0.025 
 H12 #35    C4 #21      2.866    0.180    0.427   -0.246    0.000  3.599  0.028 
 H12 #35    C14 #31     3.024    0.060    0.234   -0.174    0.000  3.599  0.028 
 H12 #35    C15 #32     3.645   -0.023    0.041   -0.064    0.000  3.793  0.025 
 H31 #36    O2 #5       2.196   -0.004    0.072   -0.076  -31.606  2.443  0.019 
 H31 #36    C3 #20      3.155   -0.021    0.081   -0.103    4.795  3.403  0.031 
 H41 #37    O4 #7       3.532   -0.031    0.014   -0.045    0.000  3.280  0.036 
 H41 #37    N2 #10      3.384   -0.026    0.057   -0.083    0.000  3.563  0.030 
 H41 #37    C1 #18      2.905    0.142    0.368   -0.226    0.000  3.599  0.028 
 H41 #37    C2 #19      3.299    0.015    0.137   -0.122    0.000  3.793  0.025 
 H41 #37    C3 #20      3.035    0.146    0.355   -0.209    0.000  3.793  0.025 
 H41 #37    C6 #23      2.901    0.169    0.406   -0.237    0.000  3.633  0.027 
 H41 #37    C8 #25      3.829   -0.025    0.014   -0.039    0.000  3.633  0.027 
 H41 #37    H12 #35     2.703   -0.010    0.070   -0.080    0.000  2.970  0.022 
 H51 #38    S1 #1       3.796   -0.043    0.069   -0.111    0.000  3.929  0.044 
 H51 #38    O1 #4       3.070   -0.028    0.083   -0.111    0.000  3.280  0.036 
 H51 #38    O4 #7       2.851    0.024    0.204   -0.180    0.000  3.280  0.036 
 H51 #38    N1 #9       2.739    0.330    0.656   -0.327    0.000  3.563  0.030 
 H51 #38    C8 #25      2.810    0.279    0.569   -0.290    0.000  3.633  0.027 
 H51 #38    H41 #37     2.436    0.081    0.237   -0.156    0.000  2.970  0.022 
 H21 #39    O5 #8       2.210   -0.003    0.075   -0.078  -11.797  2.469  0.019 
 H21 #39    N3 #11      2.657   -0.017    0.011   -0.028  -23.284  2.561  0.018 
 H21 #39    C4 #21      3.203   -0.033    0.044   -0.077   12.519  3.276  0.033 
 H21 #39    C6 #23      2.743    0.091    0.309   -0.218   19.040  3.299  0.033 
 H21 #39    C9 #26      2.534    0.368    0.730   -0.362   19.114  3.299  0.033 
 H21 #39    C10 #27     3.409   -0.031    0.020   -0.051    9.946  3.276  0.033 
 H103 #40   N3 #11      2.555    0.657    1.125   -0.468    0.000  3.489  0.031 
 H103 #40   C9 #26      3.803   -0.025    0.015   -0.041    0.000  3.633  0.027 
 H121 #41   O4 #7       2.584    0.278    0.618   -0.340  -10.779  3.280  0.036 
 H121 #41   N4 #12      3.373   -0.034    0.033   -0.066   -6.169  3.368  0.034 
 H121 #41   C8 #25      2.878    0.192    0.441   -0.249   10.717  3.633  0.027 
 H121 #41   C9 #26      2.939    0.134    0.351   -0.217    6.698  3.633  0.027 
 H121 #41   C13 #30     3.473   -0.013    0.074   -0.087    4.900  3.793  0.025 
 H510 #42   N4 #12      2.502   -0.018    0.017   -0.036  -22.071  2.494  0.018 
 H520 #43   S2 #2       2.804   -0.030    0.028   -0.058   -2.792  2.793  0.030 
 H141 #44   O2 #5       3.446   -0.033    0.019   -0.052    0.000  3.280  0.036 
 H141 #44   O3 #6       2.398    0.894    1.478   -0.584    0.000  3.325  0.035 
 H141 #44   N9 #17      2.771    0.117    0.356   -0.238    0.000  3.368  0.034 
 H141 #44   C1 #18      3.515   -0.028    0.038   -0.065    0.000  3.599  0.028 
 H141 #44   C3 #20      2.713    0.685    1.114   -0.429    0.000  3.793  0.025 
 H141 #44   C7 #24      2.594    0.781    1.265   -0.485    0.000  3.633  0.027 
 H141 #44   C15 #32     2.829    0.412    0.740   -0.328    0.000  3.793  0.025 
 H142 #45   S1 #1       4.234   -0.038    0.017   -0.054    0.000  3.929  0.044 
 H142 #45   O3 #6       3.239   -0.035    0.049   -0.084    0.000  3.325  0.035 
 H142 #45   C1 #18      2.815    0.240    0.516   -0.276    0.000  3.599  0.028 
 H142 #45   C3 #20      3.183    0.055    0.208   -0.154    0.000  3.793  0.025 
 H142 #45   C7 #24      3.635   -0.027    0.027   -0.055    0.000  3.633  0.027 
 H142 #45   C15 #32     3.694   -0.024    0.034   -0.058    0.000  3.793  0.025 
 H142 #45   H11 #34     2.496    0.046    0.179   -0.133    0.000  2.970  0.022 
 H1 #46     S1 #1       3.925   -0.045    0.045   -0.090    0.000  3.929  0.044 
 H1 #46     N3 #11      3.238   -0.022    0.080   -0.101    0.000  3.489  0.031 
 H2 #47     N3 #11      2.556    0.653    1.119   -0.466    0.000  3.489  0.031 
 H2 #47     C9 #26      3.736   -0.027    0.019   -0.046    0.000  3.633  0.027 
 H4 #48     S3 #3       3.226    0.163    0.483   -0.320    0.000  3.929  0.044 
 H4 #48     N7 #15      3.109    0.016    0.160   -0.144    0.000  3.563  0.030 
 H4 #48     C15 #32     2.864    0.349    0.652   -0.303    0.000  3.793  0.025 
 H5 #49     S3 #3       3.212    0.177    0.507   -0.330    0.000  3.929  0.044 
 H5 #49     N7 #15      3.122    0.012    0.152   -0.141    0.000  3.563  0.030 
 H5 #49     C15 #32     2.855    0.365    0.675   -0.309    0.000  3.793  0.025 
 H6 #50     S3 #3       4.331   -0.034    0.013   -0.047    0.000  3.929  0.044 
 H6 #50     N7 #15      2.492    1.062    1.660   -0.598    0.000  3.563  0.030 
 H6 #50     C15 #32     3.388   -0.002    0.100   -0.103    0.000  3.793  0.025 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


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

 New Subject Molecule:
                                                                       9832115501

 
 
 New Structure Name/Conformational Index: CETROI01

 RING  1 HAS   2 SUBRINGS
       PI PAIR ON O OR S           1
       PI PAIR ON O OR S           4
 SUBRING  1 has  4 PI electrons
       PI PAIR ON O OR S           9
 SUBRING  2 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>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 S1 #1        15    C1 #2         1    C2 #3         1    O1 #4         6
 C3 #5         1    C4 #6         1    C5 #7         1    C6 #8         1
 O2 #9         6    C7 #10        1    C8 #11        4    N1 #12       42
 C9 #13        1    O3 #14        6    O4 #15        6    C10 #16       1
 O5 #17        6    H1 #18        5    H2 #19        5    H3 #20        5
 H4 #21        5    H5 #22        5    H6 #23        5    H7 #24        5
 H8 #25        5    H9 #26        5    H10 #27       5    H11 #28       5
 H12 #29       5    H13 #30      21    H14 #31      21    H15 #32      21
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 S1 #1       S      C1 #2       CR     C2 #3       CR     O1 #4       OR  
 C3 #5       CR     C4 #6       CR     C5 #7       CR     C6 #8       CR  
 O2 #9       OR     C7 #10      CR     C8 #11      CSP    N1 #12      NSP 
 C9 #13      CR     O3 #14      OR     O4 #15      OR     C10 #16     CR  
 O5 #17      OR     H1 #18      HC     H2 #19      HC     H3 #20      HC  
 H4 #21      HC     H5 #22      HC     H6 #23      HC     H7 #24      HC  
 H8 #25      HC     H9 #26      HC     H10 #27     HC     H11 #28     HC  
 H12 #29     HC     H13 #30     HOR    H14 #31     HOR    H15 #32     HOR 
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 S1 #1     -0.460    C1 #2      0.430    C2 #3      0.280    O1 #4     -0.560
 C3 #5      0.280    C4 #6      0.280    C5 #7      0.280    C6 #8      0.280
 O2 #9     -0.560    C7 #10     0.510    C8 #11     0.357    N1 #12    -0.557
 C9 #13     0.000    O3 #14    -0.680    O4 #15    -0.680    C10 #16    0.280
 O5 #17    -0.680    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
 H12 #29    0.000    H13 #30    0.400    H14 #31    0.400    H15 #32    0.400
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 S1 #1      0.000    C1 #2      0.000    C2 #3      0.000    O1 #4      0.000
 C3 #5      0.000    C4 #6      0.000    C5 #7      0.000    C6 #8      0.000
 O2 #9      0.000    C7 #10     0.000    C8 #11     0.000    N1 #12     0.000
 C9 #13     0.000    O3 #14     0.000    O4 #15     0.000    C10 #16    0.000
 O5 #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
 H12 #29    0.000    H13 #30    0.000    H14 #31    0.000    H15 #32    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)    126.08934
 
 Bond Stretching          2.83125
 Angle Bending            5.33037
 Out-of-Plane Bending     0.00000
 Stretch-Bend             0.71279
 Bond Torsion
     Rotatable Bonds      1.14558
     Ring Bonds          10.40344
     Total Torsion       11.54902
 Nonbonded
     vdW Repulsion       52.90444
     vdW Attraction     -34.01239
     Net vdW             18.89205
 Electrostatic           86.77386
 
     RMS gradient =  2.65E-02 Kcal/A
 OPTIMOL>  # anal
 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 #2         15    1     0      1.840    1.805    0.035     0.237     2.893
 S1 #1      C7 #10        15    1     0      1.827    1.805    0.022     0.094     2.893
 C1 #2      C2 #3          1    1     0      1.545    1.508    0.037     0.391     4.258
 C1 #2      C8 #11         1    4     0      1.476    1.459    0.017     0.090     4.707
 C1 #2      H1 #18         1    5     0      1.096    1.093    0.003     0.003     4.766
 C2 #3      O1 #4          1    6     0      1.439    1.418    0.021     0.158     5.047
 C2 #3      C9 #13         1    1     0      1.529    1.508    0.021     0.125     4.258
 C2 #3      H2 #19         1    5     0      1.099    1.093    0.006     0.012     4.766
 O1 #4      C3 #5          6    1     0      1.440    1.418    0.022     0.174     5.047
 C3 #5      C4 #6          1    1     0      1.534    1.508    0.026     0.192     4.258
 C3 #5      C7 #10         1    1     0      1.540    1.508    0.032     0.290     4.258
 C3 #5      H3 #20         1    5     0      1.099    1.093    0.006     0.013     4.766
 C4 #6      C5 #7          1    1     0      1.531    1.508    0.023     0.161     4.258
 C4 #6      O3 #14         1    6     0      1.437    1.418    0.019     0.130     5.047
 C4 #6      H4 #21         1    5     0      1.097    1.093    0.004     0.007     4.766
 C5 #7      C6 #8          1    1     0      1.533    1.508    0.025     0.176     4.258
 C5 #7      O4 #15         1    6     0      1.428    1.418    0.010     0.032     5.047
 C5 #7      H5 #22         1    5     0      1.097    1.093    0.004     0.007     4.766
 C6 #8      O2 #9          1    6     0      1.442    1.418    0.024     0.200     5.047
 C6 #8      C10 #16        1    1     0      1.532    1.508    0.024     0.169     4.258
 C6 #8      H6 #23         1    5     0      1.098    1.093    0.005     0.009     4.766
 O2 #9      C7 #10         6    1     0      1.428    1.418    0.010     0.039     5.047
 C7 #10     H7 #24         1    5     0      1.096    1.093    0.003     0.004     4.766
 C8 #11     N1 #12         4   42     0      1.161    1.160    0.001     0.001    16.582
 C9 #13     H8 #25         1    5     0      1.094    1.093    0.001     0.000     4.766
 C9 #13     H9 #26         1    5     0      1.095    1.093    0.002     0.002     4.766
 C9 #13     H10 #27        1    5     0      1.096    1.093    0.003     0.003     4.766
 O3 #14     H13 #30        6   21     0      0.978    0.972    0.006     0.020     7.794
 O4 #15     H14 #31        6   21     0      0.979    0.972    0.007     0.028     7.794
 C10 #16    O5 #17         1    6     0      1.430    1.418    0.012     0.048     5.047
 C10 #16    H11 #28        1    5     0      1.094    1.093    0.001     0.000     4.766
 C10 #16    H12 #29        1    5     0      1.095    1.093    0.002     0.001     4.766
 O5 #17     H15 #32        6   21     0      0.977    0.972    0.005     0.013     7.794

      TOTAL BOND STRAIN ENERGY =     2.8313


 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      C7     1   15    1    0      97.818     97.335      0.483      0.008      1.654
 S1   C1 #2      C2    15    1    1    0     109.580    107.397      2.183      0.076      0.743
 S1   C1 #2      C8    15    1    4    0     111.448    112.432     -0.984      0.022      1.028
 S1   C1 #2      H1    15    1    5    0     106.231    109.609     -3.378      0.147      0.576
 C2   C1 #2      C8     1    1    4    0     112.181    110.265      1.916      0.080      1.006
 C2   C1 #2      H1     1    1    5    0     108.762    110.549     -1.787      0.045      0.636
 C8   C1 #2      H1     4    1    5    0     108.423    111.417     -2.994      0.123      0.615
 C1   C2 #3      O1     1    1    6    0     112.952    108.133      4.819      0.488      0.992
 C1   C2 #3      C9     1    1    1    0     112.418    109.608      2.810      0.144      0.851
 C1   C2 #3      H2     1    1    5    0     109.397    110.549     -1.152      0.019      0.636
 O1   C2 #3      C9     6    1    1    0     107.039    108.133     -1.094      0.026      0.992
 O1   C2 #3      H2     6    1    5    0     108.092    108.577     -0.485      0.004      0.781
 C9   C2 #3      H2     1    1    5    0     106.662    110.549     -3.887      0.216      0.636
 C2   O1 #4      C3     1    6    1    0     112.664    106.926      5.738      0.829      1.197
 O1   C3 #5      C4     6    1    1    0     107.325    108.133     -0.808      0.014      0.992
 O1   C3 #5      C7     6    1    1    0     113.258    108.133      5.125      0.551      0.992
 O1   C3 #5      H3     6    1    5    0     108.434    108.577     -0.143      0.000      0.781
 C4   C3 #5      C7     1    1    1    0     108.443    109.608     -1.165      0.026      0.851
 C4   C3 #5      H3     1    1    5    0     107.835    110.549     -2.714      0.105      0.636
 C7   C3 #5      H3     1    1    5    0     111.335    110.549      0.786      0.009      0.636
 C3   C4 #6      C5     1    1    1    0     111.084    109.608      1.476      0.040      0.851
 C3   C4 #6      O3     1    1    6    0     110.274    108.133      2.141      0.098      0.992
 C3   C4 #6      H4     1    1    5    0     110.665    110.549      0.116      0.000      0.636
 C5   C4 #6      O3     1    1    6    0     108.659    108.133      0.526      0.006      0.992
 C5   C4 #6      H4     1    1    5    0     110.343    110.549     -0.206      0.001      0.636
 O3   C4 #6      H4     6    1    5    0     105.659    108.577     -2.918      0.149      0.781
 C4   C5 #7      C6     1    1    1    0     109.792    109.608      0.184      0.001      0.851
 C4   C5 #7      O4     1    1    6    0     109.120    108.133      0.987      0.021      0.992
 C4   C5 #7      H5     1    1    5    0     109.127    110.549     -1.422      0.028      0.636
 C6   C5 #7      O4     1    1    6    0     111.211    108.133      3.078      0.202      0.992
 C6   C5 #7      H5     1    1    5    0     110.313    110.549     -0.236      0.001      0.636
 O4   C5 #7      H5     6    1    5    0     107.217    108.577     -1.360      0.032      0.781
 C5   C6 #8      O2     1    1    6    0     110.485    108.133      2.352      0.118      0.992
 C5   C6 #8      C10    1    1    1    0     111.473    109.608      1.865      0.064      0.851
 C5   C6 #8      H6     1    1    5    0     111.054    110.549      0.505      0.004      0.636
 O2   C6 #8      C10    6    1    1    0     107.461    108.133     -0.672      0.010      0.992
 O2   C6 #8      H6     6    1    5    0     108.257    108.577     -0.320      0.002      0.781
 C10  C6 #8      H6     1    1    5    0     107.969    110.549     -2.580      0.095      0.636
 C6   O2 #9      C7     1    6    1    0     112.206    106.926      5.280      0.705      1.197
 S1   C7 #10     C3    15    1    1    0     109.961    107.397      2.564      0.105      0.743
 S1   C7 #10     O2    15    1    6    0     109.094    112.012     -2.918      0.242      1.273
 S1   C7 #10     H7    15    1    5    0     107.015    109.609     -2.594      0.087      0.576
 C3   C7 #10     O2     1    1    6    0     110.399    108.133      2.266      0.110      0.992
 C3   C7 #10     H7     1    1    5    0     111.219    110.549      0.670      0.006      0.636
 O2   C7 #10     H7     6    1    5    0     109.069    108.577      0.492      0.004      0.781
 C1   C8 #11     N1     1    4   42    0     179.556    180.000     -0.444      0.002      0.463
 C2   C9 #13     H8     1    1    5    0     111.382    110.549      0.833      0.010      0.636
 C2   C9 #13     H9     1    1    5    0     111.691    110.549      1.142      0.018      0.636
 C2   C9 #13     H10    1    1    5    0     109.985    110.549     -0.564      0.004      0.636
 H8   C9 #13     H9     5    1    5    0     109.042    108.836      0.206      0.000      0.516
 H8   C9 #13     H10    5    1    5    0     108.386    108.836     -0.450      0.002      0.516
 H9   C9 #13     H10    5    1    5    0     106.170    108.836     -2.666      0.082      0.516
 C4   O3 #14     H13    1    6   21    0     105.593    106.503     -0.910      0.014      0.793
 C5   O4 #15     H14    1    6   21    0     105.483    106.503     -1.020      0.018      0.793
 C6   C10 #16    O5     1    1    6    0     109.517    108.133      1.384      0.041      0.992
 C6   C10 #16    H11    1    1    5    0     111.742    110.549      1.193      0.020      0.636
 C6   C10 #16    H12    1    1    5    0     111.131    110.549      0.582      0.005      0.636
 O5   C10 #16    H11    6    1    5    0     108.205    108.577     -0.372      0.002      0.781
 O5   C10 #16    H12    6    1    5    0     107.182    108.577     -1.395      0.034      0.781
 H11  C10 #16    H12    5    1    5    0     108.915    108.836      0.079      0.000      0.516
 C10  O5 #17     H15    1    6   21    0     105.616    106.503     -0.887      0.014      0.793

     TOTAL ANGLE STRAIN ENERGY =     5.3304


 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   S1 #1      C7     1   15    1    0      97.818      0.483      0.035      0.005      0.125
 C7   S1 #1      C1     1   15    1    0      97.818      0.483      0.022      0.003      0.125
 S1   C1 #2      C2    15    1    1    0     109.580      2.183      0.035      0.042      0.217
 C2   C1 #2      S1     1    1   15    0     109.580      2.183      0.037      0.028      0.139
 S1   C1 #2      C8    15    1    4    0     111.448     -0.984      0.035     -0.043      0.500
 C8   C1 #2      S1     4    1   15    0     111.448     -0.984      0.017     -0.012      0.300
 S1   C1 #2      H1    15    1    5    0     106.231     -3.378      0.035     -0.076      0.255
 H1   C1 #2      S1     5    1   15    0     106.231     -3.378      0.003      0.000      0.018
 C2   C1 #2      C8     1    1    4    0     112.181      1.916      0.037      0.054      0.300
 C8   C1 #2      C2     4    1    1    0     112.181      1.916      0.017      0.024      0.300
 C2   C1 #2      H1     1    1    5    0     108.762     -1.787      0.037     -0.038      0.227
 H1   C1 #2      C2     5    1    1    0     108.762     -1.787      0.003     -0.001      0.070
 C8   C1 #2      H1     4    1    5    0     108.423     -2.994      0.017     -0.037      0.300
 H1   C1 #2      C8     5    1    4    0     108.423     -2.994      0.003     -0.002      0.100
 C1   C2 #3      O1     1    1    6    0     112.952      4.819      0.037      0.078      0.173
 O1   C2 #3      C1     6    1    1    0     112.952      4.819      0.021      0.108      0.417
 C1   C2 #3      C9     1    1    1    0     112.418      2.810      0.037      0.054      0.206
 C9   C2 #3      C1     1    1    1    0     112.418      2.810      0.021      0.030      0.206
 C1   C2 #3      H2     1    1    5    0     109.397     -1.152      0.037     -0.024      0.227
 H2   C2 #3      C1     5    1    1    0     109.397     -1.152      0.006     -0.001      0.070
 O1   C2 #3      C9     6    1    1    0     107.039     -1.094      0.021     -0.024      0.417
 C9   C2 #3      O1     1    1    6    0     107.039     -1.094      0.021     -0.010      0.173
 O1   C2 #3      H2     6    1    5    0     108.092     -0.485      0.021     -0.011      0.436
 H2   C2 #3      O1     5    1    6    0     108.092     -0.485      0.006      0.000      0.013
 C9   C2 #3      H2     1    1    5    0     106.662     -3.887      0.021     -0.046      0.227
 H2   C2 #3      C9     5    1    1    0     106.662     -3.887      0.006     -0.004      0.070
 C2   O1 #4      C3     1    6    1    0     112.664      5.738      0.021      0.095      0.309
 C3   O1 #4      C2     1    6    1    0     112.664      5.738      0.022      0.100      0.309
 O1   C3 #5      C4     6    1    1    0     107.325     -0.808      0.022     -0.019      0.417
 C4   C3 #5      O1     1    1    6    0     107.325     -0.808      0.026     -0.009      0.173
 O1   C3 #5      C7     6    1    1    0     113.258      5.125      0.022      0.120      0.417
 C7   C3 #5      O1     1    1    6    0     113.258      5.125      0.032      0.071      0.173
 O1   C3 #5      H3     6    1    5    0     108.434     -0.143      0.022     -0.004      0.436
 H3   C3 #5      O1     5    1    6    0     108.434     -0.143      0.006      0.000      0.013
 C4   C3 #5      C7     1    1    1    0     108.443     -1.165      0.026     -0.015      0.206
 C7   C3 #5      C4     1    1    1    0     108.443     -1.165      0.032     -0.019      0.206
 C4   C3 #5      H3     1    1    5    0     107.835     -2.714      0.026     -0.040      0.227
 H3   C3 #5      C4     5    1    1    0     107.835     -2.714      0.006     -0.003      0.070
 C7   C3 #5      H3     1    1    5    0     111.335      0.786      0.032      0.014      0.227
 H3   C3 #5      C7     5    1    1    0     111.335      0.786      0.006      0.001      0.070
 C3   C4 #6      C5     1    1    1    0     111.084      1.476      0.026      0.020      0.206
 C5   C4 #6      C3     1    1    1    0     111.084      1.476      0.023      0.018      0.206
 C3   C4 #6      O3     1    1    6    0     110.274      2.141      0.026      0.024      0.173
 O3   C4 #6      C3     6    1    1    0     110.274      2.141      0.019      0.043      0.417
 C3   C4 #6      H4     1    1    5    0     110.665      0.116      0.026      0.002      0.227
 H4   C4 #6      C3     5    1    1    0     110.665      0.116      0.004      0.000      0.070
 C5   C4 #6      O3     1    1    6    0     108.659      0.526      0.023      0.005      0.173
 O3   C4 #6      C5     6    1    1    0     108.659      0.526      0.019      0.011      0.417
 C5   C4 #6      H4     1    1    5    0     110.343     -0.206      0.023     -0.003      0.227
 H4   C4 #6      C5     5    1    1    0     110.343     -0.206      0.004      0.000      0.070
 O3   C4 #6      H4     6    1    5    0     105.659     -2.918      0.019     -0.062      0.436
 H4   C4 #6      O3     5    1    6    0     105.659     -2.918      0.004      0.000      0.013
 C4   C5 #7      C6     1    1    1    0     109.792      0.184      0.023      0.002      0.206
 C6   C5 #7      C4     1    1    1    0     109.792      0.184      0.025      0.002      0.206
 C4   C5 #7      O4     1    1    6    0     109.120      0.987      0.023      0.010      0.173
 O4   C5 #7      C4     6    1    1    0     109.120      0.987      0.010      0.010      0.417
 C4   C5 #7      H5     1    1    5    0     109.127     -1.422      0.023     -0.019      0.227
 H5   C5 #7      C4     5    1    1    0     109.127     -1.422      0.004     -0.001      0.070
 C6   C5 #7      O4     1    1    6    0     111.211      3.078      0.025      0.033      0.173
 O4   C5 #7      C6     6    1    1    0     111.211      3.078      0.010      0.031      0.417
 C6   C5 #7      H5     1    1    5    0     110.313     -0.236      0.025     -0.003      0.227
 H5   C5 #7      C6     5    1    1    0     110.313     -0.236      0.004      0.000      0.070
 O4   C5 #7      H5     6    1    5    0     107.217     -1.360      0.010     -0.014      0.436
 H5   C5 #7      O4     5    1    6    0     107.217     -1.360      0.004      0.000      0.013
 C5   C6 #8      O2     1    1    6    0     110.485      2.352      0.025      0.025      0.173
 O2   C6 #8      C5     6    1    1    0     110.485      2.352      0.024      0.059      0.417
 C5   C6 #8      C10    1    1    1    0     111.473      1.865      0.025      0.024      0.206
 C10  C6 #8      C5     1    1    1    0     111.473      1.865      0.024      0.023      0.206
 C5   C6 #8      H6     1    1    5    0     111.054      0.505      0.025      0.007      0.227
 H6   C6 #8      C5     5    1    1    0     111.054      0.505      0.005      0.000      0.070
 O2   C6 #8      C10    6    1    1    0     107.461     -0.672      0.024     -0.017      0.417
 C10  C6 #8      O2     1    1    6    0     107.461     -0.672      0.024     -0.007      0.173
 O2   C6 #8      H6     6    1    5    0     108.257     -0.320      0.024     -0.008      0.436
 H6   C6 #8      O2     5    1    6    0     108.257     -0.320      0.005      0.000      0.013
 C10  C6 #8      H6     1    1    5    0     107.969     -2.580      0.024     -0.035      0.227
 H6   C6 #8      C10    5    1    1    0     107.969     -2.580      0.005     -0.002      0.070
 C6   O2 #9      C7     1    6    1    0     112.206      5.280      0.024      0.099      0.309
 C7   O2 #9      C6     1    6    1    0     112.206      5.280      0.010      0.043      0.309
 S1   C7 #10     C3    15    1    1    0     109.961      2.564      0.022      0.030      0.217
 C3   C7 #10     S1     1    1   15    0     109.961      2.564      0.032      0.028      0.139
 S1   C7 #10     O2    15    1    6    0     109.094     -2.918      0.022     -0.080      0.500
 O2   C7 #10     S1     6    1   15    0     109.094     -2.918      0.010     -0.023      0.300
 S1   C7 #10     H7    15    1    5    0     107.015     -2.594      0.022     -0.036      0.255
 H7   C7 #10     S1     5    1   15    0     107.015     -2.594      0.003      0.000      0.018
 C3   C7 #10     O2     1    1    6    0     110.399      2.266      0.032      0.031      0.173
 O2   C7 #10     C3     6    1    1    0     110.399      2.266      0.010      0.025      0.417
 C3   C7 #10     H7     1    1    5    0     111.219      0.670      0.032      0.012      0.227
 H7   C7 #10     C3     5    1    1    0     111.219      0.670      0.003      0.000      0.070
 O2   C7 #10     H7     6    1    5    0     109.069      0.492      0.010      0.006      0.436
 H7   C7 #10     O2     5    1    6    0     109.069      0.492      0.003      0.000      0.013
 C2   C9 #13     H8     1    1    5    0     111.382      0.833      0.021      0.010      0.227
 H8   C9 #13     C2     5    1    1    0     111.382      0.833      0.001      0.000      0.070
 C2   C9 #13     H9     1    1    5    0     111.691      1.142      0.021      0.013      0.227
 H9   C9 #13     C2     5    1    1    0     111.691      1.142      0.002      0.000      0.070
 C2   C9 #13     H10    1    1    5    0     109.985     -0.564      0.021     -0.007      0.227
 H10  C9 #13     C2     5    1    1    0     109.985     -0.564      0.003      0.000      0.070
 H8   C9 #13     H9     5    1    5    0     109.042      0.206      0.001      0.000      0.115
 H9   C9 #13     H8     5    1    5    0     109.042      0.206      0.002      0.000      0.115
 H8   C9 #13     H10    5    1    5    0     108.386     -0.450      0.001      0.000      0.115
 H10  C9 #13     H8     5    1    5    0     108.386     -0.450      0.003      0.000      0.115
 H9   C9 #13     H10    5    1    5    0     106.170     -2.666      0.002     -0.002      0.115
 H10  C9 #13     H9     5    1    5    0     106.170     -2.666      0.003     -0.002      0.115
 C4   O3 #14     H13    1    6   21    0     105.593     -0.910      0.019     -0.011      0.256
 H13  O3 #14     C4    21    6    1    0     105.593     -0.910      0.006     -0.002      0.143
 C5   O4 #15     H14    1    6   21    0     105.483     -1.020      0.010     -0.006      0.256
 H14  O4 #15     C5    21    6    1    0     105.483     -1.020      0.007     -0.003      0.143
 C6   C10 #16    O5     1    1    6    0     109.517      1.384      0.024      0.014      0.173
 O5   C10 #16    C6     6    1    1    0     109.517      1.384      0.012      0.017      0.417
 C6   C10 #16    H11    1    1    5    0     111.742      1.193      0.024      0.016      0.227
 H11  C10 #16    C6     5    1    1    0     111.742      1.193      0.001      0.000      0.070
 C6   C10 #16    H12    1    1    5    0     111.131      0.582      0.024      0.008      0.227
 H12  C10 #16    C6     5    1    1    0     111.131      0.582      0.002      0.000      0.070
 O5   C10 #16    H11    6    1    5    0     108.205     -0.372      0.012     -0.005      0.436
 H11  C10 #16    O5     5    1    6    0     108.205     -0.372      0.001      0.000      0.013
 O5   C10 #16    H12    6    1    5    0     107.182     -1.395      0.012     -0.018      0.436
 H12  C10 #16    O5     5    1    6    0     107.182     -1.395      0.002      0.000      0.013
 H11  C10 #16    H12    5    1    5    0     108.915      0.079      0.001      0.000      0.115
 H12  C10 #16    H11    5    1    5    0     108.915      0.079      0.002      0.000      0.115
 C10  O5 #17     H15    1    6   21    0     105.616     -0.887      0.012     -0.007      0.256
 H15  O5 #17     C10   21    6    1    0     105.616     -0.887      0.005     -0.002      0.143

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.7128


 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
 ------------------------------------------------------------------------------------------------------
 S1   C1 #2      C2 #3      O1       15   1   1   6     0      62.564     0.001   0.000   0.000   0.300
 S1   C1 #2      C2 #3      C9       15   1   1   1     0    -176.175     0.002  -0.714   0.698   0.000
 S1   C1 #2      C2 #3      H2       15   1   1   5     0     -57.876     0.414   1.142  -0.644   0.367
 S1   C7 #10     C3 #5      O1       15   1   1   6     0     -62.407     0.001   0.000   0.000   0.300
 S1   C7 #10     C3 #5      C4       15   1   1   1     0     178.580     0.000  -0.714   0.698   0.000
 S1   C7 #10     C3 #5      H3       15   1   1   5     0      60.099     0.372   1.142  -0.644   0.367
 S1   C7 #10     O2 #9      C6       15   1   6   1     0     175.921     0.002   0.000   0.000   0.200
 C1   S1 #1      C7 #10     C3        1  15   1   1     0      52.766    -0.718  -1.047   0.170   0.398
 C1   S1 #1      C7 #10     O2        1  15   1   6     0     173.974     0.010   0.000   0.000   0.400
 C1   S1 #1      C7 #10     H7        1  15   1   5     0     -68.154     0.605   1.143  -0.231   0.447
 C1   C2 #3      O1 #4      C3        1   1   6   1     0     -66.045     0.171  -0.681   0.755   0.755
 C1   C2 #3      C9 #13     H8        1   1   1   5     0      54.777     0.088   0.639  -0.630   0.264
 C1   C2 #3      C9 #13     H9        1   1   1   5     0     -67.419    -0.085   0.639  -0.630   0.264
 C1   C2 #3      C9 #13     H10       1   1   1   5     0     174.964     0.001   0.639  -0.630   0.264
 C2   C1 #2      S1 #1      C7        1   1  15   1     0     -52.858    -0.718  -1.047   0.170   0.398
 C2   O1 #4      C3 #5      C4        1   6   1   1     0    -174.460     0.021  -0.681   0.755   0.755
 C2   O1 #4      C3 #5      C7        1   6   1   1     0      65.885     0.167  -0.681   0.755   0.755
 C2   O1 #4      C3 #5      H3        1   6   1   5     0     -58.218     0.668   0.571   0.319   0.570
 O1   C2 #3      C1 #2      C8        6   1   1   4     0     -61.777     0.001   0.000   0.000   0.300
 O1   C2 #3      C1 #2      H1        6   1   1   5     0     178.294     0.001  -0.654   1.072   0.279
 O1   C2 #3      C9 #13     H8        6   1   1   5     0     179.363     0.000  -0.654   1.072   0.279
 O1   C2 #3      C9 #13     H9        6   1   1   5     0      57.167     0.254  -0.654   1.072   0.279
 O1   C2 #3      C9 #13     H10       6   1   1   5     0     -60.450     0.323  -0.654   1.072   0.279
 O1   C3 #5      C4 #6      C5        6   1   1   1     0    -176.708     0.009  -0.688   1.757   0.477
 O1   C3 #5      C4 #6      O3        6   1   1   6     0      62.764     1.407   0.408   1.397   0.961
 O1   C3 #5      C4 #6      H4        6   1   1   5     0     -53.777     0.185  -0.654   1.072   0.279
 O1   C3 #5      C7 #10     O2        6   1   1   6     0     177.170     0.009   0.408   1.397   0.961
 O1   C3 #5      C7 #10     H7        6   1   1   5     0      55.952     0.229  -0.654   1.072   0.279
 C3   O1 #4      C2 #3      C9        1   6   1   1     0     169.695     0.072  -0.681   0.755   0.755
 C3   O1 #4      C2 #3      H2        1   6   1   5     0      55.138     0.673   0.571   0.319   0.570
 C3   C4 #6      C5 #7      C6        1   1   1   1     0      53.179     0.529   0.103   0.681   0.332
 C3   C4 #6      C5 #7      O4        1   1   1   6     0     175.301     0.018  -0.688   1.757   0.477
 C3   C4 #6      C5 #7      H5        1   1   1   5     0     -67.840    -0.089   0.639  -0.630   0.264
 C3   C4 #6      O3 #14     H13       1   1   6  21     0     -52.412     0.179   0.000   0.270   0.237
 C3   C7 #10     O2 #9      C6        1   1   6   1     0     -63.137     0.112  -0.681   0.755   0.755
 C4   C3 #5      C7 #10     O2        1   1   1   6     0      58.156     0.744  -0.688   1.757   0.477
 C4   C3 #5      C7 #10     H7        1   1   1   5     0     -63.062    -0.035   0.639  -0.630   0.264
 C4   C5 #7      C6 #8      O2        1   1   1   6     0     -55.334     0.656  -0.688   1.757   0.477
 C4   C5 #7      C6 #8      C10       1   1   1   1     0    -174.750     0.012   0.103   0.681   0.332
 C4   C5 #7      C6 #8      H6        1   1   1   5     0      64.810    -0.056   0.639  -0.630   0.264
 C4   C5 #7      O4 #15     H14       1   1   6  21     0      48.765     0.173   0.000   0.270   0.237
 C5   C4 #6      C3 #5      C7        1   1   1   1     0     -54.020     0.536   0.103   0.681   0.332
 C5   C4 #6      C3 #5      H3        1   1   1   5     0      66.656    -0.077   0.639  -0.630   0.264
 C5   C4 #6      O3 #14     H13       1   1   6  21     0    -174.385     0.008   0.000   0.270   0.237
 C5   C6 #8      O2 #9      C7        1   1   6   1     0      61.453     0.080  -0.681   0.755   0.755
 C5   C6 #8      C10 #16    O5        1   1   1   6     0     178.476     0.002  -0.688   1.757   0.477
 C5   C6 #8      C10 #16    H11       1   1   1   5     0     -61.643    -0.016   0.639  -0.630   0.264
 C5   C6 #8      C10 #16    H12       1   1   1   5     0      60.247     0.003   0.639  -0.630   0.264
 C6   C5 #7      C4 #6      O3        1   1   1   6     0     174.656     0.023  -0.688   1.757   0.477
 C6   C5 #7      C4 #6      H4        1   1   1   5     0     -69.937    -0.109   0.639  -0.630   0.264
 C6   C5 #7      O4 #15     H14       1   1   6  21     0     170.028     0.024   0.000   0.270   0.237
 C6   O2 #9      C7 #10     H7        1   6   1   5     0      59.350     0.667   0.571   0.319   0.570
 C6   C10 #16    O5 #17     H15       1   1   6  21     0     -49.073     0.173   0.000   0.270   0.237
 O2   C6 #8      C5 #7      O4        6   1   1   6     0    -176.202     0.016   0.408   1.397   0.961
 O2   C6 #8      C5 #7      H5        6   1   1   5     0      64.967     0.419  -0.654   1.072   0.279
 O2   C6 #8      C10 #16    O5        6   1   1   6     0      57.280     1.308   0.408   1.397   0.961
 O2   C6 #8      C10 #16    H11       6   1   1   5     0     177.161     0.004  -0.654   1.072   0.279
 O2   C6 #8      C10 #16    H12       6   1   1   5     0     -60.949     0.334  -0.654   1.072   0.279
 O2   C7 #10     C3 #5      H3        6   1   1   5     0     -60.325     0.320  -0.654   1.072   0.279
 C7   S1 #1      C1 #2      C8        1  15   1   4     0      71.909     0.038   0.000   0.000   0.400
 C7   S1 #1      C1 #2      H1        1  15   1   5     0    -170.187     0.031   1.143  -0.231   0.447
 C7   C3 #5      C4 #6      O3        1   1   1   6     0    -174.548     0.024  -0.688   1.757   0.477
 C7   C3 #5      C4 #6      H4        1   1   1   5     0      68.911    -0.100   0.639  -0.630   0.264
 C7   O2 #9      C6 #8      C10       1   6   1   1     0    -176.734     0.007  -0.681   0.755   0.755
 C7   O2 #9      C6 #8      H6        1   6   1   5     0     -60.355     0.668   0.571   0.319   0.570
 C8   C1 #2      C2 #3      C9        4   1   1   1     0      59.484     0.000   0.000   0.000   0.300
 C8   C1 #2      C2 #3      H2        4   1   1   5     0     177.783     0.001   0.000   0.000   0.300
 C9   C2 #3      C1 #2      H1        1   1   1   5     0     -60.445     0.000   0.639  -0.630   0.264
 O3   C4 #6      C3 #5      H3        6   1   1   5     0     -53.872     0.187  -0.654   1.072   0.279
 O3   C4 #6      C5 #7      O4        6   1   1   6     0     -63.221     1.416   0.408   1.397   0.961
 O3   C4 #6      C5 #7      H5        6   1   1   5     0      53.638     0.182  -0.654   1.072   0.279
 O4   C5 #7      C4 #6      H4        6   1   1   5     0      52.185     0.153  -0.654   1.072   0.279
 O4   C5 #7      C6 #8      C10       6   1   1   1     0      64.382     0.942  -0.688   1.757   0.477
 O4   C5 #7      C6 #8      H6        6   1   1   5     0     -56.059     0.231  -0.654   1.072   0.279
 C10  C6 #8      C5 #7      H5        1   1   1   5     0     -54.449     0.094   0.639  -0.630   0.264
 O5   C10 #16    C6 #8      H6        6   1   1   5     0     -59.288     0.298  -0.654   1.072   0.279
 H1   C1 #2      C2 #3      H2        5   1   1   5     0      57.854    -0.775   0.284  -1.386   0.314
 H2   C2 #3      C9 #13     H8        5   1   1   5     0     -65.121    -0.933   0.284  -1.386   0.314
 H2   C2 #3      C9 #13     H9        5   1   1   5     0     172.682    -0.010   0.284  -1.386   0.314
 H2   C2 #3      C9 #13     H10       5   1   1   5     0      55.065    -0.703   0.284  -1.386   0.314
 H3   C3 #5      C4 #6      H4        5   1   1   5     0    -170.413    -0.017   0.284  -1.386   0.314
 H3   C3 #5      C7 #10     H7        5   1   1   5     0     178.457     0.000   0.284  -1.386   0.314
 H4   C4 #6      C5 #7      H5        5   1   1   5     0     169.045    -0.022   0.284  -1.386   0.314
 H4   C4 #6      O3 #14     H13       5   1   6  21     0      67.208     0.191   0.596  -0.276   0.346
 H5   C5 #7      C6 #8      H6        5   1   1   5     0    -174.889    -0.005   0.284  -1.386   0.314
 H5   C5 #7      O4 #15     H14       5   1   6  21     0     -69.300     0.182   0.596  -0.276   0.346
 H6   C6 #8      C10 #16    H11       5   1   1   5     0      60.593    -0.840   0.284  -1.386   0.314
 H6   C6 #8      C10 #16    H12       5   1   1   5     0    -177.517    -0.001   0.284  -1.386   0.314
 H11  C10 #16    O5 #17     H15       5   1   6  21     0    -171.098     0.015   0.596  -0.276   0.346
 H12  C10 #16    O5 #17     H15       5   1   6  21     0      71.587     0.175   0.596  -0.276   0.346

   TOTAL TORSION STRAIN ENERGY =    11.5490


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

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
   106.811    18.892    52.904   -34.012    86.774     1.146

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 O1 #4      S1 #1       3.172    1.010    2.161   -1.151   19.914  4.057  0.117 
 C3 #5      C1 #2       3.000    0.855    1.646   -0.790    9.832  3.938  0.068 
 C4 #6      S1 #1       4.132   -0.128    0.148   -0.276   -7.670  4.180  0.128 
 C4 #6      C1 #2       4.405   -0.049    0.016   -0.065    8.974  3.938  0.068 
 C4 #6      C2 #3       3.713   -0.057    0.142   -0.199    5.188  3.938  0.068 
 C5 #7      S1 #1       4.585   -0.101    0.038   -0.140   -9.227  4.180  0.128 
 C5 #7      O1 #4       3.765   -0.068    0.069   -0.137  -10.237  3.771  0.068 
 C6 #8      S1 #1       3.996   -0.117    0.226   -0.344   -7.928  4.180  0.128 
 C6 #8      O1 #4       4.205   -0.050    0.016   -0.066  -12.238  3.771  0.068 
 C6 #8      C3 #5       2.903    1.318    2.294   -0.976    6.613  3.938  0.068 
 O2 #9      C1 #2       4.064   -0.057    0.026   -0.083  -14.579  3.771  0.068 
 O2 #9      C2 #3       4.301   -0.045    0.012   -0.057  -11.966  3.771  0.068 
 O2 #9      O1 #4       3.725   -0.071    0.042   -0.113   20.689  3.558  0.076 
 O2 #9      C4 #6       2.867    0.881    1.683   -0.802  -13.388  3.771  0.068 
 C7 #10     C2 #3       3.001    0.851    1.639   -0.788   11.657  3.938  0.068 
 C7 #10     C5 #7       2.887    1.406    2.415   -1.009   12.108  3.938  0.068 
 C8 #11     O1 #4       3.001    0.721    1.427   -0.706  -16.325  3.909  0.064 
 C8 #11     C3 #5       3.673   -0.025    0.229   -0.254    8.919  4.053  0.067 
 C8 #11     C7 #10      3.244    0.393    0.960   -0.567   13.769  4.053  0.067 
 N1 #12     S1 #1       3.726   -0.019    0.516   -0.535   16.903  4.162  0.130 
 N1 #12     C2 #3       3.521   -0.017    0.262   -0.279  -10.880  3.914  0.070 
 N1 #12     O1 #4       3.773   -0.071    0.064   -0.135   27.100  3.742  0.071 
 N1 #12     C3 #5       4.476   -0.046    0.012   -0.058  -11.445  3.914  0.070 
 N1 #12     C7 #10      3.978   -0.069    0.057   -0.126  -23.424  3.914  0.070 
 C9 #13     S1 #1       4.174   -0.128    0.130   -0.259    0.000  4.180  0.128 
 C9 #13     C3 #5       3.700   -0.055    0.149   -0.204    0.000  3.938  0.068 
 C9 #13     C7 #10      4.429   -0.048    0.015   -0.063    0.000  3.938  0.068 
 C9 #13     C8 #11      3.019    1.139    2.039   -0.900    0.000  4.053  0.067 
 C9 #13     N1 #12      3.767   -0.066    0.113   -0.179    0.000  3.914  0.070 
 O3 #14     C2 #3       4.130   -0.054    0.021   -0.075  -15.125  3.771  0.068 
 O3 #14     O1 #4       2.840    0.471    1.130   -0.659   32.815  3.558  0.076 
 O3 #14     C6 #8       3.761   -0.068    0.070   -0.138  -12.443  3.771  0.068 
 O3 #14     C7 #10      3.771   -0.068    0.068   -0.136  -22.607  3.771  0.068 
 O4 #15     C3 #5       3.771   -0.068    0.068   -0.136  -12.410  3.771  0.068 
 O4 #15     O2 #9       3.702   -0.072    0.046   -0.118   25.277  3.558  0.076 
 O4 #15     C7 #10      4.168   -0.052    0.018   -0.070  -27.300  3.771  0.068 
 O4 #15     O3 #14      2.840    0.472    1.131   -0.659   39.851  3.558  0.076 
 C10 #16    S1 #1       5.037   -0.064    0.011   -0.075   -8.409  4.180  0.128 
 C10 #16    C3 #5       4.298   -0.055    0.022   -0.076    5.988  3.938  0.068 
 C10 #16    C4 #6       3.876   -0.067    0.083   -0.150    4.974  3.938  0.068 
 C10 #16    C7 #10      3.702   -0.055    0.148   -0.203    9.479  3.938  0.068 
 C10 #16    O4 #15      2.996    0.454    1.059   -0.605  -15.570  3.771  0.068 
 O5 #17     C5 #7       3.782   -0.068    0.065   -0.133  -12.376  3.771  0.068 
 O5 #17     O2 #9       2.769    0.706    1.481   -0.775   33.639  3.558  0.076 
 O5 #17     C7 #10      4.079   -0.057    0.025   -0.081  -27.893  3.771  0.068 
 H1 #18     O1 #4       3.410   -0.034    0.025   -0.060    0.000  3.325  0.035 
 H1 #18     C7 #10      3.724   -0.027    0.018   -0.045    0.000  3.599  0.028 
 H1 #18     N1 #12      3.162    0.002    0.131   -0.129    0.000  3.563  0.030 
 H1 #18     C9 #13      2.789    0.277    0.570   -0.293    0.000  3.599  0.028 
 H2 #19     S1 #1       2.924    0.765    1.367   -0.602    0.000  3.929  0.044 
 H2 #19     C3 #5       2.593    0.717    1.184   -0.467    0.000  3.599  0.028 
 H2 #19     C7 #10      3.326   -0.018    0.076   -0.094    0.000  3.599  0.028 
 H2 #19     C8 #11      3.444   -0.013    0.076   -0.089    0.000  3.763  0.025 
 H2 #19     H1 #18      2.475    0.057    0.198   -0.141    0.000  2.970  0.022 
 H3 #20     S1 #1       2.969    0.628    1.174   -0.546    0.000  3.929  0.044 
 H3 #20     C1 #2       3.373   -0.022    0.064   -0.086    0.000  3.599  0.028 
 H3 #20     C2 #3       2.623    0.626    1.061   -0.434    0.000  3.599  0.028 
 H3 #20     C5 #7       2.795    0.268    0.557   -0.289    0.000  3.599  0.028 
 H3 #20     C6 #8       3.316   -0.017    0.079   -0.096    0.000  3.599  0.028 
 H3 #20     O2 #9       2.725    0.134    0.391   -0.257    0.000  3.325  0.035 
 H3 #20     O3 #14      2.619    0.271    0.603   -0.332    0.000  3.325  0.035 
 H3 #20     H2 #19      2.335    0.171    0.376   -0.205    0.000  2.970  0.022 
 H4 #21     O1 #4       2.607    0.291    0.632   -0.342    0.000  3.325  0.035 
 H4 #21     C6 #8       2.835    0.216    0.480   -0.264    0.000  3.599  0.028 
 H4 #21     O2 #9       3.343   -0.035    0.033   -0.068    0.000  3.325  0.035 
 H4 #21     C7 #10      2.812    0.245    0.523   -0.278    0.000  3.599  0.028 
 H4 #21     O4 #15      2.616    0.276    0.611   -0.334    0.000  3.325  0.035 
 H4 #21     H3 #20      3.060   -0.021    0.015   -0.035    0.000  2.970  0.022 
 H5 #22     C3 #5       2.823    0.230    0.501   -0.271    0.000  3.599  0.028 
 H5 #22     O2 #9       2.749    0.111    0.355   -0.243    0.000  3.325  0.035 
 H5 #22     C7 #10      3.338   -0.019    0.072   -0.092    0.000  3.599  0.028 
 H5 #22     O3 #14      2.604    0.296    0.641   -0.344    0.000  3.325  0.035 
 H5 #22     C10 #16     2.740    0.357    0.686   -0.328    0.000  3.599  0.028 
 H5 #22     H3 #20      2.646   -0.001    0.091   -0.092    0.000  2.970  0.022 
 H5 #22     H4 #21      3.065   -0.021    0.014   -0.035    0.000  2.970  0.022 
 H6 #23     S1 #1       4.279   -0.036    0.015   -0.051    0.000  3.929  0.044 
 H6 #23     C3 #5       3.305   -0.016    0.082   -0.098    0.000  3.599  0.028 
 H6 #23     C4 #6       2.802    0.259    0.543   -0.285    0.000  3.599  0.028 
 H6 #23     C7 #10      2.623    0.625    1.059   -0.434    0.000  3.599  0.028 
 H6 #23     O4 #15      2.696    0.164    0.440   -0.275    0.000  3.325  0.035 
 H6 #23     O5 #17      2.643    0.234    0.547   -0.313    0.000  3.325  0.035 
 H6 #23     H4 #21      2.689   -0.008    0.075   -0.082    0.000  2.970  0.022 
 H6 #23     H5 #22      3.088   -0.020    0.013   -0.033    0.000  2.970  0.022 
 H7 #24     C1 #2       2.958    0.100    0.301   -0.201    0.000  3.599  0.028 
 H7 #24     C2 #3       3.372   -0.022    0.064   -0.086    0.000  3.599  0.028 
 H7 #24     O1 #4       2.749    0.111    0.354   -0.243    0.000  3.325  0.035 
 H7 #24     C4 #6       2.771    0.304    0.610   -0.306    0.000  3.599  0.028 
 H7 #24     C5 #7       3.268   -0.012    0.094   -0.105    0.000  3.599  0.028 
 H7 #24     C6 #8       2.623    0.625    1.059   -0.434    0.000  3.599  0.028 
 H7 #24     C8 #11      2.900    0.269    0.540   -0.271    0.000  3.763  0.025 
 H7 #24     N1 #12      3.342   -0.024    0.067   -0.090    0.000  3.563  0.030 
 H7 #24     H3 #20      3.106   -0.020    0.012   -0.032    0.000  2.970  0.022 
 H7 #24     H4 #21      2.645   -0.001    0.091   -0.092    0.000  2.970  0.022 
 H7 #24     H6 #23      2.383    0.121    0.302   -0.180    0.000  2.970  0.022 
 H8 #25     C1 #2       2.781    0.289    0.588   -0.299    0.000  3.599  0.028 
 H8 #25     O1 #4       3.355   -0.035    0.031   -0.067    0.000  3.325  0.035 
 H8 #25     C8 #11      3.320    0.005    0.118   -0.113    0.000  3.763  0.025 
 H8 #25     H1 #18      2.570    0.018    0.128   -0.111    0.000  2.970  0.022 
 H8 #25     H2 #19      2.505    0.042    0.173   -0.131    0.000  2.970  0.022 
 H9 #26     C1 #2       2.885    0.161    0.397   -0.236    0.000  3.599  0.028 
 H9 #26     O1 #4       2.638    0.242    0.559   -0.317    0.000  3.325  0.035 
 H9 #26     C8 #11      2.782    0.469    0.823   -0.354    0.000  3.763  0.025 
 H9 #26     N1 #12      3.213   -0.009    0.108   -0.117    0.000  3.563  0.030 
 H9 #26     H2 #19      3.054   -0.021    0.015   -0.036    0.000  2.970  0.022 
 H10 #27    C1 #2       3.499   -0.027    0.040   -0.067    0.000  3.599  0.028 
 H10 #27    O1 #4       2.638    0.240    0.557   -0.317    0.000  3.325  0.035 
 H10 #27    H2 #19      2.418    0.093    0.257   -0.164    0.000  2.970  0.022 
 H11 #28    C5 #7       2.816    0.239    0.515   -0.276    0.000  3.599  0.028 
 H11 #28    O2 #9       3.366   -0.035    0.030   -0.065    0.000  3.325  0.035 
 H11 #28    O4 #15      2.720    0.139    0.399   -0.260    0.000  3.325  0.035 
 H11 #28    H5 #22      3.103   -0.020    0.012   -0.032    0.000  2.970  0.022 
 H11 #28    H6 #23      2.502    0.043    0.175   -0.131    0.000  2.970  0.022 
 H12 #29    C5 #7       2.797    0.266    0.554   -0.288    0.000  3.599  0.028 
 H12 #29    O2 #9       2.672    0.194    0.486   -0.292    0.000  3.325  0.035 
 H12 #29    O4 #15      3.396   -0.035    0.027   -0.061    0.000  3.325  0.035 
 H12 #29    H5 #22      2.553    0.023    0.139   -0.115    0.000  2.970  0.022 
 H12 #29    H6 #23      3.066   -0.021    0.014   -0.035    0.000  2.970  0.022 
 H13 #30    O1 #4       2.374   -0.018    0.031   -0.049  -30.691  2.469  0.019 
 H13 #30    C3 #5       2.507    0.392    0.766   -0.374   10.910  3.276  0.033 
 H13 #30    C5 #7       3.242   -0.033    0.038   -0.071    8.473  3.276  0.033 
 H13 #30    H3 #20      2.758   -0.021    0.025   -0.046    0.000  2.792  0.021 
 H13 #30    H4 #21      2.284    0.083    0.238   -0.156    0.000  2.792  0.021 
 H14 #31    C4 #6       2.446    0.546    0.984   -0.438   11.176  3.276  0.033 
 H14 #31    C6 #8       3.259   -0.033    0.035   -0.068    8.430  3.276  0.033 
 H14 #31    O3 #14      2.343   -0.017    0.036   -0.053  -37.737  2.469  0.019 
 H14 #31    H4 #21      2.686   -0.020    0.035   -0.054    0.000  2.792  0.021 
 H14 #31    H5 #22      2.312    0.064    0.208   -0.144    0.000  2.792  0.021 
 H15 #32    C6 #8       2.460    0.507    0.930   -0.423   11.115  3.276  0.033 
 H15 #32    O2 #9       2.262   -0.010    0.056   -0.067  -32.170  2.469  0.019 
 H15 #32    C7 #10      3.533   -0.028    0.012   -0.040   18.906  3.276  0.033 
 H15 #32    H6 #23      2.764   -0.021    0.024   -0.045    0.000  2.792  0.021 
 H15 #32    H11 #28     2.834   -0.021    0.017   -0.038    0.000  2.792  0.021 
 H15 #32    H12 #29     2.329    0.055    0.192   -0.138    0.000  2.792  0.021 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


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

 New Subject Molecule:
                                                                       9832115501

 
 
 New Structure Name/Conformational Index: CEWCUC10

 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

 RING  3 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>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 P1 #1        25    O1 #2        32    C1 #3        37    C2 #4        37
 C3 #5        37    C4 #6        37    C5 #7        37    C6 #8        37
 C7 #9        37    C8 #10       37    C9 #11       37    C10 #12      37
 C11 #13      37    C12 #14      37    C13 #15      37    C14 #16      37
 C15 #17      37    C16 #18      37    C17 #19      37    C18 #20      37
 H10 #21       5    H11 #22       5    H12 #23       5    H13 #24       5
 H14 #25       5    H15 #26       5    H16 #27       5    H17 #28       5
 H18 #29       5    H19 #30       5    H20 #31       5    H21 #32       5
 H22 #33       5    H23 #34       5    H24 #35       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 P1 #1       PO     O1 #2       OP     C1 #3       CB     C2 #4       CB  
 C3 #5       CB     C4 #6       CB     C5 #7       CB     C6 #8       CB  
 C7 #9       CB     C8 #10      CB     C9 #11      CB     C10 #12     CB  
 C11 #13     CB     C12 #14     CB     C13 #15     CB     C14 #16     CB  
 C15 #17     CB     C16 #18     CB     C17 #19     CB     C18 #20     CB  
 H10 #21     HC     H11 #22     HC     H12 #23     HC     H13 #24     HC  
 H14 #25     HC     H15 #26     HC     H16 #27     HC     H17 #28     HC  
 H18 #29     HC     H19 #30     HC     H20 #31     HC     H21 #32     HC  
 H22 #33     HC     H23 #34     HC     H24 #35     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 P1 #1      1.117    O1 #2     -0.700    C1 #3     -0.139    C2 #4     -0.150
 C3 #5     -0.150    C4 #6     -0.150    C5 #7     -0.150    C6 #8     -0.150
 C7 #9     -0.139    C8 #10    -0.150    C9 #11    -0.150    C10 #12   -0.150
 C11 #13   -0.150    C12 #14   -0.150    C13 #15   -0.139    C14 #16   -0.150
 C15 #17   -0.150    C16 #18   -0.150    C17 #19   -0.150    C18 #20   -0.150
 H10 #21    0.150    H11 #22    0.150    H12 #23    0.150    H13 #24    0.150
 H14 #25    0.150    H15 #26    0.150    H16 #27    0.150    H17 #28    0.150
 H18 #29    0.150    H19 #30    0.150    H20 #31    0.150    H21 #32    0.150
 H22 #33    0.150    H23 #34    0.150    H24 #35    0.150
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 P1 #1      0.000    O1 #2      0.000    C1 #3      0.000    C2 #4      0.000
 C3 #5      0.000    C4 #6      0.000    C5 #7      0.000    C6 #8      0.000
 C7 #9      0.000    C8 #10     0.000    C9 #11     0.000    C10 #12    0.000
 C11 #13    0.000    C12 #14    0.000    C13 #15    0.000    C14 #16    0.000
 C15 #17    0.000    C16 #18    0.000    C17 #19    0.000    C18 #20    0.000
 H10 #21    0.000    H11 #22    0.000    H12 #23    0.000    H13 #24    0.000
 H14 #25    0.000    H15 #26    0.000    H16 #27    0.000    H17 #28    0.000
 H18 #29    0.000    H19 #30    0.000    H20 #31    0.000    H21 #32    0.000
 H22 #33    0.000    H23 #34    0.000    H24 #35    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)    113.91582
 
 Bond Stretching          5.71859
 Angle Bending            1.41210
 Out-of-Plane Bending     0.00209
 Stretch-Bend            -0.95321
 Bond Torsion
     Rotatable Bonds      0.00000
     Ring Bonds           0.02867
     Total Torsion        0.02867
 Nonbonded
     vdW Repulsion       78.51085
     vdW Attraction     -40.50676
     Net vdW             38.00409
 Electrostatic           69.70350
 
     RMS gradient =  2.49E-02 Kcal/A
 OPTIMOL>  # anal
 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      O1 #2         25   32     0      1.520    1.510    0.010     0.064     8.296
 P1 #1      C1 #3         25   37     0      1.804    1.755    0.049     0.565     3.586
 P1 #1      C7 #9         25   37     0      1.804    1.755    0.049     0.564     3.586
 P1 #1      C13 #15       25   37     0      1.804    1.755    0.049     0.563     3.586
 C1 #3      C2 #4         37   37     0      1.404    1.374    0.030     0.340     5.573
 C1 #3      C6 #8         37   37     0      1.403    1.374    0.029     0.309     5.573
 C2 #4      C3 #5         37   37     0      1.395    1.374    0.021     0.168     5.573
 C2 #4      H10 #21       37    5     0      1.089    1.084    0.005     0.011     5.306
 C3 #5      C4 #6         37   37     0      1.393    1.374    0.019     0.138     5.573
 C3 #5      H11 #22       37    5     0      1.087    1.084    0.003     0.004     5.306
 C4 #6      C5 #7         37   37     0      1.394    1.374    0.020     0.148     5.573
 C4 #6      H12 #23       37    5     0      1.087    1.084    0.003     0.003     5.306
 C5 #7      C6 #8         37   37     0      1.396    1.374    0.022     0.193     5.573
 C5 #7      H13 #24       37    5     0      1.087    1.084    0.003     0.004     5.306
 C6 #8      H14 #25       37    5     0      1.087    1.084    0.003     0.003     5.306
 C7 #9      C8 #10        37   37     0      1.404    1.374    0.030     0.341     5.573
 C7 #9      C12 #14       37   37     0      1.403    1.374    0.029     0.308     5.573
 C8 #10     C9 #11        37   37     0      1.395    1.374    0.021     0.168     5.573
 C8 #10     H15 #26       37    5     0      1.089    1.084    0.005     0.011     5.306
 C9 #11     C10 #12       37   37     0      1.393    1.374    0.019     0.138     5.573
 C9 #11     H16 #27       37    5     0      1.087    1.084    0.003     0.004     5.306
 C10 #12    C11 #13       37   37     0      1.394    1.374    0.020     0.148     5.573
 C10 #12    H17 #28       37    5     0      1.087    1.084    0.003     0.003     5.306
 C11 #13    C12 #14       37   37     0      1.396    1.374    0.022     0.193     5.573
 C11 #13    H18 #29       37    5     0      1.087    1.084    0.003     0.004     5.306
 C12 #14    H19 #30       37    5     0      1.087    1.084    0.003     0.004     5.306
 C13 #15    C14 #16       37   37     0      1.404    1.374    0.030     0.341     5.573
 C13 #15    C18 #20       37   37     0      1.403    1.374    0.029     0.310     5.573
 C14 #16    C15 #17       37   37     0      1.395    1.374    0.021     0.169     5.573
 C14 #16    H20 #31       37    5     0      1.089    1.084    0.005     0.011     5.306
 C15 #17    C16 #18       37   37     0      1.393    1.374    0.019     0.137     5.573
 C15 #17    H21 #32       37    5     0      1.087    1.084    0.003     0.004     5.306
 C16 #18    C17 #19       37   37     0      1.394    1.374    0.020     0.148     5.573
 C16 #18    H22 #33       37    5     0      1.087    1.084    0.003     0.003     5.306
 C17 #19    C18 #20       37   37     0      1.396    1.374    0.022     0.191     5.573
 C17 #19    H23 #34       37    5     0      1.087    1.084    0.003     0.004     5.306
 C18 #20    H24 #35       37    5     0      1.087    1.084    0.003     0.003     5.306

      TOTAL BOND STRAIN ENERGY =     5.7186


 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   P1 #1      C1    32   25   37    0     110.846    113.430     -2.584      0.163      1.097
 O1   P1 #1      C7    32   25   37    0     110.847    113.430     -2.583      0.163      1.097
 O1   P1 #1      C13   32   25   37    0     110.850    113.430     -2.580      0.163      1.097
 C1   P1 #1      C7    37   25   37    0     108.059    107.124      0.935      0.018      0.947
 C1   P1 #1      C13   37   25   37    0     108.060    107.124      0.936      0.018      0.947
 C7   P1 #1      C13   37   25   37    0     108.061    107.124      0.937      0.018      0.947
 P1   C1 #3      C2    25   37   37    0     118.640    121.600     -2.960      0.141      0.718
 P1   C1 #3      C6    25   37   37    0     122.670    121.600      1.070      0.018      0.718
 C2   C1 #3      C6    37   37   37    0     118.689    119.977     -1.288      0.025      0.669
 C1   C2 #4      C3    37   37   37    0     120.753    119.977      0.776      0.009      0.669
 C1   C2 #4      H10   37   37    5    0     119.619    120.571     -0.952      0.011      0.563
 C3   C2 #4      H10   37   37    5    0     119.626    120.571     -0.945      0.011      0.563
 C2   C3 #5      C4    37   37   37    0     119.941    119.977     -0.036      0.000      0.669
 C2   C3 #5      H11   37   37    5    0     119.945    120.571     -0.626      0.005      0.563
 C4   C3 #5      H11   37   37    5    0     120.114    120.571     -0.457      0.003      0.563
 C3   C4 #6      C5    37   37   37    0     119.975    119.977     -0.002      0.000      0.669
 C3   C4 #6      H12   37   37    5    0     119.977    120.571     -0.594      0.004      0.563
 C5   C4 #6      H12   37   37    5    0     120.047    120.571     -0.524      0.003      0.563
 C4   C5 #7      C6    37   37   37    0     120.144    119.977      0.167      0.000      0.669
 C4   C5 #7      H13   37   37    5    0     119.888    120.571     -0.683      0.006      0.563
 C6   C5 #7      H13   37   37    5    0     119.967    120.571     -0.604      0.005      0.563
 C1   C6 #8      C5    37   37   37    0     120.497    119.977      0.520      0.004      0.669
 C1   C6 #8      H14   37   37    5    0     120.814    120.571      0.243      0.001      0.563
 C5   C6 #8      H14   37   37    5    0     118.689    120.571     -1.882      0.044      0.563
 P1   C7 #9      C8    25   37   37    0     118.639    121.600     -2.961      0.141      0.718
 P1   C7 #9      C12   25   37   37    0     122.669    121.600      1.069      0.018      0.718
 C8   C7 #9      C12   37   37   37    0     118.690    119.977     -1.287      0.025      0.669
 C7   C8 #10     C9    37   37   37    0     120.751    119.977      0.774      0.009      0.669
 C7   C8 #10     H15   37   37    5    0     119.621    120.571     -0.950      0.011      0.563
 C9   C8 #10     H15   37   37    5    0     119.628    120.571     -0.943      0.011      0.563
 C8   C9 #11     C10   37   37   37    0     119.939    119.977     -0.038      0.000      0.669
 C8   C9 #11     H16   37   37    5    0     119.943    120.571     -0.628      0.005      0.563
 C10  C9 #11     H16   37   37    5    0     120.117    120.571     -0.454      0.003      0.563
 C9   C10 #12    C11   37   37   37    0     119.980    119.977      0.003      0.000      0.669
 C9   C10 #12    H17   37   37    5    0     119.973    120.571     -0.598      0.004      0.563
 C11  C10 #12    H17   37   37    5    0     120.047    120.571     -0.524      0.003      0.563
 C10  C11 #13    C12   37   37   37    0     120.141    119.977      0.164      0.000      0.669
 C10  C11 #13    H18   37   37    5    0     119.887    120.571     -0.684      0.006      0.563
 C12  C11 #13    H18   37   37    5    0     119.971    120.571     -0.600      0.004      0.563
 C7   C12 #14    C11   37   37   37    0     120.499    119.977      0.522      0.004      0.669
 C7   C12 #14    H19   37   37    5    0     120.815    120.571      0.244      0.001      0.563
 C11  C12 #14    H19   37   37    5    0     118.686    120.571     -1.885      0.044      0.563
 P1   C13 #15    C14   25   37   37    0     118.640    121.600     -2.960      0.141      0.718
 P1   C13 #15    C18   25   37   37    0     122.672    121.600      1.072      0.018      0.718
 C14  C13 #15    C18   37   37   37    0     118.686    119.977     -1.291      0.025      0.669
 C13  C14 #16    C15   37   37   37    0     120.753    119.977      0.776      0.009      0.669
 C13  C14 #16    H20   37   37    5    0     119.618    120.571     -0.953      0.011      0.563
 C15  C14 #16    H20   37   37    5    0     119.628    120.571     -0.943      0.011      0.563
 C14  C15 #17    C16   37   37   37    0     119.937    119.977     -0.040      0.000      0.669
 C14  C15 #17    H21   37   37    5    0     119.941    120.571     -0.630      0.005      0.563
 C16  C15 #17    H21   37   37    5    0     120.121    120.571     -0.450      0.003      0.563
 C15  C16 #18    C17   37   37   37    0     119.979    119.977      0.002      0.000      0.669
 C15  C16 #18    H22   37   37    5    0     119.974    120.571     -0.597      0.004      0.563
 C17  C16 #18    H22   37   37    5    0     120.046    120.571     -0.525      0.003      0.563
 C16  C17 #19    C18   37   37   37    0     120.146    119.977      0.169      0.000      0.669
 C16  C17 #19    H23   37   37    5    0     119.885    120.571     -0.686      0.006      0.563
 C18  C17 #19    H23   37   37    5    0     119.969    120.571     -0.602      0.004      0.563
 C13  C18 #20    C17   37   37   37    0     120.498    119.977      0.521      0.004      0.669
 C13  C18 #20    H24   37   37    5    0     120.813    120.571      0.242      0.001      0.563
 C17  C18 #20    H24   37   37    5    0     118.689    120.571     -1.882      0.044      0.563

     TOTAL ANGLE STRAIN ENERGY =     1.4121


 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   P1 #1      C1    32   25   37    0     110.846     -2.584      0.010     -0.020      0.300
 C1   P1 #1      O1    37   25   32    0     110.846     -2.584      0.049     -0.096      0.300
 O1   P1 #1      C7    32   25   37    0     110.847     -2.583      0.010     -0.020      0.300
 C7   P1 #1      O1    37   25   32    0     110.847     -2.583      0.049     -0.096      0.300
 O1   P1 #1      C13   32   25   37    0     110.850     -2.580      0.010     -0.020      0.300
 C13  P1 #1      O1    37   25   32    0     110.850     -2.580      0.049     -0.095      0.300
 C1   P1 #1      C7    37   25   37    0     108.059      0.935      0.049      0.035      0.300
 C7   P1 #1      C1    37   25   37    0     108.059      0.935      0.049      0.035      0.300
 C1   P1 #1      C13   37   25   37    0     108.060      0.936      0.049      0.035      0.300
 C13  P1 #1      C1    37   25   37    0     108.060      0.936      0.049      0.035      0.300
 C7   P1 #1      C13   37   25   37    0     108.061      0.937      0.049      0.035      0.300
 C13  P1 #1      C7    37   25   37    0     108.061      0.937      0.049      0.035      0.300
 P1   C1 #3      C2    25   37   37    0     118.640     -2.960      0.049     -0.183      0.500
 C2   C1 #3      P1    37   37   25    0     118.640     -2.960      0.030     -0.067      0.300
 P1   C1 #3      C6    25   37   37    0     122.670      1.070      0.049      0.066      0.500
 C6   C1 #3      P1    37   37   25    0     122.670      1.070      0.029      0.023      0.300
 C2   C1 #3      C6    37   37   37    0     118.689     -1.288      0.030      0.040     -0.411
 C6   C1 #3      C2    37   37   37    0     118.689     -1.288      0.029      0.038     -0.411
 C1   C2 #4      C3    37   37   37    0     120.753      0.776      0.030     -0.024     -0.411
 C3   C2 #4      C1    37   37   37    0     120.753      0.776      0.021     -0.017     -0.411
 C1   C2 #4      H10   37   37    5    0     119.619     -0.952      0.030     -0.018      0.250
 H10  C2 #4      C1     5   37   37    0     119.619     -0.952      0.005     -0.004      0.279
 C3   C2 #4      H10   37   37    5    0     119.626     -0.945      0.021     -0.012      0.250
 H10  C2 #4      C3     5   37   37    0     119.626     -0.945      0.005     -0.004      0.279
 C2   C3 #5      C4    37   37   37    0     119.941     -0.036      0.021      0.001     -0.411
 C4   C3 #5      C2    37   37   37    0     119.941     -0.036      0.019      0.001     -0.411
 C2   C3 #5      H11   37   37    5    0     119.945     -0.626      0.021     -0.008      0.250
 H11  C3 #5      C2     5   37   37    0     119.945     -0.626      0.003     -0.001      0.279
 C4   C3 #5      H11   37   37    5    0     120.114     -0.457      0.019     -0.005      0.250
 H11  C3 #5      C4     5   37   37    0     120.114     -0.457      0.003     -0.001      0.279
 C3   C4 #6      C5    37   37   37    0     119.975     -0.002      0.019      0.000     -0.411
 C5   C4 #6      C3    37   37   37    0     119.975     -0.002      0.020      0.000     -0.411
 C3   C4 #6      H12   37   37    5    0     119.977     -0.594      0.019     -0.007      0.250
 H12  C4 #6      C3     5   37   37    0     119.977     -0.594      0.003     -0.001      0.279
 C5   C4 #6      H12   37   37    5    0     120.047     -0.524      0.020     -0.006      0.250
 H12  C4 #6      C5     5   37   37    0     120.047     -0.524      0.003     -0.001      0.279
 C4   C5 #7      C6    37   37   37    0     120.144      0.167      0.020     -0.003     -0.411
 C6   C5 #7      C4    37   37   37    0     120.144      0.167      0.022     -0.004     -0.411
 C4   C5 #7      H13   37   37    5    0     119.888     -0.683      0.020     -0.008      0.250
 H13  C5 #7      C4     5   37   37    0     119.888     -0.683      0.003     -0.002      0.279
 C6   C5 #7      H13   37   37    5    0     119.967     -0.604      0.022     -0.009      0.250
 H13  C5 #7      C6     5   37   37    0     119.967     -0.604      0.003     -0.001      0.279
 C1   C6 #8      C5    37   37   37    0     120.497      0.520      0.029     -0.015     -0.411
 C5   C6 #8      C1    37   37   37    0     120.497      0.520      0.022     -0.012     -0.411
 C1   C6 #8      H14   37   37    5    0     120.814      0.243      0.029      0.004      0.250
 H14  C6 #8      C1     5   37   37    0     120.814      0.243      0.003      0.001      0.279
 C5   C6 #8      H14   37   37    5    0     118.689     -1.882      0.022     -0.027      0.250
 H14  C6 #8      C5     5   37   37    0     118.689     -1.882      0.003     -0.004      0.279
 P1   C7 #9      C8    25   37   37    0     118.639     -2.961      0.049     -0.183      0.500
 C8   C7 #9      P1    37   37   25    0     118.639     -2.961      0.030     -0.067      0.300
 P1   C7 #9      C12   25   37   37    0     122.669      1.069      0.049      0.066      0.500
 C12  C7 #9      P1    37   37   25    0     122.669      1.069      0.029      0.023      0.300
 C8   C7 #9      C12   37   37   37    0     118.690     -1.287      0.030      0.040     -0.411
 C12  C7 #9      C8    37   37   37    0     118.690     -1.287      0.029      0.038     -0.411
 C7   C8 #10     C9    37   37   37    0     120.751      0.774      0.030     -0.024     -0.411
 C9   C8 #10     C7    37   37   37    0     120.751      0.774      0.021     -0.017     -0.411
 C7   C8 #10     H15   37   37    5    0     119.621     -0.950      0.030     -0.018      0.250
 H15  C8 #10     C7     5   37   37    0     119.621     -0.950      0.005     -0.004      0.279
 C9   C8 #10     H15   37   37    5    0     119.628     -0.943      0.021     -0.012      0.250
 H15  C8 #10     C9     5   37   37    0     119.628     -0.943      0.005     -0.004      0.279
 C8   C9 #11     C10   37   37   37    0     119.939     -0.038      0.021      0.001     -0.411
 C10  C9 #11     C8    37   37   37    0     119.939     -0.038      0.019      0.001     -0.411
 C8   C9 #11     H16   37   37    5    0     119.943     -0.628      0.021     -0.008      0.250
 H16  C9 #11     C8     5   37   37    0     119.943     -0.628      0.003     -0.001      0.279
 C10  C9 #11     H16   37   37    5    0     120.117     -0.454      0.019     -0.005      0.250
 H16  C9 #11     C10    5   37   37    0     120.117     -0.454      0.003     -0.001      0.279
 C9   C10 #12    C11   37   37   37    0     119.980      0.003      0.019      0.000     -0.411
 C11  C10 #12    C9    37   37   37    0     119.980      0.003      0.020      0.000     -0.411
 C9   C10 #12    H17   37   37    5    0     119.973     -0.598      0.019     -0.007      0.250
 H17  C10 #12    C9     5   37   37    0     119.973     -0.598      0.003     -0.001      0.279
 C11  C10 #12    H17   37   37    5    0     120.047     -0.524      0.020     -0.006      0.250
 H17  C10 #12    C11    5   37   37    0     120.047     -0.524      0.003     -0.001      0.279
 C10  C11 #13    C12   37   37   37    0     120.141      0.164      0.020     -0.003     -0.411
 C12  C11 #13    C10   37   37   37    0     120.141      0.164      0.022     -0.004     -0.411
 C10  C11 #13    H18   37   37    5    0     119.887     -0.684      0.020     -0.008      0.250
 H18  C11 #13    C10    5   37   37    0     119.887     -0.684      0.003     -0.002      0.279
 C12  C11 #13    H18   37   37    5    0     119.971     -0.600      0.022     -0.008      0.250
 H18  C11 #13    C12    5   37   37    0     119.971     -0.600      0.003     -0.001      0.279
 C7   C12 #14    C11   37   37   37    0     120.499      0.522      0.029     -0.015     -0.411
 C11  C12 #14    C7    37   37   37    0     120.499      0.522      0.022     -0.012     -0.411
 C7   C12 #14    H19   37   37    5    0     120.815      0.244      0.029      0.004      0.250
 H19  C12 #14    C7     5   37   37    0     120.815      0.244      0.003      0.001      0.279
 C11  C12 #14    H19   37   37    5    0     118.686     -1.885      0.022     -0.027      0.250
 H19  C12 #14    C11    5   37   37    0     118.686     -1.885      0.003     -0.004      0.279
 P1   C13 #15    C14   25   37   37    0     118.640     -2.960      0.049     -0.182      0.500
 C14  C13 #15    P1    37   37   25    0     118.640     -2.960      0.030     -0.067      0.300
 P1   C13 #15    C18   25   37   37    0     122.672      1.072      0.049      0.066      0.500
 C18  C13 #15    P1    37   37   25    0     122.672      1.072      0.029      0.023      0.300
 C14  C13 #15    C18   37   37   37    0     118.686     -1.291      0.030      0.040     -0.411
 C18  C13 #15    C14   37   37   37    0     118.686     -1.291      0.029      0.038     -0.411
 C13  C14 #16    C15   37   37   37    0     120.753      0.776      0.030     -0.024     -0.411
 C15  C14 #16    C13   37   37   37    0     120.753      0.776      0.021     -0.017     -0.411
 C13  C14 #16    H20   37   37    5    0     119.618     -0.953      0.030     -0.018      0.250
 H20  C14 #16    C13    5   37   37    0     119.618     -0.953      0.005     -0.004      0.279
 C15  C14 #16    H20   37   37    5    0     119.628     -0.943      0.021     -0.012      0.250
 H20  C14 #16    C15    5   37   37    0     119.628     -0.943      0.005     -0.004      0.279
 C14  C15 #17    C16   37   37   37    0     119.937     -0.040      0.021      0.001     -0.411
 C16  C15 #17    C14   37   37   37    0     119.937     -0.040      0.019      0.001     -0.411
 C14  C15 #17    H21   37   37    5    0     119.941     -0.630      0.021     -0.008      0.250
 H21  C15 #17    C14    5   37   37    0     119.941     -0.630      0.003     -0.001      0.279
 C16  C15 #17    H21   37   37    5    0     120.121     -0.450      0.019     -0.005      0.250
 H21  C15 #17    C16    5   37   37    0     120.121     -0.450      0.003     -0.001      0.279
 C15  C16 #18    C17   37   37   37    0     119.979      0.002      0.019      0.000     -0.411
 C17  C16 #18    C15   37   37   37    0     119.979      0.002      0.020      0.000     -0.411
 C15  C16 #18    H22   37   37    5    0     119.974     -0.597      0.019     -0.007      0.250
 H22  C16 #18    C15    5   37   37    0     119.974     -0.597      0.003     -0.001      0.279
 C17  C16 #18    H22   37   37    5    0     120.046     -0.525      0.020     -0.006      0.250
 H22  C16 #18    C17    5   37   37    0     120.046     -0.525      0.003     -0.001      0.279
 C16  C17 #19    C18   37   37   37    0     120.146      0.169      0.020     -0.003     -0.411
 C18  C17 #19    C16   37   37   37    0     120.146      0.169      0.022     -0.004     -0.411
 C16  C17 #19    H23   37   37    5    0     119.885     -0.686      0.020     -0.008      0.250
 H23  C17 #19    C16    5   37   37    0     119.885     -0.686      0.003     -0.002      0.279
 C18  C17 #19    H23   37   37    5    0     119.969     -0.602      0.022     -0.008      0.250
 H23  C17 #19    C18    5   37   37    0     119.969     -0.602      0.003     -0.001      0.279
 C13  C18 #20    C17   37   37   37    0     120.498      0.521      0.029     -0.015     -0.411
 C17  C18 #20    C13   37   37   37    0     120.498      0.521      0.022     -0.012     -0.411
 C13  C18 #20    H24   37   37    5    0     120.813      0.242      0.029      0.004      0.250
 H24  C18 #20    C13    5   37   37    0     120.813      0.242      0.003      0.001      0.279
 C17  C18 #20    H24   37   37    5    0     118.689     -1.882      0.022     -0.026      0.250
 H24  C18 #20    C17    5   37   37    0     118.689     -1.882      0.003     -0.004      0.279

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.9532


 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
 --------------------------------------------------------------------------------
 P1   C1   C2   C6 #8         25 37 37 37         0.401       0.000      0.035
 P1   C1   C6   C2 #4         25 37 37 37        -0.418       0.000      0.035
 C2   C1   C6   P1 #1         37 37 37 25         0.401       0.000      0.035
 C1   C2   C3   H10 #21       37 37 37  5         0.329       0.000      0.015
 C1   C2   H10  C3 #5         37 37  5 37        -0.325       0.000      0.015
 C3   C2   H10  C1 #3         37 37  5 37         0.325       0.000      0.015
 C2   C3   C4   H11 #22       37 37 37  5         0.250       0.000      0.015
 C2   C3   H11  C4 #6         37 37  5 37        -0.250       0.000      0.015
 C4   C3   H11  C2 #4         37 37  5 37         0.251       0.000      0.015
 C3   C4   C5   H12 #23       37 37 37  5         0.290       0.000      0.015
 C3   C4   H12  C5 #7         37 37  5 37        -0.290       0.000      0.015
 C5   C4   H12  C3 #5         37 37  5 37         0.290       0.000      0.015
 C4   C5   C6   H13 #24       37 37 37  5         0.225       0.000      0.015
 C4   C5   H13  C6 #8         37 37  5 37        -0.225       0.000      0.015
 C6   C5   H13  C4 #6         37 37  5 37         0.225       0.000      0.015
 C1   C6   C5   H14 #25       37 37 37  5        -0.127       0.000      0.015
 C1   C6   H14  C5 #7         37 37  5 37         0.128       0.000      0.015
 C5   C6   H14  C1 #3         37 37  5 37        -0.125       0.000      0.015
 P1   C7   C8   C12 #14       25 37 37 37         0.402       0.000      0.035
 P1   C7   C12  C8 #10        25 37 37 37        -0.419       0.000      0.035
 C8   C7   C12  P1 #1         37 37 37 25         0.402       0.000      0.035
 C7   C8   C9   H15 #26       37 37 37  5         0.332       0.000      0.015
 C7   C8   H15  C9 #11        37 37  5 37        -0.329       0.000      0.015
 C9   C8   H15  C7 #9         37 37  5 37         0.329       0.000      0.015
 C8   C9   C10  H16 #27       37 37 37  5         0.244       0.000      0.015
 C8   C9   H16  C10 #12       37 37  5 37        -0.244       0.000      0.015
 C10  C9   H16  C8 #10        37 37  5 37         0.244       0.000      0.015
 C9   C10  C11  H17 #28       37 37 37  5         0.293       0.000      0.015
 C9   C10  H17  C11 #13       37 37  5 37        -0.293       0.000      0.015
 C11  C10  H17  C9 #11        37 37  5 37         0.293       0.000      0.015
 C10  C11  C12  H18 #29       37 37 37  5         0.220       0.000      0.015
 C10  C11  H18  C12 #14       37 37  5 37        -0.220       0.000      0.015
 C12  C11  H18  C10 #12       37 37  5 37         0.220       0.000      0.015
 C7   C12  C11  H19 #30       37 37 37  5        -0.131       0.000      0.015
 C7   C12  H19  C11 #13       37 37  5 37         0.131       0.000      0.015
 C11  C12  H19  C7 #9         37 37  5 37        -0.129       0.000      0.015
 P1   C13  C14  C18 #20       25 37 37 37         0.402       0.000      0.035
 P1   C13  C18  C14 #16       25 37 37 37        -0.419       0.000      0.035
 C14  C13  C18  P1 #1         37 37 37 25         0.402       0.000      0.035
 C13  C14  C15  H20 #31       37 37 37  5         0.331       0.000      0.015
 C13  C14  H20  C15 #17       37 37  5 37        -0.327       0.000      0.015
 C15  C14  H20  C13 #15       37 37  5 37         0.327       0.000      0.015
 C14  C15  C16  H21 #32       37 37 37  5         0.243       0.000      0.015
 C14  C15  H21  C16 #18       37 37  5 37        -0.243       0.000      0.015
 C16  C15  H21  C14 #16       37 37  5 37         0.243       0.000      0.015
 C15  C16  C17  H22 #33       37 37 37  5         0.296       0.000      0.015
 C15  C16  H22  C17 #19       37 37  5 37        -0.296       0.000      0.015
 C17  C16  H22  C15 #17       37 37  5 37         0.296       0.000      0.015
 C16  C17  C18  H23 #34       37 37 37  5         0.222       0.000      0.015
 C16  C17  H23  C18 #20       37 37  5 37        -0.221       0.000      0.015
 C18  C17  H23  C16 #18       37 37  5 37         0.221       0.000      0.015
 C13  C18  C17  H24 #35       37 37 37  5        -0.129       0.000      0.015
 C13  C18  H24  C17 #19       37 37  5 37         0.129       0.000      0.015
 C17  C18  H24  C13 #15       37 37  5 37        -0.127       0.000      0.015

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0021


 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      C3       25  37  37  37     0    -179.283     0.001   0.000   7.000   0.000
 P1   C1 #3      C2 #4      H10      25  37  37   5     0       1.096     0.003   0.000   7.000   0.000
 P1   C1 #3      C6 #8      C5       25  37  37  37     0     179.281     0.001   0.000   7.000   0.000
 P1   C1 #3      C6 #8      H14      25  37  37   5     0      -0.867     0.002   0.000   7.000   0.000
 P1   C7 #9      C8 #10     C9       25  37  37  37     0    -179.287     0.001   0.000   7.000   0.000
 P1   C7 #9      C8 #10     H15      25  37  37   5     0       1.095     0.003   0.000   7.000   0.000
 P1   C7 #9      C12 #14    C11      25  37  37  37     0     179.285     0.001   0.000   7.000   0.000
 P1   C7 #9      C12 #14    H19      25  37  37   5     0      -0.868     0.002   0.000   7.000   0.000
 P1   C13 #15    C14 #16    C15      25  37  37  37     0    -179.285     0.001   0.000   7.000   0.000
 P1   C13 #15    C14 #16    H20      25  37  37   5     0       1.095     0.003   0.000   7.000   0.000
 P1   C13 #15    C18 #20    C17      25  37  37  37     0     179.283     0.001   0.000   7.000   0.000
 P1   C13 #15    C18 #20    H24      25  37  37   5     0      -0.867     0.002   0.000   7.000   0.000
 O1   P1 #1      C1 #3      C2       32  25  37  37     0     -36.438     0.000   0.000   0.000   0.000
 O1   P1 #1      C1 #3      C6       32  25  37  37     0     144.037     0.000   0.000   0.000   0.000
 O1   P1 #1      C7 #9      C8       32  25  37  37     0     -36.435     0.000   0.000   0.000   0.000
 O1   P1 #1      C7 #9      C12      32  25  37  37     0     144.043     0.000   0.000   0.000   0.000
 O1   P1 #1      C13 #15    C14      32  25  37  37     0     -36.438     0.000   0.000   0.000   0.000
 O1   P1 #1      C13 #15    C18      32  25  37  37     0     144.040     0.000   0.000   0.000   0.000
 C1   P1 #1      C7 #9      C8       37  25  37  37     0      85.212     0.000   0.000   0.000   0.000
 C1   P1 #1      C7 #9      C12      37  25  37  37     0     -94.310     0.000   0.000   0.000   0.000
 C1   P1 #1      C13 #15    C14      37  25  37  37     0    -158.088     0.000   0.000   0.000   0.000
 C1   P1 #1      C13 #15    C18      37  25  37  37     0      22.390     0.000   0.000   0.000   0.000
 C1   C2 #4      C3 #5      C4       37  37  37  37     0      -0.084     0.000   0.000   7.000   0.000
 C1   C2 #4      C3 #5      H11      37  37  37   5     0    -179.795     0.000   0.000   7.000   0.000
 C1   C6 #8      C5 #7      C4       37  37  37  37     0       0.050     0.000   0.000   7.000   0.000
 C1   C6 #8      C5 #7      H13      37  37  37   5     0     179.790     0.000   0.000   7.000   0.000
 C2   C1 #3      P1 #1      C7       37  37  25  37     0    -158.086     0.000   0.000   0.000   0.000
 C2   C1 #3      P1 #1      C13      37  37  25  37     0      85.214     0.000   0.000   0.000   0.000
 C2   C1 #3      C6 #8      C5       37  37  37  37     0      -0.243     0.000   0.000   7.000   0.000
 C2   C1 #3      C6 #8      H14      37  37  37   5     0     179.609     0.000   0.000   7.000   0.000
 C2   C3 #5      C4 #6      C5       37  37  37  37     0      -0.113     0.000   0.000   7.000   0.000
 C2   C3 #5      C4 #6      H12      37  37  37   5     0    -179.778     0.000   0.000   7.000   0.000
 C3   C2 #4      C1 #3      C6       37  37  37  37     0       0.260     0.000   0.000   7.000   0.000
 C3   C4 #6      C5 #7      C6       37  37  37  37     0       0.130     0.000   0.000   7.000   0.000
 C3   C4 #6      C5 #7      H13      37  37  37   5     0    -179.610     0.000   0.000   7.000   0.000
 C4   C3 #5      C2 #4      H10      37  37  37   5     0     179.537     0.000   0.000   7.000   0.000
 C4   C5 #7      C6 #8      H14      37  37  37   5     0    -179.805     0.000   0.000   7.000   0.000
 C5   C4 #6      C3 #5      H11      37  37  37   5     0     179.597     0.000   0.000   7.000   0.000
 C6   C1 #3      P1 #1      C7       37  37  25  37     0      22.390     0.000   0.000   0.000   0.000
 C6   C1 #3      P1 #1      C13      37  37  25  37     0     -94.310     0.000   0.000   0.000   0.000
 C6   C1 #3      C2 #4      H10      37  37  37   5     0    -179.361     0.001   0.000   7.000   0.000
 C6   C5 #7      C4 #6      H12      37  37  37   5     0     179.795     0.000   0.000   7.000   0.000
 C7   P1 #1      C13 #15    C14      37  25  37  37     0      85.213     0.000   0.000   0.000   0.000
 C7   P1 #1      C13 #15    C18      37  25  37  37     0     -94.309     0.000   0.000   0.000   0.000
 C7   C8 #10     C9 #11     C10      37  37  37  37     0      -0.078     0.000   0.000   7.000   0.000
 C7   C8 #10     C9 #11     H16      37  37  37   5     0    -179.797     0.000   0.000   7.000   0.000
 C7   C12 #14    C11 #13    C10      37  37  37  37     0       0.045     0.000   0.000   7.000   0.000
 C7   C12 #14    C11 #13    H18      37  37  37   5     0     179.790     0.000   0.000   7.000   0.000
 C8   C7 #9      P1 #1      C13      37  37  25  37     0    -158.089     0.000   0.000   0.000   0.000
 C8   C7 #9      C12 #14    C11      37  37  37  37     0      -0.237     0.000   0.000   7.000   0.000
 C8   C7 #9      C12 #14    H19      37  37  37   5     0     179.610     0.000   0.000   7.000   0.000
 C8   C9 #11     C10 #12    C11      37  37  37  37     0      -0.120     0.000   0.000   7.000   0.000
 C8   C9 #11     C10 #12    H17      37  37  37   5     0    -179.781     0.000   0.000   7.000   0.000
 C9   C8 #10     C7 #9      C12      37  37  37  37     0       0.254     0.000   0.000   7.000   0.000
 C9   C10 #12    C11 #13    C12      37  37  37  37     0       0.136     0.000   0.000   7.000   0.000
 C9   C10 #12    C11 #13    H18      37  37  37   5     0    -179.610     0.000   0.000   7.000   0.000
 C10  C9 #11     C8 #10     H15      37  37  37   5     0     179.540     0.000   0.000   7.000   0.000
 C10  C11 #13    C12 #14    H19      37  37  37   5     0    -179.806     0.000   0.000   7.000   0.000
 C11  C10 #12    C9 #11     H16      37  37  37   5     0     179.599     0.000   0.000   7.000   0.000
 C12  C7 #9      P1 #1      C13      37  37  25  37     0      22.389     0.000   0.000   0.000   0.000
 C12  C7 #9      C8 #10     H15      37  37  37   5     0    -179.363     0.001   0.000   7.000   0.000
 C12  C11 #13    C10 #12    H17      37  37  37   5     0     179.797     0.000   0.000   7.000   0.000
 C13  C14 #16    C15 #17    C16      37  37  37  37     0      -0.079     0.000   0.000   7.000   0.000
 C13  C14 #16    C15 #17    H21      37  37  37   5     0    -179.799     0.000   0.000   7.000   0.000
 C13  C18 #20    C17 #19    C16      37  37  37  37     0       0.046     0.000   0.000   7.000   0.000
 C13  C18 #20    C17 #19    H23      37  37  37   5     0     179.790     0.000   0.000   7.000   0.000
 C14  C13 #15    C18 #20    C17      37  37  37  37     0      -0.239     0.000   0.000   7.000   0.000
 C14  C13 #15    C18 #20    H24      37  37  37   5     0     179.611     0.000   0.000   7.000   0.000
 C14  C15 #17    C16 #18    C17      37  37  37  37     0      -0.119     0.000   0.000   7.000   0.000
 C14  C15 #17    C16 #18    H22      37  37  37   5     0    -179.778     0.000   0.000   7.000   0.000
 C15  C14 #16    C13 #15    C18      37  37  37  37     0       0.256     0.000   0.000   7.000   0.000
 C15  C16 #18    C17 #19    C18      37  37  37  37     0       0.136     0.000   0.000   7.000   0.000
 C15  C16 #18    C17 #19    H23      37  37  37   5     0    -179.608     0.000   0.000   7.000   0.000
 C16  C15 #17    C14 #16    H20      37  37  37   5     0     179.541     0.000   0.000   7.000   0.000
 C16  C17 #19    C18 #20    H24      37  37  37   5     0    -179.807     0.000   0.000   7.000   0.000
 C17  C16 #18    C15 #17    H21      37  37  37   5     0     179.600     0.000   0.000   7.000   0.000
 C18  C13 #15    C14 #16    H20      37  37  37   5     0    -179.364     0.001   0.000   7.000   0.000
 C18  C17 #19    C16 #18    H22      37  37  37   5     0     179.794     0.000   0.000   7.000   0.000
 H10  C2 #4      C3 #5      H11       5  37  37   5     0      -0.174     0.000   0.000   7.000   0.000
 H11  C3 #5      C4 #6      H12       5  37  37   5     0      -0.068     0.000   0.000   7.000   0.000
 H12  C4 #6      C5 #7      H13       5  37  37   5     0       0.055     0.000   0.000   7.000   0.000
 H13  C5 #7      C6 #8      H14       5  37  37   5     0      -0.065     0.000   0.000   7.000   0.000
 H15  C8 #10     C9 #11     H16       5  37  37   5     0      -0.179     0.000   0.000   7.000   0.000
 H16  C9 #11     C10 #12    H17       5  37  37   5     0      -0.063     0.000   0.000   7.000   0.000
 H17  C10 #12    C11 #13    H18       5  37  37   5     0       0.052     0.000   0.000   7.000   0.000
 H18  C11 #13    C12 #14    H19       5  37  37   5     0      -0.060     0.000   0.000   7.000   0.000
 H20  C14 #16    C15 #17    H21       5  37  37   5     0      -0.179     0.000   0.000   7.000   0.000
 H21  C15 #17    C16 #18    H22       5  37  37   5     0      -0.059     0.000   0.000   7.000   0.000
 H22  C16 #18    C17 #19    H23       5  37  37   5     0       0.050     0.000   0.000   7.000   0.000
 H23  C17 #19    C18 #20    H24       5  37  37   5     0      -0.063     0.000   0.000   7.000   0.000

   TOTAL TORSION STRAIN ENERGY =     0.0287


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

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
   107.708    38.004    78.511   -40.507    69.703     0.000

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C2 #4      O1 #2       3.135    0.447    1.028   -0.581    8.210  3.955  0.064 
 C3 #5      P1 #1       4.078   -0.122    0.096   -0.218  -10.108  3.995  0.125 
 C3 #5      O1 #2       4.497   -0.043    0.012   -0.055    7.668  3.955  0.064 
 C4 #6      P1 #1       4.611   -0.078    0.019   -0.097  -11.936  3.995  0.125 
 C4 #6      C1 #3       2.808    3.782    5.579   -1.797    1.817  4.193  0.068 
 C5 #7      P1 #1       4.114   -0.120    0.085   -0.205  -10.021  3.995  0.125 
 C5 #7      C2 #4       2.785    4.091    5.983   -1.892    1.976  4.193  0.068 
 C6 #8      O1 #2       3.969   -0.064    0.062   -0.126    6.507  3.955  0.064 
 C6 #8      C3 #5       2.791    4.016    5.885   -1.869    1.973  4.193  0.068 
 C7 #9      C2 #4       4.195   -0.068    0.067   -0.135    1.223  4.193  0.068 
 C7 #9      C5 #7       4.588   -0.054    0.021   -0.075    1.493  4.193  0.068 
 C7 #9      C6 #8       3.214    0.786    1.546   -0.760    1.591  4.193  0.068 
 C8 #10     O1 #2       3.135    0.447    1.028   -0.581    8.210  3.955  0.064 
 C8 #10     C1 #3       3.651    0.041    0.375   -0.334    1.403  4.193  0.068 
 C8 #10     C2 #4       4.791   -0.045    0.012   -0.056    1.543  4.193  0.068 
 C8 #10     C6 #8       3.864   -0.042    0.189   -0.231    1.909  4.193  0.068 
 C9 #11     P1 #1       4.078   -0.122    0.096   -0.218  -10.108  3.995  0.125 
 C9 #11     O1 #2       4.497   -0.043    0.012   -0.055    7.668  3.955  0.064 
 C9 #11     C6 #8       4.814   -0.044    0.011   -0.055    1.536  4.193  0.068 
 C10 #12    P1 #1       4.611   -0.078    0.019   -0.097  -11.936  3.995  0.125 
 C10 #12    C7 #9       2.808    3.782    5.580   -1.798    1.817  4.193  0.068 
 C11 #13    P1 #1       4.114   -0.120    0.085   -0.205  -10.021  3.995  0.125 
 C11 #13    C6 #8       4.725   -0.048    0.014   -0.062    1.565  4.193  0.068 
 C11 #13    C8 #10      2.785    4.091    5.982   -1.892    1.976  4.193  0.068 
 C12 #14    O1 #2       3.969   -0.064    0.062   -0.126    6.507  3.955  0.064 
 C12 #14    C1 #3       3.792   -0.023    0.238   -0.261    1.352  4.193  0.068 
 C12 #14    C6 #8       3.754   -0.010    0.269   -0.279    1.964  4.193  0.068 
 C12 #14    C9 #11      2.791    4.016    5.885   -1.869    1.973  4.193  0.068 
 C13 #15    C2 #4       3.651    0.041    0.375   -0.334    1.403  4.193  0.068 
 C13 #15    C6 #8       3.792   -0.023    0.238   -0.261    1.352  4.193  0.068 
 C13 #15    C8 #10      4.195   -0.068    0.067   -0.135    1.223  4.193  0.068 
 C13 #15    C11 #13     4.588   -0.054    0.021   -0.075    1.493  4.193  0.068 
 C13 #15    C12 #14     3.214    0.786    1.546   -0.760    1.591  4.193  0.068 
 C14 #16    O1 #2       3.135    0.447    1.028   -0.581    8.210  3.955  0.064 
 C14 #16    C1 #3       4.195   -0.068    0.067   -0.135    1.223  4.193  0.068 
 C14 #16    C2 #4       4.791   -0.045    0.012   -0.056    1.543  4.193  0.068 
 C14 #16    C7 #9       3.651    0.041    0.375   -0.334    1.403  4.193  0.068 
 C14 #16    C8 #10      4.791   -0.045    0.012   -0.056    1.543  4.193  0.068 
 C14 #16    C12 #14     3.864   -0.042    0.189   -0.231    1.909  4.193  0.068 
 C15 #17    P1 #1       4.078   -0.122    0.096   -0.218  -10.108  3.995  0.125 
 C15 #17    O1 #2       4.497   -0.043    0.012   -0.055    7.668  3.955  0.064 
 C15 #17    C12 #14     4.814   -0.044    0.011   -0.055    1.536  4.193  0.068 
 C16 #18    P1 #1       4.611   -0.078    0.019   -0.097  -11.936  3.995  0.125 
 C16 #18    C13 #15     2.808    3.782    5.579   -1.797    1.817  4.193  0.068 
 C17 #19    P1 #1       4.114   -0.120    0.085   -0.206  -10.021  3.995  0.125 
 C17 #19    C1 #3       4.588   -0.054    0.021   -0.075    1.493  4.193  0.068 
 C17 #19    C12 #14     4.725   -0.048    0.014   -0.062    1.565  4.193  0.068 
 C17 #19    C14 #16     2.785    4.092    5.984   -1.892    1.976  4.193  0.068 
 C18 #20    O1 #2       3.969   -0.064    0.062   -0.126    6.507  3.955  0.064 
 C18 #20    C1 #3       3.214    0.785    1.545   -0.760    1.591  4.193  0.068 
 C18 #20    C2 #4       3.864   -0.042    0.189   -0.231    1.909  4.193  0.068 
 C18 #20    C3 #5       4.814   -0.044    0.011   -0.055    1.536  4.193  0.068 
 C18 #20    C5 #7       4.725   -0.048    0.014   -0.062    1.565  4.193  0.068 
 C18 #20    C6 #8       3.754   -0.010    0.269   -0.279    1.964  4.193  0.068 
 C18 #20    C7 #9       3.792   -0.023    0.238   -0.261    1.352  4.193  0.068 
 C18 #20    C12 #14     3.754   -0.010    0.269   -0.279    1.964  4.193  0.068 
 C18 #20    C15 #17     2.791    4.015    5.884   -1.869    1.973  4.193  0.068 
 H10 #21    P1 #1       2.878    0.154    0.547   -0.393   14.249  3.449  0.061 
 H10 #21    O1 #2       2.773    0.118    0.362   -0.243  -12.349  3.368  0.034 
 H10 #21    C4 #6       3.398   -0.004    0.096   -0.101   -1.625  3.793  0.025 
 H10 #21    C5 #7       3.875   -0.024    0.019   -0.043   -1.904  3.793  0.025 
 H10 #21    C6 #8       3.403   -0.005    0.095   -0.100   -1.623  3.793  0.025 
 H10 #21    C13 #15     3.621   -0.022    0.044   -0.066   -1.886  3.793  0.025 
 H10 #21    C18 #20     4.043   -0.022    0.011   -0.032   -1.825  3.793  0.025 
 H11 #22    C1 #3       3.416   -0.007    0.091   -0.097   -1.498  3.793  0.025 
 H11 #22    C5 #7       3.399   -0.004    0.096   -0.100   -1.625  3.793  0.025 
 H11 #22    C6 #8       3.878   -0.024    0.018   -0.043   -1.902  3.793  0.025 
 H11 #22    H10 #21     2.476    0.056    0.197   -0.141    2.218  2.970  0.022 
 H12 #23    C1 #3       3.895   -0.024    0.017   -0.041   -1.755  3.793  0.025 
 H12 #23    C2 #4       3.399   -0.004    0.096   -0.100   -1.625  3.793  0.025 
 H12 #23    C6 #8       3.403   -0.005    0.095   -0.100   -1.623  3.793  0.025 
 H12 #23    H11 #22     2.481    0.053    0.192   -0.139    2.214  2.970  0.022 
 H13 #24    C1 #3       3.414   -0.006    0.091   -0.098   -1.499  3.793  0.025 
 H13 #24    C2 #4       3.873   -0.024    0.019   -0.043   -1.905  3.793  0.025 
 H13 #24    C3 #5       3.397   -0.004    0.097   -0.101   -1.625  3.793  0.025 
 H13 #24    H12 #23     2.480    0.054    0.194   -0.139    2.215  2.970  0.022 
 H14 #25    P1 #1       2.991    0.044    0.351   -0.306   13.722  3.449  0.061 
 H14 #25    C2 #4       3.409   -0.006    0.093   -0.098   -1.620  3.793  0.025 
 H14 #25    C3 #5       3.877   -0.024    0.019   -0.043   -1.902  3.793  0.025 
 H14 #25    C4 #6       3.393   -0.003    0.098   -0.102   -1.627  3.793  0.025 
 H14 #25    C7 #9       2.770    0.534    0.909   -0.375   -2.455  3.793  0.025 
 H14 #25    C8 #10      3.440   -0.010    0.083   -0.093   -2.141  3.793  0.025 
 H14 #25    C11 #13     3.807   -0.025    0.023   -0.048   -1.937  3.793  0.025 
 H14 #25    C12 #14     3.006    0.171    0.394   -0.222   -2.445  3.793  0.025 
 H14 #25    C13 #15     3.889   -0.024    0.018   -0.042   -1.758  3.793  0.025 
 H14 #25    C18 #20     3.864   -0.024    0.019   -0.043   -1.909  3.793  0.025 
 H14 #25    H13 #24     2.461    0.064    0.211   -0.146    2.231  2.970  0.022 
 H15 #26    P1 #1       2.878    0.154    0.547   -0.393   14.249  3.449  0.061 
 H15 #26    O1 #2       2.773    0.118    0.362   -0.243  -12.349  3.368  0.034 
 H15 #26    C1 #3       3.621   -0.022    0.044   -0.066   -1.886  3.793  0.025 
 H15 #26    C6 #8       4.043   -0.022    0.011   -0.032   -1.825  3.793  0.025 
 H15 #26    C10 #12     3.398   -0.004    0.096   -0.101   -1.625  3.793  0.025 
 H15 #26    C11 #13     3.875   -0.024    0.019   -0.043   -1.904  3.793  0.025 
 H15 #26    C12 #14     3.403   -0.005    0.095   -0.100   -1.623  3.793  0.025 
 H16 #27    C7 #9       3.416   -0.007    0.091   -0.097   -1.498  3.793  0.025 
 H16 #27    C11 #13     3.399   -0.004    0.096   -0.100   -1.625  3.793  0.025 
 H16 #27    C12 #14     3.878   -0.024    0.018   -0.043   -1.902  3.793  0.025 
 H16 #27    H15 #26     2.476    0.056    0.197   -0.141    2.218  2.970  0.022 
 H17 #28    C7 #9       3.895   -0.024    0.017   -0.041   -1.755  3.793  0.025 
 H17 #28    C8 #10      3.399   -0.004    0.096   -0.100   -1.625  3.793  0.025 
 H17 #28    C12 #14     3.403   -0.005    0.095   -0.100   -1.623  3.793  0.025 
 H17 #28    H16 #27     2.481    0.053    0.192   -0.139    2.214  2.970  0.022 
 H18 #29    C7 #9       3.414   -0.006    0.091   -0.098   -1.499  3.793  0.025 
 H18 #29    C8 #10      3.873   -0.024    0.019   -0.043   -1.905  3.793  0.025 
 H18 #29    C9 #11      3.398   -0.004    0.097   -0.101   -1.625  3.793  0.025 
 H18 #29    H17 #28     2.480    0.054    0.194   -0.139    2.215  2.970  0.022 
 H19 #30    P1 #1       2.991    0.044    0.351   -0.306   13.722  3.449  0.061 
 H19 #30    C1 #3       3.889   -0.024    0.018   -0.042   -1.758  3.793  0.025 
 H19 #30    C6 #8       3.864   -0.024    0.019   -0.043   -1.909  3.793  0.025 
 H19 #30    C8 #10      3.409   -0.006    0.093   -0.098   -1.620  3.793  0.025 
 H19 #30    C9 #11      3.878   -0.024    0.019   -0.043   -1.902  3.793  0.025 
 H19 #30    C10 #12     3.393   -0.003    0.098   -0.102   -1.627  3.793  0.025 
 H19 #30    C13 #15     2.770    0.534    0.909   -0.375   -2.455  3.793  0.025 
 H19 #30    C14 #16     3.440   -0.010    0.083   -0.093   -2.141  3.793  0.025 
 H19 #30    C17 #19     3.807   -0.025    0.023   -0.048   -1.937  3.793  0.025 
 H19 #30    C18 #20     3.006    0.171    0.394   -0.222   -2.445  3.793  0.025 
 H19 #30    H18 #29     2.461    0.064    0.211   -0.146    2.231  2.970  0.022 
 H20 #31    P1 #1       2.878    0.154    0.547   -0.393   14.250  3.449  0.061 
 H20 #31    O1 #2       2.773    0.118    0.362   -0.243  -12.349  3.368  0.034 
 H20 #31    C7 #9       3.621   -0.022    0.044   -0.066   -1.886  3.793  0.025 
 H20 #31    C12 #14     4.043   -0.022    0.011   -0.032   -1.825  3.793  0.025 
 H20 #31    C16 #18     3.398   -0.004    0.097   -0.101   -1.625  3.793  0.025 
 H20 #31    C17 #19     3.875   -0.024    0.019   -0.043   -1.904  3.793  0.025 
 H20 #31    C18 #20     3.403   -0.005    0.095   -0.100   -1.623  3.793  0.025 
 H21 #32    C13 #15     3.416   -0.007    0.091   -0.097   -1.498  3.793  0.025 
 H21 #32    C17 #19     3.399   -0.004    0.096   -0.100   -1.625  3.793  0.025 
 H21 #32    C18 #20     3.878   -0.024    0.018   -0.043   -1.902  3.793  0.025 
 H21 #32    H20 #31     2.476    0.056    0.197   -0.141    2.218  2.970  0.022 
 H22 #33    C13 #15     3.895   -0.024    0.017   -0.041   -1.755  3.793  0.025 
 H22 #33    C14 #16     3.399   -0.004    0.096   -0.100   -1.625  3.793  0.025 
 H22 #33    C18 #20     3.403   -0.005    0.095   -0.100   -1.623  3.793  0.025 
 H22 #33    H21 #32     2.481    0.053    0.192   -0.139    2.214  2.970  0.022 
 H23 #34    C13 #15     3.414   -0.006    0.091   -0.098   -1.499  3.793  0.025 
 H23 #34    C14 #16     3.873   -0.024    0.019   -0.043   -1.905  3.793  0.025 
 H23 #34    C15 #17     3.397   -0.004    0.097   -0.101   -1.625  3.793  0.025 
 H23 #34    H22 #33     2.480    0.054    0.194   -0.139    2.215  2.970  0.022 
 H24 #35    P1 #1       2.991    0.044    0.351   -0.306   13.722  3.449  0.061 
 H24 #35    C1 #3       2.770    0.534    0.909   -0.375   -2.455  3.793  0.025 
 H24 #35    C2 #4       3.440   -0.010    0.083   -0.093   -2.141  3.793  0.025 
 H24 #35    C5 #7       3.807   -0.025    0.023   -0.048   -1.937  3.793  0.025 
 H24 #35    C6 #8       3.006    0.171    0.394   -0.222   -2.445  3.793  0.025 
 H24 #35    C7 #9       3.889   -0.024    0.018   -0.042   -1.758  3.793  0.025 
 H24 #35    C12 #14     3.864   -0.024    0.019   -0.043   -1.909  3.793  0.025 
 H24 #35    C14 #16     3.409   -0.006    0.093   -0.098   -1.620  3.793  0.025 
 H24 #35    C15 #17     3.878   -0.024    0.019   -0.043   -1.902  3.793  0.025 
 H24 #35    C16 #18     3.393   -0.003    0.098   -0.102   -1.627  3.793  0.025 
 H24 #35    H23 #34     2.461    0.065    0.211   -0.146    2.231  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


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

 New Subject Molecule:
                                                                       9832115501

 
 
 New Structure Name/Conformational Index: CEWVIJ10

 RING  1 HAS   2 SUBRINGS
      PI PAIR ON SP2-N           3
      PI PAIR ON SP2-N           4
 SUBRING  1 has  6 PI electrons
      PI PAIR ON SP2-N           5
 SUBRING  2 has  6 PI electrons
 SUBRING  2 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>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 O1 #1         7    O2 #2         7    N1 #3        10    N2 #4        10
 N3 #5        39    N4 #6        66    C1 #7         3    C2 #8        64
 C3 #9        63    C4 #10        3    C5 #11       63    C6 #12        1
 C7 #13        1    C8 #14        1    C9 #15        1    C10 #16       1
 H1 #17       23    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    H12 #28       5
 H13 #29       5    H14 #30       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 O1 #1       O=CN   O2 #2       O=CN   N1 #3       NC=O   N2 #4       NC=O
 N3 #5       NPYL   N4 #6       N5B    C1 #7       CONN   C2 #8       C5B 
 C3 #9       C5A    C4 #10      C=ON   C5 #11      C5A    C6 #12      CR  
 C7 #13      CR     C8 #14      CR     C9 #15      CR     C10 #16     CR  
 H1 #17      HPYL   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     H12 #28     HC  
 H13 #29     HC     H14 #30     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 O1 #1     -0.570    O2 #2     -0.570    N1 #3     -0.420    N2 #4     -0.423
 N3 #5      0.033    N4 #6     -0.565    C1 #7      0.690    C2 #8      0.290
 C3 #9     -0.237    C4 #10     0.715    C5 #11     0.037    C6 #12     0.300
 C7 #13     0.300    C8 #14     0.000    C9 #15     0.000    C10 #16    0.000
 H1 #17     0.270    H2 #18     0.150    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    H12 #28    0.000
 H13 #29    0.000    H14 #30    0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 O1 #1      0.000    O2 #2      0.000    N1 #3      0.000    N2 #4      0.000
 N3 #5      0.000    N4 #6      0.000    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
 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    H12 #28    0.000
 H13 #29    0.000    H14 #30    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)   -123.17150
 
 Bond Stretching          2.65739
 Angle Bending            6.61749
 Out-of-Plane Bending    -0.00114
 Stretch-Bend            -0.28944
 Bond Torsion
     Rotatable Bonds     -6.50541
     Ring Bonds          -1.39244
     Total Torsion       -7.89785
 Nonbonded
     vdW Repulsion       53.23950
     vdW Attraction     -30.77226
     Net vdW             22.46724
 Electrostatic         -146.72520
 
     RMS gradient =  2.18E-02 Kcal/A
 OPTIMOL>  # anal
 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          7    3     0      1.235    1.222    0.013     0.151    12.950
 O2 #2      C4 #10         7    3     0      1.227    1.222    0.005     0.019    12.950
 N1 #3      C1 #7         10    3     0      1.412    1.369    0.043     0.699     5.829
 N1 #3      C4 #10        10    3     0      1.396    1.369    0.027     0.299     5.829
 N1 #3      C6 #12        10    1     0      1.450    1.436    0.014     0.060     4.664
 N2 #4      C1 #7         10    3     0      1.399    1.369    0.030     0.355     5.829
 N2 #4      C2 #8         10   64     0      1.375    1.376   -0.001     0.000     5.952
 N2 #4      C7 #13        10    1     0      1.461    1.436    0.025     0.204     4.664
 N3 #5      C3 #9         39   63     0      1.364    1.364    0.000     0.000     6.301
 N3 #5      C5 #11        39   63     0      1.371    1.364    0.007     0.022     6.301
 N3 #5      H1 #17        39   23     0      1.012    1.012    0.000     0.000     7.112
 N4 #6      C2 #8         66   64     0      1.362    1.369   -0.007     0.015     4.456
 N4 #6      C5 #11        66   63     0      1.318    1.313    0.005     0.017     8.326
 C2 #8      C3 #9         64   63     0      1.359    1.377   -0.018     0.174     7.118
 C3 #9      C4 #10        63    3     1      1.417    1.423   -0.006     0.016     5.468
 C5 #11     H2 #18        63    5     0      1.082    1.080    0.002     0.002     5.531
 C6 #12     H3 #19         1    5     0      1.095    1.093    0.002     0.001     4.766
 C6 #12     H4 #20         1    5     0      1.095    1.093    0.002     0.001     4.766
 C6 #12     H5 #21         1    5     0      1.093    1.093    0.000     0.000     4.766
 C7 #13     C8 #14         1    1     0      1.541    1.508    0.033     0.317     4.258
 C7 #13     H6 #22         1    5     0      1.097    1.093    0.004     0.005     4.766
 C7 #13     H7 #23         1    5     0      1.098    1.093    0.005     0.008     4.766
 C8 #14     C9 #15         1    1     0      1.530    1.508    0.022     0.141     4.258
 C8 #14     C10 #16        1    1     0      1.530    1.508    0.022     0.137     4.258
 C8 #14     H8 #24         1    5     0      1.097    1.093    0.004     0.006     4.766
 C9 #15     H9 #25         1    5     0      1.095    1.093    0.002     0.002     4.766
 C9 #15     H10 #26        1    5     0      1.095    1.093    0.002     0.002     4.766
 C9 #15     H11 #27        1    5     0      1.095    1.093    0.002     0.002     4.766
 C10 #16    H12 #28        1    5     0      1.094    1.093    0.001     0.001     4.766
 C10 #16    H13 #29        1    5     0      1.095    1.093    0.002     0.002     4.766
 C10 #16    H14 #30        1    5     0      1.095    1.093    0.002     0.002     4.766

      TOTAL BOND STRAIN ENERGY =     2.6574


 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 #3      C4     3   10    3    0     125.617    120.274      5.343      0.427      0.709
 C1   N1 #3      C6     3   10    1    0     116.278    119.600     -3.322      0.203      0.821
 C4   N1 #3      C6     3   10    1    0     118.100    119.600     -1.500      0.041      0.821
 C1   N2 #4      C2     3   10   64    0     119.062    117.574      1.488      0.050      1.048
 C1   N2 #4      C7     3   10    1    0     120.264    119.600      0.664      0.008      0.821
 C2   N2 #4      C7    64   10    1    0     120.669    121.315     -0.646      0.009      0.960
 C3   N3 #5      C5    63   39   63    0     106.602    109.599     -2.997      0.232      1.152
 C3   N3 #5      H1    63   39   23    0     126.316    127.770     -1.454      0.026      0.551
 C5   N3 #5      H1    63   39   23    0     127.082    127.770     -0.688      0.006      0.551
 C2   N4 #6      C5    64   66   63    0     104.511    103.779      0.732      0.014      1.206
 O1   C1 #7      N1     7    3   10    0     120.889    127.152     -6.263      0.814      0.907
 O1   C1 #7      N2     7    3   10    0     121.820    127.152     -5.332      0.586      0.907
 N1   C1 #7      N2    10    3   10    0     117.291    114.923      2.368      0.195      1.612
 N2   C2 #8      N4    10   64   66    0     126.821    121.125      5.696      0.727      1.065
 N2   C2 #8      C3    10   64   63    0     121.590    123.695     -2.105      0.092      0.937
 N4   C2 #8      C3    66   64   63    0     111.589    111.621     -0.032      0.000      1.038
 N3   C3 #9      C2    39   63   64    0     105.557    107.255     -1.698      0.052      0.813
 N3   C3 #9      C4    39   63    3    1     130.591    125.395      5.196      0.513      0.900
 C2   C3 #9      C4    64   63    3    1     123.852    130.065     -6.213      0.676      0.766
 O2   C4 #10     N1     7    3   10    0     125.183    127.152     -1.969      0.078      0.907
 O2   C4 #10     C3     7    3   63    1     122.233    126.456     -4.223      0.417      1.036
 N1   C4 #10     C3    10    3   63    1     112.585    114.623     -2.038      0.099      1.075
 N3   C5 #11     N4    39   63   66    0     111.742    110.865      0.877      0.017      1.012
 N3   C5 #11     H2    39   63    5    0     122.363    121.127      1.236      0.020      0.617
 N4   C5 #11     H2    66   63    5    0     125.895    125.134      0.761      0.008      0.643
 N1   C6 #12     H3    10    1    5    0     108.860    107.646      1.214      0.024      0.740
 N1   C6 #12     H4    10    1    5    0     109.062    107.646      1.416      0.032      0.740
 N1   C6 #12     H5    10    1    5    0     112.569    107.646      4.923      0.380      0.740
 H3   C6 #12     H4     5    1    5    0     108.400    108.836     -0.436      0.002      0.516
 H3   C6 #12     H5     5    1    5    0     108.960    108.836      0.124      0.000      0.516
 H4   C6 #12     H5     5    1    5    0     108.906    108.836      0.070      0.000      0.516
 N2   C7 #13     C8    10    1    1    0     113.380    109.960      3.420      0.263      1.050
 N2   C7 #13     H6    10    1    5    0     109.548    107.646      1.902      0.058      0.740
 N2   C7 #13     H7    10    1    5    0     107.629    107.646     -0.017      0.000      0.740
 C8   C7 #13     H6     1    1    5    0     109.747    110.549     -0.802      0.009      0.636
 C8   C7 #13     H7     1    1    5    0     110.148    110.549     -0.401      0.002      0.636
 H6   C7 #13     H7     5    1    5    0     106.116    108.836     -2.720      0.085      0.516
 C7   C8 #14     C9     1    1    1    0     109.781    109.608      0.173      0.001      0.851
 C7   C8 #14     C10    1    1    1    0     112.169    109.608      2.561      0.120      0.851
 C7   C8 #14     H8     1    1    5    0     109.290    110.549     -1.259      0.022      0.636
 C9   C8 #14     C10    1    1    1    0     109.834    109.608      0.226      0.001      0.851
 C9   C8 #14     H8     1    1    5    0     107.779    110.549     -2.770      0.109      0.636
 C10  C8 #14     H8     1    1    5    0     107.870    110.549     -2.679      0.102      0.636
 C8   C9 #15     H9     1    1    5    0     110.799    110.549      0.250      0.001      0.636
 C8   C9 #15     H10    1    1    5    0     111.294    110.549      0.745      0.008      0.636
 C8   C9 #15     H11    1    1    5    0     110.835    110.549      0.286      0.001      0.636
 H9   C9 #15     H10    5    1    5    0     108.065    108.836     -0.771      0.007      0.516
 H9   C9 #15     H11    5    1    5    0     107.684    108.836     -1.152      0.015      0.516
 H10  C9 #15     H11    5    1    5    0     108.025    108.836     -0.811      0.007      0.516
 C8   C10 #16    H12    1    1    5    0     111.226    110.549      0.677      0.006      0.636
 C8   C10 #16    H13    1    1    5    0     110.720    110.549      0.171      0.000      0.636
 C8   C10 #16    H14    1    1    5    0     111.302    110.549      0.753      0.008      0.636
 H12  C10 #16    H13    5    1    5    0     107.283    108.836     -1.553      0.028      0.516
 H12  C10 #16    H14    5    1    5    0     108.229    108.836     -0.607      0.004      0.516
 H13  C10 #16    H14    5    1    5    0     107.920    108.836     -0.916      0.010      0.516

     TOTAL ANGLE STRAIN ENERGY =     6.6175


 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 #3      C4     3   10    3    0     125.617      5.343      0.043     -0.125     -0.219
 C4   N1 #3      C1     3   10    3    0     125.617      5.343      0.027     -0.081     -0.219
 C1   N1 #3      C6     3   10    1    0     116.278     -3.322      0.043     -0.121      0.340
 C6   N1 #3      C1     1   10    3    0     116.278     -3.322      0.014      0.002     -0.021
 C4   N1 #3      C6     3   10    1    0     118.100     -1.500      0.027     -0.035      0.340
 C6   N1 #3      C4     1   10    3    0     118.100     -1.500      0.014      0.001     -0.021
 C1   N2 #4      C2     3   10   64    0     119.062      1.488      0.030      0.034      0.300
 C2   N2 #4      C1    64   10    3    0     119.062      1.488     -0.001     -0.001      0.300
 C1   N2 #4      C7     3   10    1    0     120.264      0.664      0.030      0.017      0.340
 C7   N2 #4      C1     1   10    3    0     120.264      0.664      0.025     -0.001     -0.021
 C2   N2 #4      C7    64   10    1    0     120.669     -0.646     -0.001      0.000      0.300
 C7   N2 #4      C2     1   10   64    0     120.669     -0.646      0.025     -0.012      0.300
 C3   N3 #5      C5    63   39   63    0     106.602     -2.997      0.000      0.001      0.469
 C5   N3 #5      C3    63   39   63    0     106.602     -2.997      0.007     -0.024      0.469
 C3   N3 #5      H1    63   39   23    0     126.316     -1.454      0.000      0.000      0.422
 H1   N3 #5      C3    23   39   63    0     126.316     -1.454      0.000      0.000     -0.131
 C5   N3 #5      H1    63   39   23    0     127.082     -0.688      0.007     -0.005      0.422
 H1   N3 #5      C5    23   39   63    0     127.082     -0.688      0.000      0.000     -0.131
 C2   N4 #6      C5    64   66   63    0     104.511      0.732     -0.007      0.002     -0.173
 C5   N4 #6      C2    63   66   64    0     104.511      0.732      0.005      0.002      0.213
 O1   C1 #7      N1     7    3   10    0     120.889     -6.263      0.013     -0.156      0.771
 N1   C1 #7      O1    10    3    7    0     120.889     -6.263      0.043     -0.236      0.353
 O1   C1 #7      N2     7    3   10    0     121.820     -5.332      0.013     -0.133      0.771
 N2   C1 #7      O1    10    3    7    0     121.820     -5.332      0.030     -0.142      0.353
 N1   C1 #7      N2    10    3   10    0     117.291      2.368      0.043      0.266      1.050
 N2   C1 #7      N1    10    3   10    0     117.291      2.368      0.030      0.187      1.050
 N2   C2 #8      N4    10   64   66    0     126.821      5.696     -0.001     -0.004      0.300
 N4   C2 #8      N2    66   64   10    0     126.821      5.696     -0.007     -0.029      0.300
 N2   C2 #8      C3    10   64   63    0     121.590     -2.105     -0.001      0.002      0.300
 C3   C2 #8      N2    63   64   10    0     121.590     -2.105     -0.018      0.029      0.300
 N4   C2 #8      C3    66   64   63    0     111.589     -0.032     -0.007      0.000      0.078
 C3   C2 #8      N4    63   64   66    0     111.589     -0.032     -0.018      0.000      0.171
 N3   C3 #9      C2    39   63   64    0     105.557     -1.698      0.000      0.000      0.422
 C2   C3 #9      N3    64   63   39    0     105.557     -1.698     -0.018      0.032      0.409
 N3   C3 #9      C4    39   63    3    1     130.591      5.196      0.000     -0.001      0.300
 C4   C3 #9      N3     3   63   39    1     130.591      5.196     -0.006     -0.025      0.300
 C2   C3 #9      C4    64   63    3    1     123.852     -6.213     -0.018      0.085      0.300
 C4   C3 #9      C2     3   63   64    1     123.852     -6.213     -0.006      0.030      0.300
 O2   C4 #10     N1     7    3   10    0     125.183     -1.969      0.005     -0.017      0.771
 N1   C4 #10     O2    10    3    7    0     125.183     -1.969      0.027     -0.048      0.353
 O2   C4 #10     C3     7    3   63    2     122.233     -4.223      0.005     -0.015      0.300
 C3   C4 #10     O2    63    3    7    2     122.233     -4.223     -0.006      0.020      0.300
 N1   C4 #10     C3    10    3   63    2     112.585     -2.038      0.027     -0.042      0.300
 C3   C4 #10     N1    63    3   10    2     112.585     -2.038     -0.006      0.010      0.300
 N3   C5 #11     N4    39   63   66    0     111.742      0.877      0.007      0.007      0.436
 N4   C5 #11     N3    66   63   39    0     111.742      0.877      0.005      0.006      0.525
 N3   C5 #11     H2    39   63    5    0     122.363      1.236      0.007      0.014      0.654
 H2   C5 #11     N3     5   63   39    0     122.363      1.236      0.002      0.000      0.009
 N4   C5 #11     H2    66   63    5    0     125.895      0.761      0.005      0.005      0.464
 H2   C5 #11     N4     5   63   66    0     125.895      0.761      0.002      0.001      0.110
 N1   C6 #12     H3    10    1    5    0     108.860      1.214      0.014      0.011      0.261
 H3   C6 #12     N1     5    1   10    0     108.860      1.214      0.002      0.000      0.043
 N1   C6 #12     H4    10    1    5    0     109.062      1.416      0.014      0.013      0.261
 H4   C6 #12     N1     5    1   10    0     109.062      1.416      0.002      0.000      0.043
 N1   C6 #12     H5    10    1    5    0     112.569      4.923      0.014      0.044      0.261
 H5   C6 #12     N1     5    1   10    0     112.569      4.923      0.000      0.000      0.043
 H3   C6 #12     H4     5    1    5    0     108.400     -0.436      0.002      0.000      0.115
 H4   C6 #12     H3     5    1    5    0     108.400     -0.436      0.002      0.000      0.115
 H3   C6 #12     H5     5    1    5    0     108.960      0.124      0.002      0.000      0.115
 H5   C6 #12     H3     5    1    5    0     108.960      0.124      0.000      0.000      0.115
 H4   C6 #12     H5     5    1    5    0     108.906      0.070      0.002      0.000      0.115
 H5   C6 #12     H4     5    1    5    0     108.906      0.070      0.000      0.000      0.115
 N2   C7 #13     C8    10    1    1    0     113.380      3.420      0.025      0.073      0.338
 C8   C7 #13     N2     1    1   10    0     113.380      3.420      0.033      0.053      0.187
 N2   C7 #13     H6    10    1    5    0     109.548      1.902      0.025      0.032      0.261
 H6   C7 #13     N2     5    1   10    0     109.548      1.902      0.004      0.001      0.043
 N2   C7 #13     H7    10    1    5    0     107.629     -0.017      0.025      0.000      0.261
 H7   C7 #13     N2     5    1   10    0     107.629     -0.017      0.005      0.000      0.043
 C8   C7 #13     H6     1    1    5    0     109.747     -0.802      0.033     -0.015      0.227
 H6   C7 #13     C8     5    1    1    0     109.747     -0.802      0.004     -0.001      0.070
 C8   C7 #13     H7     1    1    5    0     110.148     -0.401      0.033     -0.008      0.227
 H7   C7 #13     C8     5    1    1    0     110.148     -0.401      0.005      0.000      0.070
 H6   C7 #13     H7     5    1    5    0     106.116     -2.720      0.004     -0.003      0.115
 H7   C7 #13     H6     5    1    5    0     106.116     -2.720      0.005     -0.004      0.115
 C7   C8 #14     C9     1    1    1    0     109.781      0.173      0.033      0.003      0.206
 C9   C8 #14     C7     1    1    1    0     109.781      0.173      0.022      0.002      0.206
 C7   C8 #14     C10    1    1    1    0     112.169      2.561      0.033      0.044      0.206
 C10  C8 #14     C7     1    1    1    0     112.169      2.561      0.022      0.029      0.206
 C7   C8 #14     H8     1    1    5    0     109.290     -1.259      0.033     -0.024      0.227
 H8   C8 #14     C7     5    1    1    0     109.290     -1.259      0.004     -0.001      0.070
 C9   C8 #14     C10    1    1    1    0     109.834      0.226      0.022      0.003      0.206
 C10  C8 #14     C9     1    1    1    0     109.834      0.226      0.022      0.003      0.206
 C9   C8 #14     H8     1    1    5    0     107.779     -2.770      0.022     -0.035      0.227
 H8   C8 #14     C9     5    1    1    0     107.779     -2.770      0.004     -0.002      0.070
 C10  C8 #14     H8     1    1    5    0     107.870     -2.679      0.022     -0.033      0.227
 H8   C8 #14     C10    5    1    1    0     107.870     -2.679      0.004     -0.002      0.070
 C8   C9 #15     H9     1    1    5    0     110.799      0.250      0.022      0.003      0.227
 H9   C9 #15     C8     5    1    1    0     110.799      0.250      0.002      0.000      0.070
 C8   C9 #15     H10    1    1    5    0     111.294      0.745      0.022      0.009      0.227
 H10  C9 #15     C8     5    1    1    0     111.294      0.745      0.002      0.000      0.070
 C8   C9 #15     H11    1    1    5    0     110.835      0.286      0.022      0.004      0.227
 H11  C9 #15     C8     5    1    1    0     110.835      0.286      0.002      0.000      0.070
 H9   C9 #15     H10    5    1    5    0     108.065     -0.771      0.002      0.000      0.115
 H10  C9 #15     H9     5    1    5    0     108.065     -0.771      0.002     -0.001      0.115
 H9   C9 #15     H11    5    1    5    0     107.684     -1.152      0.002     -0.001      0.115
 H11  C9 #15     H9     5    1    5    0     107.684     -1.152      0.002     -0.001      0.115
 H10  C9 #15     H11    5    1    5    0     108.025     -0.811      0.002     -0.001      0.115
 H11  C9 #15     H10    5    1    5    0     108.025     -0.811      0.002     -0.001      0.115
 C8   C10 #16    H12    1    1    5    0     111.226      0.677      0.022      0.008      0.227
 H12  C10 #16    C8     5    1    1    0     111.226      0.677      0.001      0.000      0.070
 C8   C10 #16    H13    1    1    5    0     110.720      0.171      0.022      0.002      0.227
 H13  C10 #16    C8     5    1    1    0     110.720      0.171      0.002      0.000      0.070
 C8   C10 #16    H14    1    1    5    0     111.302      0.753      0.022      0.009      0.227
 H14  C10 #16    C8     5    1    1    0     111.302      0.753      0.002      0.000      0.070
 H12  C10 #16    H13    5    1    5    0     107.283     -1.553      0.001     -0.001      0.115
 H13  C10 #16    H12    5    1    5    0     107.283     -1.553      0.002     -0.001      0.115
 H12  C10 #16    H14    5    1    5    0     108.229     -0.607      0.001      0.000      0.115
 H14  C10 #16    H12    5    1    5    0     108.229     -0.607      0.002      0.000      0.115
 H13  C10 #16    H14    5    1    5    0     107.920     -0.916      0.002     -0.001      0.115
 H14  C10 #16    H13    5    1    5    0     107.920     -0.916      0.002     -0.001      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.2894


 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   C6 #12         3 10  3  1         0.696       0.000     -0.020
 C1   N1   C6   C4 #10         3 10  1  3        -0.631       0.000     -0.020
 C4   N1   C6   C1 #7          3 10  1  3         0.642       0.000     -0.020
 C1   N2   C2   C7 #13         3 10 64  1        -0.770       0.000     -0.020
 C1   N2   C7   C2 #8          3 10  1 64         0.779       0.000     -0.020
 C2   N2   C7   C1 #7         64 10  1  3        -0.782       0.000     -0.020
 C3   N3   C5   H1 #17        63 39 63 23         0.000       0.000     -0.014
 C3   N3   H1   C5 #11        63 39 23 63         0.000       0.000     -0.014
 C5   N3   H1   C3 #9         63 39 23 63         0.000       0.000     -0.014
 O1   C1   N1   N2 #4          7  3 10 10        -0.154       0.000      0.113
 O1   C1   N2   N1 #3          7  3 10 10         0.155       0.000      0.113
 N1   C1   N2   O1 #1         10  3 10  7        -0.149       0.000      0.113
 N2   C2   N4   C3 #9         10 64 66 63         0.000       0.000      0.040
 N2   C2   C3   N4 #6         10 64 63 66         0.000       0.000      0.040
 N4   C2   C3   N2 #4         66 64 63 10         0.000       0.000      0.040
 N3   C3   C2   C4 #10        39 63 64  3        -0.058       0.000      0.050
 N3   C3   C4   C2 #8         39 63  3 64         0.074       0.000      0.050
 C2   C3   C4   N3 #5         64 63  3 39        -0.068       0.000      0.050
 O2   C4   N1   C3 #9          7  3 10 63         0.066       0.000      0.116
 O2   C4   C3   N1 #3          7  3 63 10        -0.064       0.000      0.116
 N1   C4   C3   O2 #2         10  3 63  7         0.058       0.000      0.116
 N3   C5   N4   H2 #18        39 63 66  5         0.000       0.000      0.068
 N3   C5   H2   N4 #6         39 63  5 66         0.000       0.000      0.068
 N4   C5   H2   N3 #5         66 63  5 39         0.000       0.000      0.068

     TOTAL OUT-OF-PLANE STRAIN ENERGY =    -0.0011


 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      N1 #3      C4        7   3  10   3     0     179.073     0.000   0.776  -0.585  -0.145
 O1   C1 #7      N1 #3      C6        7   3  10   1     0      -0.150    -0.466  -0.319   6.294  -0.147
 O1   C1 #7      N2 #4      C2        7   3  10  64     0    -179.374     0.001   0.000   6.000   0.000
 O1   C1 #7      N2 #4      C7        7   3  10   1     0      -0.265    -0.466  -0.319   6.294  -0.147
 O2   C4 #10     N1 #3      C1        7   3  10   3     0    -179.322     0.000   0.776  -0.585  -0.145
 O2   C4 #10     N1 #3      C6        7   3  10   1     0      -0.111    -0.466  -0.319   6.294  -0.147
 O2   C4 #10     C3 #9      N3        7   3  63  39     1      -0.178     0.000   0.000   2.500   0.000
 O2   C4 #10     C3 #9      C2        7   3  63  64     1     179.733     0.000   0.000   2.500   0.000
 N1   C1 #7      N2 #4      C2       10   3  10  64     0       0.451     0.000   0.000   6.000   0.000
 N1   C1 #7      N2 #4      C7       10   3  10   1     0     179.560     0.000   0.000   6.000   0.000
 N1   C4 #10     C3 #9      N3       10   3  63  39     1     179.891     0.000   0.000   2.500   0.000
 N1   C4 #10     C3 #9      C2       10   3  63  64     1      -0.198     0.000   0.000   2.500   0.000
 N2   C1 #7      N1 #3      C4       10   3  10   3     0      -0.753     0.001   0.000   6.000   0.000
 N2   C1 #7      N1 #3      C6       10   3  10   1     0    -179.977     0.000   0.000   6.000   0.000
 N2   C2 #8      N4 #6      C5       10  64  66  63     0    -179.892     0.000   0.000   7.000   0.000
 N2   C2 #8      C3 #9      N3       10  64  63  39     0     179.892     0.000   0.000   7.000   0.000
 N2   C2 #8      C3 #9      C4       10  64  63   3     0      -0.038     0.000   0.000   7.000   0.000
 N2   C7 #13     C8 #14     C9       10   1   1   1     0    -172.408     0.012   0.000   0.000   0.300
 N2   C7 #13     C8 #14     C10      10   1   1   1     0      65.187     0.005   0.000   0.000   0.300
 N2   C7 #13     C8 #14     H8       10   1   1   5     0     -54.395     0.009   0.000   0.000   0.427
 N3   C3 #9      C2 #8      N4       39  63  64  66     0      -0.052     0.000   0.000   7.000   0.000
 N3   C5 #11     N4 #6      C2       39  63  66  64     0      -0.027     0.000   0.000   7.000   0.000
 N4   C2 #8      N2 #4      C1       66  64  10   3     0     179.842     0.000   0.000   6.000   0.000
 N4   C2 #8      N2 #4      C7       66  64  10   1     0       0.737     0.001   0.000   6.000   0.000
 N4   C2 #8      C3 #9      C4       66  64  63   3     0    -179.982     0.000   0.000   7.000   0.000
 N4   C5 #11     N3 #5      C3       66  63  39  63     0      -0.004     0.000   0.000   4.000   0.000
 N4   C5 #11     N3 #5      H1       66  63  39  23     0     179.986     0.000   0.000   4.000   0.000
 C1   N1 #3      C4 #10     C3        3  10   3  63     2       0.606     0.001   0.000   6.000   0.000
 C1   N1 #3      C6 #12     H3        3  10   1   5     0      60.747    -0.525  -2.099   1.363   0.021
 C1   N1 #3      C6 #12     H4        3  10   1   5     0     -57.348    -0.649  -2.099   1.363   0.021
 C1   N1 #3      C6 #12     H5        3  10   1   5     0    -178.337     0.001  -2.099   1.363   0.021
 C1   N2 #4      C2 #8      C3        3  10  64  63     0      -0.093     0.000   0.000   6.000   0.000
 C1   N2 #4      C7 #13     C8        3  10   1   1     0    -100.821     0.981  -1.027   0.694   0.948
 C1   N2 #4      C7 #13     H6        3  10   1   5     0      22.143    -1.813  -2.099   1.363   0.021
 C1   N2 #4      C7 #13     H7        3  10   1   5     0     137.098     0.368  -2.099   1.363   0.021
 C2   N2 #4      C7 #13     C8       64  10   1   1     0      78.273     0.064   0.000   0.000   0.300
 C2   N2 #4      C7 #13     H6       64  10   1   5     0    -158.763     0.084   0.000   0.000   0.300
 C2   N2 #4      C7 #13     H7       64  10   1   5     0     -43.808     0.051   0.000   0.000   0.300
 C2   N4 #6      C5 #11     H2       64  66  63   5     0     179.981     0.000   0.000   7.000   0.000
 C2   C3 #9      N3 #5      C5       64  63  39  63     0       0.033     0.000   0.000   4.000   0.000
 C2   C3 #9      N3 #5      H1       64  63  39  23     0    -179.957     0.000   0.000   4.000   0.000
 C3   N3 #5      C5 #11     H2       63  39  63   5     0     179.988     0.000   0.000   4.000   0.000
 C3   C2 #8      N2 #4      C7       63  64  10   1     0    -179.198     0.001   0.000   6.000   0.000
 C3   C2 #8      N4 #6      C5       63  64  66  63     0       0.049     0.000   0.000   7.000   0.000
 C3   C4 #10     N1 #3      C6       63   3  10   1     2     179.817     0.000   0.000   6.000   0.000
 C4   N1 #3      C6 #12     H3        3  10   1   5     0    -118.537     0.525  -2.099   1.363   0.021
 C4   N1 #3      C6 #12     H4        3  10   1   5     0     123.367     0.499  -2.099   1.363   0.021
 C4   N1 #3      C6 #12     H5        3  10   1   5     0       2.379    -2.075  -2.099   1.363   0.021
 C4   C3 #9      N3 #5      C5        3  63  39  63     0     179.956     0.000   0.000   4.000   0.000
 C4   C3 #9      N3 #5      H1        3  63  39  23     0      -0.034     0.000   0.000   4.000   0.000
 C7   C8 #14     C9 #15     H9        1   1   1   5     0      58.726     0.025   0.639  -0.630   0.264
 C7   C8 #14     C9 #15     H10       1   1   1   5     0     -61.544    -0.015   0.639  -0.630   0.264
 C7   C8 #14     C9 #15     H11       1   1   1   5     0     178.213     0.000   0.639  -0.630   0.264
 C7   C8 #14     C10 #16    H12       1   1   1   5     0     -63.331    -0.038   0.639  -0.630   0.264
 C7   C8 #14     C10 #16    H13       1   1   1   5     0     177.481     0.000   0.639  -0.630   0.264
 C7   C8 #14     C10 #16    H14       1   1   1   5     0      57.442     0.045   0.639  -0.630   0.264
 C9   C8 #14     C7 #13     H6        1   1   1   5     0      64.738    -0.055   0.639  -0.630   0.264
 C9   C8 #14     C7 #13     H7        1   1   1   5     0     -51.740     0.141   0.639  -0.630   0.264
 C9   C8 #14     C10 #16    H12       1   1   1   5     0     174.294     0.001   0.639  -0.630   0.264
 C9   C8 #14     C10 #16    H13       1   1   1   5     0      55.107     0.083   0.639  -0.630   0.264
 C9   C8 #14     C10 #16    H14       1   1   1   5     0     -64.933    -0.058   0.639  -0.630   0.264
 C10  C8 #14     C7 #13     H6        1   1   1   5     0     -57.667     0.042   0.639  -0.630   0.264
 C10  C8 #14     C7 #13     H7        1   1   1   5     0    -174.144     0.001   0.639  -0.630   0.264
 C10  C8 #14     C9 #15     H9        1   1   1   5     0    -177.493     0.000   0.639  -0.630   0.264
 C10  C8 #14     C9 #15     H10       1   1   1   5     0      62.237    -0.024   0.639  -0.630   0.264
 C10  C8 #14     C9 #15     H11       1   1   1   5     0     -58.006     0.036   0.639  -0.630   0.264
 H1   N3 #5      C5 #11     H2       23  39  63   5     0      -0.021     0.000   0.000   4.000   0.000
 H6   C7 #13     C8 #14     H8        5   1   1   5     0    -177.249    -0.001   0.284  -1.386   0.314
 H7   C7 #13     C8 #14     H8        5   1   1   5     0      66.273    -0.954   0.284  -1.386   0.314
 H8   C8 #14     C9 #15     H9        5   1   1   5     0     -60.221    -0.832   0.284  -1.386   0.314
 H8   C8 #14     C9 #15     H10       5   1   1   5     0     179.509     0.000   0.284  -1.386   0.314
 H8   C8 #14     C9 #15     H11       5   1   1   5     0      59.266    -0.809   0.284  -1.386   0.314
 H8   C8 #14     C10 #16    H12       5   1   1   5     0      57.078    -0.756   0.284  -1.386   0.314
 H8   C8 #14     C10 #16    H13       5   1   1   5     0     -62.109    -0.873   0.284  -1.386   0.314
 H8   C8 #14     C10 #16    H14       5   1   1   5     0     177.851    -0.001   0.284  -1.386   0.314

   TOTAL TORSION STRAIN ENERGY =    -7.8978


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

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
  -130.763    22.467    53.240   -30.772  -146.725    -6.505

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 N2 #4      O2 #2       4.094   -0.054    0.020   -0.074   19.323  3.717  0.070 
 N3 #5      O2 #2       2.958    0.570    1.233   -0.663   -1.567  3.776  0.068 
 N3 #5      N1 #3       3.670   -0.053    0.175   -0.228   -0.934  3.938  0.072 
 N3 #5      N2 #4       3.486    0.008    0.327   -0.318   -0.989  3.938  0.072 
 N4 #6      N1 #3       4.066   -0.059    0.026   -0.085   19.160  3.767  0.070 
 C1 #7      O2 #2       3.630   -0.062    0.108   -0.170  -26.615  3.776  0.066 
 C1 #7      N3 #5       4.101   -0.067    0.048   -0.116    1.833  3.984  0.070 
 C1 #7      N4 #6       3.687   -0.063    0.105   -0.169  -25.995  3.823  0.067 
 C2 #8      O1 #1       3.529   -0.017    0.223   -0.240  -11.510  3.916  0.061 
 C2 #8      O2 #2       3.562   -0.027    0.199   -0.226  -11.405  3.916  0.061 
 C2 #8      N1 #3       2.715    3.800    5.603   -1.804  -10.983  4.055  0.068 
 C3 #9      O1 #1       4.002   -0.060    0.046   -0.106   11.053  3.916  0.061 
 C3 #9      C1 #7       2.767    3.414    5.090   -1.676  -14.432  4.095  0.067 
 C4 #10     O1 #1       3.604   -0.060    0.118   -0.178  -27.777  3.776  0.066 
 C4 #10     N2 #4       2.868    1.568    2.651   -1.083  -25.817  3.938  0.070 
 C4 #10     N4 #6       3.604   -0.056    0.140   -0.196  -27.551  3.823  0.067 
 C5 #11     O2 #2       4.248   -0.050    0.021   -0.071   -1.608  3.916  0.061 
 C5 #11     N1 #3       4.458   -0.053    0.020   -0.073   -1.129  4.055  0.068 
 C5 #11     N2 #4       3.462    0.092    0.472   -0.380   -1.095  4.055  0.068 
 C5 #11     C1 #7       4.474   -0.054    0.021   -0.075    1.848  4.095  0.067 
 C5 #11     C4 #10      3.588    0.026    0.343   -0.316    1.786  4.095  0.067 
 C6 #12     O1 #1       2.698    1.713    2.826   -1.112  -15.503  3.747  0.067 
 C6 #12     O2 #2       2.800    1.088    1.967   -0.878  -14.951  3.747  0.067 
 C6 #12     N2 #4       3.705   -0.060    0.140   -0.200   -8.421  3.914  0.070 
 C6 #12     C2 #8       4.163   -0.065    0.050   -0.116    6.864  4.075  0.067 
 C6 #12     C3 #9       3.684   -0.022    0.234   -0.257   -4.736  4.075  0.067 
 C7 #13     O1 #1       2.795    1.114    2.002   -0.888  -14.976  3.747  0.067 
 C7 #13     N1 #3       3.752   -0.065    0.119   -0.184   -8.259  3.914  0.070 
 C7 #13     N4 #6       2.942    0.663    1.365   -0.703  -14.123  3.795  0.067 
 C7 #13     C3 #9       3.722   -0.033    0.207   -0.240   -4.689  4.075  0.067 
 C7 #13     C4 #10      4.329   -0.054    0.021   -0.076   16.270  3.961  0.068 
 C7 #13     C5 #11      4.210   -0.064    0.044   -0.108    0.854  4.075  0.067 
 C8 #14     O1 #1       3.656   -0.065    0.091   -0.156    0.000  3.747  0.067 
 C8 #14     N4 #6       3.416   -0.018    0.250   -0.267    0.000  3.795  0.067 
 C8 #14     C1 #7       3.438    0.048    0.389   -0.341    0.000  3.961  0.068 
 C8 #14     C2 #8       3.227    0.468    1.072   -0.604    0.000  4.075  0.067 
 C8 #14     C3 #9       4.449   -0.054    0.021   -0.075    0.000  4.075  0.067 
 C8 #14     C5 #11      4.642   -0.044    0.012   -0.057    0.000  4.075  0.067 
 C9 #15     N2 #4       3.829   -0.069    0.092   -0.161    0.000  3.914  0.070 
 C9 #15     C2 #8       4.529   -0.050    0.017   -0.067    0.000  4.075  0.067 
 C10 #16    O1 #1       3.367   -0.015    0.252   -0.267    0.000  3.747  0.067 
 C10 #16    N2 #4       3.081    0.543    1.203   -0.660    0.000  3.914  0.070 
 C10 #16    C1 #7       3.444    0.044    0.380   -0.337    0.000  3.961  0.068 
 C10 #16    C2 #8       3.972   -0.065    0.092   -0.157    0.000  4.075  0.067 
 H1 #17     C2 #8       3.152   -0.021    0.082   -0.103    6.095  3.403  0.031 
 H1 #17     C4 #10      2.897    0.011    0.164   -0.153   16.317  3.299  0.033 
 H2 #18     C2 #8       3.176    0.058    0.214   -0.156    3.361  3.793  0.025 
 H2 #18     C3 #9       3.226    0.038    0.178   -0.141   -2.698  3.793  0.025 
 H2 #18     H1 #17      2.563   -0.012    0.062   -0.074    3.860  2.792  0.021 
 H3 #19     O1 #1       2.671    0.156    0.430   -0.274    0.000  3.280  0.036 
 H3 #19     O2 #2       3.528   -0.031    0.014   -0.045    0.000  3.280  0.036 
 H3 #19     C1 #7       2.700    0.481    0.856   -0.375    0.000  3.633  0.027 
 H3 #19     C4 #10      3.141    0.023    0.165   -0.141    0.000  3.633  0.027 
 H4 #20     O1 #1       2.630    0.207    0.511   -0.304    0.000  3.280  0.036 
 H4 #20     O2 #2       3.577   -0.029    0.012   -0.041    0.000  3.280  0.036 
 H4 #20     C1 #7       2.679    0.532    0.927   -0.394    0.000  3.633  0.027 
 H4 #20     C4 #10      3.173    0.014    0.146   -0.133    0.000  3.633  0.027 
 H5 #21     O2 #2       2.376    0.870    1.453   -0.582    0.000  3.280  0.036 
 H5 #21     C1 #7       3.375   -0.019    0.069   -0.089    0.000  3.633  0.027 
 H5 #21     C3 #9       3.938   -0.023    0.015   -0.038    0.000  3.793  0.025 
 H5 #21     C4 #10      2.537    0.997    1.555   -0.558    0.000  3.633  0.027 
 H6 #22     O1 #1       2.403    0.760    1.302   -0.542    0.000  3.280  0.036 
 H6 #22     C1 #7       2.575    0.846    1.352   -0.507    0.000  3.633  0.027 
 H6 #22     C2 #8       3.338    0.007    0.119   -0.113    0.000  3.793  0.025 
 H6 #22     C9 #15      2.788    0.279    0.573   -0.294    0.000  3.599  0.028 
 H6 #22     C10 #16     2.775    0.298    0.600   -0.303    0.000  3.599  0.028 
 H7 #23     N4 #6       2.691    0.203    0.491   -0.288    0.000  3.368  0.034 
 H7 #23     C1 #7       3.263   -0.006    0.105   -0.110    0.000  3.633  0.027 
 H7 #23     C2 #8       2.633    0.950    1.469   -0.518    0.000  3.793  0.025 
 H7 #23     C3 #9       3.950   -0.023    0.015   -0.038    0.000  3.793  0.025 
 H7 #23     C5 #11      3.978   -0.023    0.013   -0.036    0.000  3.793  0.025 
 H7 #23     C9 #15      2.690    0.457    0.826   -0.370    0.000  3.599  0.028 
 H7 #23     C10 #16     3.494   -0.027    0.041   -0.068    0.000  3.599  0.028 
 H8 #24     N2 #4       2.724    0.356    0.695   -0.338    0.000  3.563  0.030 
 H8 #24     N4 #6       2.840    0.066    0.269   -0.203    0.000  3.368  0.034 
 H8 #24     C1 #7       3.824   -0.025    0.014   -0.039    0.000  3.633  0.027 
 H8 #24     C2 #8       2.957    0.222    0.470   -0.247    0.000  3.793  0.025 
 H8 #24     C5 #11      3.947   -0.023    0.015   -0.038    0.000  3.793  0.025 
 H8 #24     H6 #22      3.073   -0.021    0.014   -0.034    0.000  2.970  0.022 
 H8 #24     H7 #23      2.546    0.025    0.143   -0.118    0.000  2.970  0.022 
 H9 #25     C7 #13      2.751    0.339    0.659   -0.321    0.000  3.599  0.028 
 H9 #25     C10 #16     3.465   -0.027    0.045   -0.072    0.000  3.599  0.028 
 H9 #25     H6 #22      3.147   -0.019    0.010   -0.029    0.000  2.970  0.022 
 H9 #25     H7 #23      2.470    0.060    0.203   -0.143    0.000  2.970  0.022 
 H9 #25     H8 #24      2.481    0.054    0.192   -0.139    0.000  2.970  0.022 
 H10 #26    C7 #13      2.781    0.289    0.588   -0.299    0.000  3.599  0.028 
 H10 #26    C10 #16     2.780    0.290    0.589   -0.299    0.000  3.599  0.028 
 H10 #26    H6 #22      2.609    0.007    0.107   -0.100    0.000  2.970  0.022 
 H10 #26    H7 #23      3.030   -0.021    0.017   -0.038    0.000  2.970  0.022 
 H10 #26    H8 #24      3.064   -0.021    0.014   -0.035    0.000  2.970  0.022 
 H11 #27    C7 #13      3.475   -0.027    0.044   -0.071    0.000  3.599  0.028 
 H11 #27    C10 #16     2.739    0.359    0.688   -0.329    0.000  3.599  0.028 
 H11 #27    H8 #24      2.476    0.057    0.197   -0.141    0.000  2.970  0.022 
 H12 #28    O1 #1       3.024   -0.023    0.100   -0.123    0.000  3.280  0.036 
 H12 #28    N1 #3       3.793   -0.026    0.013   -0.039    0.000  3.563  0.030 
 H12 #28    N2 #4       2.812    0.221    0.497   -0.276    0.000  3.563  0.030 
 H12 #28    C1 #7       2.930    0.142    0.364   -0.222    0.000  3.633  0.027 
 H12 #28    C2 #8       3.585   -0.021    0.050   -0.071    0.000  3.793  0.025 
 H12 #28    C7 #13      2.839    0.211    0.473   -0.262    0.000  3.599  0.028 
 H12 #28    C9 #15      3.466   -0.027    0.045   -0.072    0.000  3.599  0.028 
 H12 #28    H8 #24      2.468    0.061    0.204   -0.144    0.000  2.970  0.022 
 H13 #29    C7 #13      3.500   -0.027    0.040   -0.067    0.000  3.599  0.028 
 H13 #29    C9 #15      2.715    0.405    0.754   -0.349    0.000  3.599  0.028 
 H13 #29    H8 #24      2.494    0.047    0.182   -0.134    0.000  2.970  0.022 
 H13 #29    H10 #26     3.079   -0.021    0.014   -0.034    0.000  2.970  0.022 
 H13 #29    H11 #27     2.491    0.048    0.184   -0.135    0.000  2.970  0.022 
 H14 #30    O1 #1       3.051   -0.026    0.090   -0.116    0.000  3.280  0.036 
 H14 #30    N2 #4       3.440   -0.028    0.046   -0.075    0.000  3.563  0.030 
 H14 #30    C1 #7       3.515   -0.026    0.042   -0.068    0.000  3.633  0.027 
 H14 #30    C7 #13      2.794    0.270    0.560   -0.290    0.000  3.599  0.028 
 H14 #30    C9 #15      2.802    0.258    0.542   -0.284    0.000  3.599  0.028 
 H14 #30    H6 #22      2.572    0.017    0.127   -0.110    0.000  2.970  0.022 
 H14 #30    H8 #24      3.064   -0.021    0.014   -0.035    0.000  2.970  0.022 
 H14 #30    H10 #26     2.633    0.002    0.096   -0.094    0.000  2.970  0.022 
 H14 #30    H11 #27     3.149   -0.019    0.010   -0.029    0.000  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


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

 New Subject Molecule:
                                                                       9832115501

 
 
 New Structure Name/Conformational Index: CEWYIM30

 RING  1 HAS   3 SUBRINGS
  SUBRING           2 IS A 4-MEMBERED RING
 SUBRING  1 has  6 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

 Empirical rule angle parameters:   7   8    3    9

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

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 O1 #1         6    O2 #2         6    C1 #3        37    C2 #4        37
 C3 #5        37    C4 #6        37    C5 #7        37    C6 #8        37
 C7 #9        37    C8 #10       37    C9 #11       37    C10 #12      37
 C11 #13      37    C12 #14      37    H1 #15       29    H2 #16       29
 H3 #17        5    H4 #18        5    H5 #19        5    H6 #20        5
 H7 #21        5    H8 #22        5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 O1 #1       OC=C   O2 #2       OC=C   C1 #3       CB     C2 #4       CB  
 C3 #5       CB     C4 #6       CB     C5 #7       CB     C6 #8       CB  
 C7 #9       CB     C8 #10      CB     C9 #11      CB     C10 #12     CB  
 C11 #13     CB     C12 #14     CB     H1 #15      HOCC   H2 #16      HOCC
 H3 #17      HC     H4 #18      HC     H5 #19      HC     H6 #20      HC  
 H7 #21      HC     H8 #22      HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 O1 #1     -0.532    O2 #2     -0.532    C1 #3      0.000    C2 #4      0.083
 C3 #5     -0.150    C4 #6     -0.150    C5 #7     -0.150    C6 #8      0.000
 C7 #9      0.000    C8 #10     0.083    C9 #11    -0.150    C10 #12   -0.150
 C11 #13   -0.150    C12 #14    0.000    H1 #15     0.450    H2 #16     0.450
 H3 #17     0.150    H4 #18     0.150    H5 #19     0.150    H6 #20     0.150
 H7 #21     0.150    H8 #22     0.150
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 O1 #1      0.000    O2 #2      0.000    C1 #3      0.000    C2 #4      0.000
 C3 #5      0.000    C4 #6      0.000    C5 #7      0.000    C6 #8      0.000
 C7 #9      0.000    C8 #10     0.000    C9 #11     0.000    C10 #12    0.000
 C11 #13    0.000    C12 #14    0.000    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
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     66.77530
 
 Bond Stretching          4.48705
 Angle Bending           43.20512
 Out-of-Plane Bending     0.01461
 Stretch-Bend            -5.12927
 Bond Torsion
     Rotatable Bonds      2.32308
     Ring Bonds           0.32259
     Total Torsion        2.64568
 Nonbonded
     vdW Repulsion       53.64996
     vdW Attraction     -24.85622
     Net vdW             28.79374
 Electrostatic           -7.24163
 
     RMS gradient =  2.43E-02 Kcal/A
 OPTIMOL>  # anal
 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      C2 #4          6   37     0      1.354    1.376   -0.022     0.204     5.614
 O1 #1      H1 #15         6   29     0      0.973    0.973    0.000     0.000     7.839
 O2 #2      C8 #10         6   37     0      1.354    1.376   -0.022     0.205     5.614
 O2 #2      H2 #16         6   29     0      0.973    0.973    0.000     0.000     7.839
 C1 #3      C2 #4         37   37     0      1.360    1.374   -0.014     0.080     5.573
 C1 #3      C6 #8         37   37     0      1.387    1.374    0.013     0.069     5.573
 C1 #3      C7 #9         37   37     1      1.399    1.436   -0.037     0.559     5.178
 C2 #4      C3 #5         37   37     0      1.395    1.374    0.021     0.167     5.573
 C3 #5      C4 #6         37   37     0      1.421    1.374    0.047     0.808     5.573
 C3 #5      H3 #17        37    5     0      1.087    1.084    0.003     0.005     5.306
 C4 #6      C5 #7         37   37     0      1.402    1.374    0.028     0.302     5.573
 C4 #6      H4 #18        37    5     0      1.088    1.084    0.004     0.007     5.306
 C5 #7      C6 #8         37   37     0      1.364    1.374   -0.010     0.044     5.573
 C5 #7      H5 #19        37    5     0      1.082    1.084   -0.002     0.001     5.306
 C6 #8      C12 #14       37   37     1      1.399    1.436   -0.037     0.552     5.178
 C7 #9      C8 #10        37   37     0      1.360    1.374   -0.014     0.079     5.573
 C7 #9      C12 #14       37   37     0      1.387    1.374    0.013     0.069     5.573
 C8 #10     C9 #11        37   37     0      1.395    1.374    0.021     0.167     5.573
 C9 #11     C10 #12       37   37     0      1.421    1.374    0.047     0.809     5.573
 C9 #11     H6 #20        37    5     0      1.088    1.084    0.004     0.005     5.306
 C10 #12    C11 #13       37   37     0      1.402    1.374    0.028     0.302     5.573
 C10 #12    H7 #21        37    5     0      1.088    1.084    0.004     0.007     5.306
 C11 #13    C12 #14       37   37     0      1.364    1.374   -0.010     0.044     5.573
 C11 #13    H8 #22        37    5     0      1.082    1.084   -0.002     0.001     5.306

      TOTAL BOND STRAIN ENERGY =     4.4871


 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   O1 #1      H1    37    6   29    0     107.193    105.409      1.784      0.050      0.726
 C8   O2 #2      H2    37    6   29    0     107.193    105.409      1.784      0.050      0.726
 C2   C1 #3      C6    37   37   37    0     122.503    119.977      2.526      0.092      0.669
 C2   C1 #3      C7    37   37   37    1     147.499    122.227     25.272      9.962      0.864
 C6   C1 #3      C7    37   37   37    7      89.993     90.000     -0.007      0.000      1.354
 O1   C2 #4      C1     6   37   37    0     123.519    116.495      7.024      0.996      0.968
 O1   C2 #4      C3     6   37   37    0     120.063    116.495      3.568      0.263      0.968
 C1   C2 #4      C3    37   37   37    0     116.402    119.977     -3.575      0.192      0.669
 C2   C3 #5      C4    37   37   37    0     120.888    119.977      0.911      0.012      0.669
 C2   C3 #5      H3    37   37    5    0     119.640    120.571     -0.931      0.011      0.563
 C4   C3 #5      H3    37   37    5    0     119.464    120.571     -1.107      0.015      0.563
 C3   C4 #6      C5    37   37   37    0     121.429    119.977      1.452      0.031      0.669
 C3   C4 #6      H4    37   37    5    0     119.005    120.571     -1.566      0.031      0.563
 C5   C4 #6      H4    37   37    5    0     119.563    120.571     -1.008      0.013      0.563
 C4   C5 #7      C6    37   37   37    0     115.366    119.977     -4.611      0.322      0.669
 C4   C5 #7      H5    37   37    5    0     122.056    120.571      1.485      0.027      0.563
 C6   C5 #7      H5    37   37    5    0     122.578    120.571      2.007      0.049      0.563
 C1   C6 #8      C5    37   37   37    0     123.362    119.977      3.385      0.164      0.669
 C1   C6 #8      C12   37   37   37    7      89.985     90.000     -0.015      0.000      1.354
 C5   C6 #8      C12   37   37   37    1     146.653    122.227     24.426      9.373      0.864
 C1   C7 #9      C8    37   37   37    1     147.500    122.227     25.273      9.963      0.864
 C1   C7 #9      C12   37   37   37    7      89.995     90.000     -0.005      0.000      1.354
 C8   C7 #9      C12   37   37   37    0     122.500    119.977      2.523      0.092      0.669
 O2   C8 #10     C7     6   37   37    0     123.516    116.495      7.021      0.995      0.968
 O2   C8 #10     C9     6   37   37    0     120.066    116.495      3.571      0.264      0.968
 C7   C8 #10     C9    37   37   37    0     116.402    119.977     -3.575      0.192      0.669
 C8   C9 #11     C10   37   37   37    0     120.889    119.977      0.912      0.012      0.669
 C8   C9 #11     H6    37   37    5    0     119.639    120.571     -0.932      0.011      0.563
 C10  C9 #11     H6    37   37    5    0     119.462    120.571     -1.109      0.015      0.563
 C9   C10 #12    C11   37   37   37    0     121.428    119.977      1.451      0.031      0.669
 C9   C10 #12    H7    37   37    5    0     119.007    120.571     -1.564      0.031      0.563
 C11  C10 #12    H7    37   37    5    0     119.562    120.571     -1.009      0.013      0.563
 C10  C11 #13    C12   37   37   37    0     115.366    119.977     -4.611      0.322      0.669
 C10  C11 #13    H8    37   37    5    0     122.059    120.571      1.488      0.027      0.563
 C12  C11 #13    H8    37   37    5    0     122.575    120.571      2.004      0.049      0.563
 C6   C12 #14    C7    37   37   37    7      89.983     90.000     -0.017      0.000      1.354
 C6   C12 #14    C11   37   37   37    1     146.651    122.227     24.424      9.372      0.864
 C7   C12 #14    C11   37   37   37    0     123.365    119.977      3.388      0.164      0.669

     TOTAL ANGLE STRAIN ENERGY =    43.2051


 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   O1 #1      H1    37    6   29    0     107.193      1.784     -0.022     -0.024      0.241
 H1   O1 #1      C2    29    6   37    0     107.193      1.784      0.000      0.000      0.130
 C8   O2 #2      H2    37    6   29    0     107.193      1.784     -0.022     -0.024      0.241
 H2   O2 #2      C8    29    6   37    0     107.193      1.784      0.000      0.000      0.130
 C2   C1 #3      C6    37   37   37    0     122.503      2.526     -0.014      0.036     -0.411
 C6   C1 #3      C2    37   37   37    0     122.503      2.526      0.013     -0.035     -0.411
 C2   C1 #3      C7    37   37   37    1     147.499     25.272     -0.014     -0.265      0.300
 C7   C1 #3      C2    37   37   37    1     147.499     25.272     -0.037     -0.711      0.300
 C6   C1 #3      C7    37   37   37    9      89.993     -0.007      0.013      0.000      0.300
 C7   C1 #3      C6    37   37   37    9      89.993     -0.007     -0.037      0.000      0.300
 O1   C2 #4      C1     6   37   37    0     123.519      7.024     -0.022     -0.322      0.830
 C1   C2 #4      O1    37   37    6    0     123.519      7.024     -0.014     -0.083      0.339
 O1   C2 #4      C3     6   37   37    0     120.063      3.568     -0.022     -0.164      0.830
 C3   C2 #4      O1    37   37    6    0     120.063      3.568      0.021      0.063      0.339
 C1   C2 #4      C3    37   37   37    0     116.402     -3.575     -0.014     -0.051     -0.411
 C3   C2 #4      C1    37   37   37    0     116.402     -3.575      0.021      0.077     -0.411
 C2   C3 #5      C4    37   37   37    0     120.888      0.911      0.021     -0.020     -0.411
 C4   C3 #5      C2    37   37   37    0     120.888      0.911      0.047     -0.044     -0.411
 C2   C3 #5      H3    37   37    5    0     119.640     -0.931      0.021     -0.012      0.250
 H3   C3 #5      C2     5   37   37    0     119.640     -0.931      0.003     -0.002      0.279
 C4   C3 #5      H3    37   37    5    0     119.464     -1.107      0.047     -0.033      0.250
 H3   C3 #5      C4     5   37   37    0     119.464     -1.107      0.003     -0.003      0.279
 C3   C4 #6      C5    37   37   37    0     121.429      1.452      0.047     -0.071     -0.411
 C5   C4 #6      C3    37   37   37    0     121.429      1.452      0.028     -0.042     -0.411
 C3   C4 #6      H4    37   37    5    0     119.005     -1.566      0.047     -0.046      0.250
 H4   C4 #6      C3     5   37   37    0     119.005     -1.566      0.004     -0.005      0.279
 C5   C4 #6      H4    37   37    5    0     119.563     -1.008      0.028     -0.018      0.250
 H4   C4 #6      C5     5   37   37    0     119.563     -1.008      0.004     -0.003      0.279
 C4   C5 #7      C6    37   37   37    0     115.366     -4.611      0.028      0.134     -0.411
 C6   C5 #7      C4    37   37   37    0     115.366     -4.611     -0.010     -0.049     -0.411
 C4   C5 #7      H5    37   37    5    0     122.056      1.485      0.028      0.026      0.250
 H5   C5 #7      C4     5   37   37    0     122.056      1.485     -0.002     -0.002      0.279
 C6   C5 #7      H5    37   37    5    0     122.578      2.007     -0.010     -0.013      0.250
 H5   C5 #7      C6     5   37   37    0     122.578      2.007     -0.002     -0.003      0.279
 C1   C6 #8      C5    37   37   37    0     123.362      3.385      0.013     -0.046     -0.411
 C5   C6 #8      C1    37   37   37    0     123.362      3.385     -0.010      0.036     -0.411
 C1   C6 #8      C12   37   37   37    9      89.985     -0.015      0.013      0.000      0.300
 C12  C6 #8      C1    37   37   37    9      89.985     -0.015     -0.037      0.000      0.300
 C5   C6 #8      C12   37   37   37    1     146.653     24.426     -0.010     -0.191      0.300
 C12  C6 #8      C5    37   37   37    1     146.653     24.426     -0.037     -0.682      0.300
 C1   C7 #9      C8    37   37   37    1     147.500     25.273     -0.037     -0.711      0.300
 C8   C7 #9      C1    37   37   37    1     147.500     25.273     -0.014     -0.263      0.300
 C1   C7 #9      C12   37   37   37    9      89.995     -0.005     -0.037      0.000      0.300
 C12  C7 #9      C1    37   37   37    9      89.995     -0.005      0.013      0.000      0.300
 C8   C7 #9      C12   37   37   37    0     122.500      2.523     -0.014      0.036     -0.411
 C12  C7 #9      C8    37   37   37    0     122.500      2.523      0.013     -0.035     -0.411
 O2   C8 #10     C7     6   37   37    0     123.516      7.021     -0.022     -0.322      0.830
 C7   C8 #10     O2    37   37    6    0     123.516      7.021     -0.014     -0.083      0.339
 O2   C8 #10     C9     6   37   37    0     120.066      3.571     -0.022     -0.164      0.830
 C9   C8 #10     O2    37   37    6    0     120.066      3.571      0.021      0.063      0.339
 C7   C8 #10     C9    37   37   37    0     116.402     -3.575     -0.014     -0.051     -0.411
 C9   C8 #10     C7    37   37   37    0     116.402     -3.575      0.021      0.077     -0.411
 C8   C9 #11     C10   37   37   37    0     120.889      0.912      0.021     -0.020     -0.411
 C10  C9 #11     C8    37   37   37    0     120.889      0.912      0.047     -0.044     -0.411
 C8   C9 #11     H6    37   37    5    0     119.639     -0.932      0.021     -0.012      0.250
 H6   C9 #11     C8     5   37   37    0     119.639     -0.932      0.004     -0.002      0.279
 C10  C9 #11     H6    37   37    5    0     119.462     -1.109      0.047     -0.033      0.250
 H6   C9 #11     C10    5   37   37    0     119.462     -1.109      0.004     -0.003      0.279
 C9   C10 #12    C11   37   37   37    0     121.428      1.451      0.047     -0.071     -0.411
 C11  C10 #12    C9    37   37   37    0     121.428      1.451      0.028     -0.042     -0.411
 C9   C10 #12    H7    37   37    5    0     119.007     -1.564      0.047     -0.046      0.250
 H7   C10 #12    C9     5   37   37    0     119.007     -1.564      0.004     -0.005      0.279
 C11  C10 #12    H7    37   37    5    0     119.562     -1.009      0.028     -0.018      0.250
 H7   C10 #12    C11    5   37   37    0     119.562     -1.009      0.004     -0.003      0.279
 C10  C11 #13    C12   37   37   37    0     115.366     -4.611      0.028      0.134     -0.411
 C12  C11 #13    C10   37   37   37    0     115.366     -4.611     -0.010     -0.049     -0.411
 C10  C11 #13    H8    37   37    5    0     122.059      1.488      0.028      0.026      0.250
 H8   C11 #13    C10    5   37   37    0     122.059      1.488     -0.002     -0.002      0.279
 C12  C11 #13    H8    37   37    5    0     122.575      2.004     -0.010     -0.013      0.250
 H8   C11 #13    C12    5   37   37    0     122.575      2.004     -0.002     -0.003      0.279
 C6   C12 #14    C7    37   37   37    9      89.983     -0.017     -0.037      0.000      0.300
 C7   C12 #14    C6    37   37   37    9      89.983     -0.017      0.013      0.000      0.300
 C6   C12 #14    C11   37   37   37    1     146.651     24.424     -0.037     -0.682      0.300
 C11  C12 #14    C6    37   37   37    1     146.651     24.424     -0.010     -0.190      0.300
 C7   C12 #14    C11   37   37   37    0     123.365      3.388      0.013     -0.046     -0.411
 C11  C12 #14    C7    37   37   37    0     123.365      3.388     -0.010      0.036     -0.411

     TOTAL STRETCH-BEND STRAIN ENERGY =    -5.1293


 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 #9         37 37 37 37        -0.591       0.000      0.035
 C2   C1   C7   C6 #8         37 37 37 37         0.928       0.001      0.035
 C6   C1   C7   C2 #4         37 37 37 37        -0.499       0.000      0.035
 O1   C2   C1   C3 #5          6 37 37 37         1.287       0.002      0.048
 O1   C2   C3   C1 #3          6 37 37 37        -1.240       0.002      0.048
 C1   C2   C3   O1 #1         37 37 37  6         1.198       0.002      0.048
 C2   C3   C4   H3 #17        37 37 37  5         0.945       0.000      0.015
 C2   C3   H3   C4 #6         37 37  5 37        -0.933       0.000      0.015
 C4   C3   H3   C2 #4         37 37  5 37         0.931       0.000      0.015
 C3   C4   C5   H4 #18        37 37 37  5         0.531       0.000      0.015
 C3   C4   H4   C5 #7         37 37  5 37        -0.518       0.000      0.015
 C5   C4   H4   C3 #5         37 37  5 37         0.520       0.000      0.015
 C4   C5   C6   H5 #19        37 37 37  5        -0.162       0.000      0.015
 C4   C5   H5   C6 #8         37 37  5 37         0.173       0.000      0.015
 C6   C5   H5   C4 #6         37 37  5 37        -0.174       0.000      0.015
 C1   C6   C5   C12 #14       37 37 37 37        -0.220       0.000      0.035
 C1   C6   C12  C5 #7         37 37 37 37         0.184       0.000      0.035
 C5   C6   C12  C1 #3         37 37 37 37        -0.335       0.000      0.035
 C1   C7   C8   C12 #14       37 37 37 37        -0.927       0.001      0.035
 C1   C7   C12  C8 #10        37 37 37 37         0.498       0.000      0.035
 C8   C7   C12  C1 #3         37 37 37 37        -0.590       0.000      0.035
 O2   C8   C7   C9 #11         6 37 37 37         1.288       0.002      0.048
 O2   C8   C9   C7 #9          6 37 37 37        -1.241       0.002      0.048
 C7   C8   C9   O2 #2         37 37 37  6         1.199       0.002      0.048
 C8   C9   C10  H6 #20        37 37 37  5         0.945       0.000      0.015
 C8   C9   H6   C10 #12       37 37  5 37        -0.933       0.000      0.015
 C10  C9   H6   C8 #10        37 37  5 37         0.932       0.000      0.015
 C9   C10  C11  H7 #21        37 37 37  5         0.531       0.000      0.015
 C9   C10  H7   C11 #13       37 37  5 37        -0.518       0.000      0.015
 C11  C10  H7   C9 #11        37 37  5 37         0.521       0.000      0.015
 C10  C11  C12  H8 #22        37 37 37  5        -0.165       0.000      0.015
 C10  C11  H8   C12 #14       37 37  5 37         0.176       0.000      0.015
 C12  C11  H8   C10 #12       37 37  5 37        -0.177       0.000      0.015
 C6   C12  C7   C11 #13       37 37 37 37        -0.184       0.000      0.035
 C6   C12  C11  C7 #9         37 37 37 37         0.336       0.000      0.035
 C7   C12  C11  C6 #8         37 37 37 37        -0.221       0.000      0.035

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0146


 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   C2 #4      C1 #3      C6        6  37  37  37     0    -175.864     0.036   0.000   7.000   0.000
 O1   C2 #4      C1 #3      C7        6  37  37  37     0       3.035     0.020   0.000   7.000   0.000
 O1   C2 #4      C3 #5      C4        6  37  37  37     0     176.889     0.021   0.000   7.000   0.000
 O1   C2 #4      C3 #5      H3        6  37  37   5     0      -2.024     0.009   0.000   7.000   0.000
 O2   C8 #10     C7 #9      C1        6  37  37  37     0       3.037     0.020   0.000   7.000   0.000
 O2   C8 #10     C7 #9      C12       6  37  37  37     0    -175.865     0.036   0.000   7.000   0.000
 O2   C8 #10     C9 #11     C10       6  37  37  37     0     176.888     0.021   0.000   7.000   0.000
 O2   C8 #10     C9 #11     H6        6  37  37   5     0      -2.025     0.009   0.000   7.000   0.000
 C1   C2 #4      O1 #1      H1       37  37   6  29     0      26.337     0.551   0.000   2.801   0.000
 C1   C2 #4      C3 #5      C4       37  37  37  37     0      -1.727     0.006   0.000   7.000   0.000
 C1   C2 #4      C3 #5      H3       37  37  37   5     0     179.360     0.001   0.000   7.000   0.000
 C1   C6 #8      C5 #7      C4       37  37  37  37     0       0.025     0.000   0.000   7.000   0.000
 C1   C6 #8      C5 #7      H5       37  37  37   5     0    -179.783     0.000   0.000   7.000   0.000
 C1   C6 #8      C12 #14    C7       37  37  37  37     4       1.577     0.005   0.000   6.000   0.000
 C1   C6 #8      C12 #14    C11      37  37  37  37     1    -178.758     0.001   0.000   2.000   0.000
 C1   C7 #9      C8 #10     C9       37  37  37  37     0    -178.401     0.005   0.000   7.000   0.000
 C1   C7 #9      C12 #14    C6       37  37  37  37     4      -1.564     0.004   0.000   6.000   0.000
 C1   C7 #9      C12 #14    C11      37  37  37  37     0     178.657     0.004   0.000   7.000   0.000
 C2   C1 #3      C6 #8      C5       37  37  37  37     0      -1.935     0.008   0.000   7.000   0.000
 C2   C1 #3      C6 #8      C12      37  37  37  37     0     177.844     0.010   0.000   7.000   0.000
 C2   C1 #3      C7 #9      C8       37  37  37  37     1       3.432     0.007   0.000   2.000   0.000
 C2   C1 #3      C7 #9      C12      37  37  37  37     1    -177.494     0.004   0.000   2.000   0.000
 C2   C3 #5      C4 #6      C5       37  37  37  37     0      -0.051     0.000   0.000   7.000   0.000
 C2   C3 #5      C4 #6      H4       37  37  37   5     0    -179.444     0.001   0.000   7.000   0.000
 C3   C2 #4      O1 #1      H1       37  37   6  29     0    -152.175     0.610   0.000   2.801   0.000
 C3   C2 #4      C1 #3      C6       37  37  37  37     0       2.699     0.016   0.000   7.000   0.000
 C3   C2 #4      C1 #3      C7       37  37  37  37     0    -178.402     0.005   0.000   7.000   0.000
 C3   C4 #6      C5 #7      C6       37  37  37  37     0       0.908     0.002   0.000   7.000   0.000
 C3   C4 #6      C5 #7      H5       37  37  37   5     0    -179.284     0.001   0.000   7.000   0.000
 C4   C5 #7      C6 #8      C12      37  37  37  37     0    -179.574     0.000   0.000   7.000   0.000
 C5   C4 #6      C3 #5      H3       37  37  37   5     0     178.864     0.003   0.000   7.000   0.000
 C5   C6 #8      C1 #3      C7       37  37  37  37     0     178.656     0.004   0.000   7.000   0.000
 C5   C6 #8      C12 #14    C7       37  37  37  37     1    -178.758     0.001   0.000   2.000   0.000
 C5   C6 #8      C12 #14    C11      37  37  37  37     1       0.907     0.001   0.000   2.000   0.000
 C6   C1 #3      C7 #9      C8       37  37  37  37     1    -177.496     0.004   0.000   2.000   0.000
 C6   C1 #3      C7 #9      C12      37  37  37  37     4       1.577     0.005   0.000   6.000   0.000
 C6   C5 #7      C4 #6      H4       37  37  37   5     0    -179.702     0.000   0.000   7.000   0.000
 C6   C12 #14    C7 #9      C8       37  37  37  37     0     177.845     0.010   0.000   7.000   0.000
 C6   C12 #14    C11 #13    C10      37  37  37  37     0    -179.575     0.000   0.000   7.000   0.000
 C6   C12 #14    C11 #13    H8       37  37  37   5     0       0.622     0.001   0.000   7.000   0.000
 C7   C1 #3      C6 #8      C12      37  37  37  37     4      -1.564     0.004   0.000   6.000   0.000
 C7   C8 #10     O2 #2      H2       37  37   6  29     0      26.336     0.551   0.000   2.801   0.000
 C7   C8 #10     C9 #11     C10      37  37  37  37     0      -1.727     0.006   0.000   7.000   0.000
 C7   C8 #10     C9 #11     H6       37  37  37   5     0     179.361     0.001   0.000   7.000   0.000
 C7   C12 #14    C11 #13    C10      37  37  37  37     0       0.024     0.000   0.000   7.000   0.000
 C7   C12 #14    C11 #13    H8       37  37  37   5     0    -179.780     0.000   0.000   7.000   0.000
 C8   C7 #9      C12 #14    C11      37  37  37  37     0      -1.934     0.008   0.000   7.000   0.000
 C8   C9 #11     C10 #12    C11      37  37  37  37     0      -0.050     0.000   0.000   7.000   0.000
 C8   C9 #11     C10 #12    H7       37  37  37   5     0    -179.443     0.001   0.000   7.000   0.000
 C9   C8 #10     O2 #2      H2       37  37   6  29     0    -152.176     0.610   0.000   2.801   0.000
 C9   C8 #10     C7 #9      C12      37  37  37  37     0       2.697     0.016   0.000   7.000   0.000
 C9   C10 #12    C11 #13    C12      37  37  37  37     0       0.908     0.002   0.000   7.000   0.000
 C9   C10 #12    C11 #13    H8       37  37  37   5     0    -179.287     0.001   0.000   7.000   0.000
 C11  C10 #12    C9 #11     H6       37  37  37   5     0     178.864     0.003   0.000   7.000   0.000
 C12  C6 #8      C5 #7      H5       37  37  37   5     0       0.618     0.001   0.000   7.000   0.000
 C12  C11 #13    C10 #12    H7       37  37  37   5     0    -179.703     0.000   0.000   7.000   0.000
 H3   C3 #5      C4 #6      H4        5  37  37   5     0      -0.530     0.001   0.000   7.000   0.000
 H4   C4 #6      C5 #7      H5        5  37  37   5     0       0.106     0.000   0.000   7.000   0.000
 H6   C9 #11     C10 #12    H7        5  37  37   5     0      -0.529     0.001   0.000   7.000   0.000
 H7   C10 #12    C11 #13    H8        5  37  37   5     0       0.102     0.000   0.000   7.000   0.000

   TOTAL TORSION STRAIN ENERGY =     2.6457


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

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    23.875    28.794    53.650   -24.856    -7.242     2.323

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 O2 #2      O1 #1       3.751   -0.069    0.039   -0.108   24.775  3.558  0.076 
 C1 #3      O2 #2       3.309    0.132    0.519   -0.387    0.000  3.936  0.063 
 C2 #4      O2 #2       3.958   -0.063    0.058   -0.121   -3.640  3.936  0.063 
 C4 #6      O1 #1       3.684   -0.049    0.144   -0.193    5.328  3.936  0.063 
 C4 #6      C1 #3       2.729    4.955    7.107   -2.151    0.000  4.193  0.068 
 C5 #7      O1 #1       4.221   -0.054    0.025   -0.079    6.210  3.936  0.063 
 C5 #7      C2 #4       2.868    3.057    4.628   -1.571   -1.056  4.193  0.068 
 C6 #8      O1 #1       3.663   -0.046    0.155   -0.200    0.000  3.936  0.063 
 C6 #8      O2 #2       4.318   -0.049    0.019   -0.068    0.000  3.936  0.063 
 C6 #8      C3 #5       2.728    4.987    7.147   -2.161    0.000  4.193  0.068 
 C7 #9      O1 #1       3.309    0.132    0.519   -0.387    0.000  3.936  0.063 
 C7 #9      C3 #5       3.740   -0.005    0.281   -0.286    0.000  4.193  0.068 
 C7 #9      C4 #6       3.993   -0.061    0.126   -0.187    0.000  4.193  0.068 
 C7 #9      C5 #7       3.317    0.486    1.105   -0.620    0.000  4.193  0.068 
 C8 #10     O1 #1       3.958   -0.063    0.058   -0.121   -3.640  3.936  0.063 
 C8 #10     C2 #4       3.693    0.017    0.327   -0.310    0.453  4.193  0.068 
 C8 #10     C5 #7       4.669   -0.050    0.017   -0.067   -0.871  4.193  0.068 
 C8 #10     C6 #8       3.311    0.500    1.128   -0.627    0.000  4.193  0.068 
 C9 #11     C1 #3       3.740   -0.005    0.281   -0.286    0.000  4.193  0.068 
 C9 #11     C6 #8       3.993   -0.061    0.126   -0.187    0.000  4.193  0.068 
 C10 #12    O2 #2       3.684   -0.049    0.144   -0.193    5.328  3.936  0.063 
 C10 #12    C1 #3       3.993   -0.061    0.126   -0.187    0.000  4.193  0.068 
 C10 #12    C6 #8       3.736   -0.003    0.284   -0.287    0.000  4.193  0.068 
 C10 #12    C7 #9       2.729    4.954    7.105   -2.151    0.000  4.193  0.068 
 C11 #13    O2 #2       4.221   -0.054    0.025   -0.079    6.210  3.936  0.063 
 C11 #13    C1 #3       3.317    0.485    1.105   -0.620    0.000  4.193  0.068 
 C11 #13    C2 #4       4.669   -0.050    0.017   -0.067   -0.871  4.193  0.068 
 C11 #13    C5 #7       3.677    0.025    0.344   -0.319    1.503  4.193  0.068 
 C11 #13    C8 #10      2.868    3.056    4.627   -1.571   -1.056  4.193  0.068 
 C12 #14    O1 #1       4.318   -0.049    0.019   -0.068    0.000  3.936  0.063 
 C12 #14    O2 #2       3.663   -0.046    0.155   -0.200    0.000  3.936  0.063 
 C12 #14    C2 #4       3.311    0.500    1.128   -0.627    0.000  4.193  0.068 
 C12 #14    C3 #5       3.993   -0.061    0.126   -0.187    0.000  4.193  0.068 
 C12 #14    C4 #6       3.736   -0.003    0.284   -0.287    0.000  4.193  0.068 
 C12 #14    C9 #11      2.728    4.987    7.147   -2.160    0.000  4.193  0.068 
 H1 #15     C1 #3       2.447    0.822    1.351   -0.529    0.000  3.403  0.031 
 H1 #15     C3 #5       3.128   -0.018    0.090   -0.109   -5.290  3.403  0.031 
 H1 #15     C7 #9       2.990    0.010    0.156   -0.146    0.000  3.403  0.031 
 H1 #15     C8 #10      3.378   -0.031    0.034   -0.066    3.597  3.403  0.031 
 H2 #16     C1 #3       2.990    0.010    0.156   -0.146    0.000  3.403  0.031 
 H2 #16     C2 #4       3.377   -0.031    0.035   -0.066    3.597  3.403  0.031 
 H2 #16     C7 #9       2.446    0.822    1.351   -0.529    0.000  3.403  0.031 
 H2 #16     C9 #11      3.128   -0.018    0.090   -0.109   -5.290  3.403  0.031 
 H2 #16     H1 #15      2.409   -0.013    0.060   -0.074   27.351  2.614  0.022 
 H3 #17     O1 #1       2.621    0.268    0.598   -0.330   -7.448  3.325  0.035 
 H3 #17     C1 #3       3.335    0.007    0.121   -0.114    0.000  3.793  0.025 
 H3 #17     C5 #7       3.437   -0.009    0.084   -0.093   -1.607  3.793  0.025 
 H3 #17     C6 #8       3.815   -0.024    0.023   -0.047    0.000  3.793  0.025 
 H4 #18     C1 #3       3.817   -0.024    0.023   -0.047    0.000  3.793  0.025 
 H4 #18     C2 #4       3.423   -0.008    0.088   -0.096    0.887  3.793  0.025 
 H4 #18     C6 #8       3.334    0.008    0.121   -0.114    0.000  3.793  0.025 
 H4 #18     H3 #17      2.484    0.052    0.190   -0.138    2.212  2.970  0.022 
 H5 #19     C1 #3       3.410   -0.006    0.093   -0.098    0.000  3.793  0.025 
 H5 #19     C2 #4       3.950   -0.023    0.015   -0.038    1.027  3.793  0.025 
 H5 #19     C3 #5       3.453   -0.011    0.080   -0.091   -1.600  3.793  0.025 
 H5 #19     C11 #13     3.819   -0.024    0.022   -0.047   -1.931  3.793  0.025 
 H5 #19     C12 #14     3.118    0.087    0.263   -0.175    0.000  3.793  0.025 
 H5 #19     H4 #18      2.514    0.038    0.166   -0.128    2.186  2.970  0.022 
 H6 #20     O2 #2       2.621    0.268    0.598   -0.330   -7.448  3.325  0.035 
 H6 #20     C7 #9       3.335    0.007    0.121   -0.114    0.000  3.793  0.025 
 H6 #20     C11 #13     3.437   -0.009    0.084   -0.093   -1.607  3.793  0.025 
 H6 #20     C12 #14     3.815   -0.024    0.023   -0.047    0.000  3.793  0.025 
 H7 #21     C7 #9       3.817   -0.024    0.023   -0.047    0.000  3.793  0.025 
 H7 #21     C8 #10      3.423   -0.008    0.088   -0.096    0.887  3.793  0.025 
 H7 #21     C12 #14     3.334    0.008    0.121   -0.114    0.000  3.793  0.025 
 H7 #21     H6 #20      2.484    0.052    0.190   -0.138    2.212  2.970  0.022 
 H8 #22     C5 #7       3.819   -0.024    0.022   -0.047   -1.931  3.793  0.025 
 H8 #22     C6 #8       3.118    0.087    0.263   -0.175    0.000  3.793  0.025 
 H8 #22     C7 #9       3.410   -0.006    0.093   -0.098    0.000  3.793  0.025 
 H8 #22     C8 #10      3.950   -0.023    0.015   -0.038    1.027  3.793  0.025 
 H8 #22     C9 #11      3.453   -0.011    0.080   -0.091   -1.600  3.793  0.025 
 H8 #22     H7 #21      2.514    0.038    0.166   -0.128    2.186  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


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

 New Subject Molecule:
                                                                       9832115501

 
 
 New Structure Name/Conformational Index: CIHWUL10

 RING  1 HAS   1 SUBRINGS
  SUBRING           1 IS A 3-MEMBERED RING

 RING  2 HAS   1 SUBRINGS
  SUBRING           1 IS A 3-MEMBERED RING

 RING  3 HAS   1 SUBRINGS
  SUBRING           1 IS A 3-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>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 O1 #1         6    O2 #2         6    O3 #3         6    C1 #4        22
 C2 #5        22    C3 #6        22    C4 #7        22    C5 #8        22
 C6 #9        22    H1 #10        5    H2 #11        5    H3 #12        5
 H4 #13        5    H5 #14        5    H6 #15        5    H7 #16        5
 H8 #17        5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 O1 #1       OR     O2 #2       OR     O3 #3       OR     C1 #4       CR3R
 C2 #5       CR3R   C3 #6       CR3R   C4 #7       CR3R   C5 #8       CR3R
 C6 #9       CR3R   H1 #10      HC     H2 #11      HC     H3 #12      HC  
 H4 #13      HC     H5 #14      HC     H6 #15      HC     H7 #16      HC  
 H8 #17      HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 O1 #1     -0.296    O2 #2     -0.296    O3 #3     -0.296    C1 #4     -0.052
 C2 #5      0.048    C3 #6      0.048    C4 #7      0.048    C5 #8      0.048
 C6 #9     -0.052    H1 #10     0.100    H2 #11     0.100    H3 #12     0.100
 H4 #13     0.100    H5 #14     0.100    H6 #15     0.100    H7 #16     0.100
 H8 #17     0.100
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 O1 #1      0.000    O2 #2      0.000    O3 #3      0.000    C1 #4      0.000
 C2 #5      0.000    C3 #6      0.000    C4 #7      0.000    C5 #8      0.000
 C6 #9      0.000    H1 #10     0.000    H2 #11     0.000    H3 #12     0.000
 H4 #13     0.000    H5 #14     0.000    H6 #15     0.000    H7 #16     0.000
 H8 #17     0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     15.14485
 
 Bond Stretching          0.34156
 Angle Bending            1.56297
 Out-of-Plane Bending     0.00000
 Stretch-Bend            -0.35094
 Bond Torsion
     Rotatable Bonds      2.30615
     Ring Bonds           6.77035
     Total Torsion        9.07650
 Nonbonded
     vdW Repulsion        6.84163
     vdW Attraction      -6.23260
     Net vdW              0.60904
 Electrostatic            3.90572
 
     RMS gradient =  2.38E-02 Kcal/A
 OPTIMOL>  # anal
 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 #4          6   22     0      1.429    1.433   -0.004     0.005     4.556
 O1 #1      C2 #5          6   22     0      1.440    1.433    0.007     0.014     4.556
 O2 #2      C3 #6          6   22     0      1.435    1.433    0.002     0.002     4.556
 O2 #2      C4 #7          6   22     0      1.435    1.433    0.002     0.002     4.556
 O3 #3      C5 #8          6   22     0      1.440    1.433    0.007     0.014     4.556
 O3 #3      C6 #9          6   22     0      1.429    1.433   -0.004     0.005     4.556
 C1 #4      C2 #5         22   22     0      1.509    1.499    0.010     0.029     3.969
 C1 #4      H1 #10        22    5     0      1.082    1.082    0.000     0.000     5.191
 C1 #4      H2 #11        22    5     0      1.083    1.082    0.001     0.000     5.191
 C2 #5      C3 #6         22   22     0      1.514    1.499    0.015     0.063     3.969
 C2 #5      H3 #12        22    5     0      1.087    1.082    0.005     0.009     5.191
 C3 #6      C4 #7         22   22     0      1.516    1.499    0.017     0.084     3.969
 C3 #6      H4 #13        22    5     0      1.086    1.082    0.004     0.007     5.191
 C4 #7      C5 #8         22   22     0      1.514    1.499    0.015     0.064     3.969
 C4 #7      H5 #14        22    5     0      1.086    1.082    0.004     0.007     5.191
 C5 #8      C6 #9         22   22     0      1.509    1.499    0.010     0.029     3.969
 C5 #8      H6 #15        22    5     0      1.087    1.082    0.005     0.009     5.191
 C6 #9      H7 #16        22    5     0      1.082    1.082    0.000     0.000     5.191
 C6 #9      H8 #17        22    5     0      1.083    1.082    0.001     0.000     5.191

      TOTAL BOND STRAIN ENERGY =     0.3416


 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      C2    22    6   22    3      63.479     58.680      4.799      0.118      0.242
 C3   O2 #2      C4    22    6   22    3      63.780     58.680      5.100      0.133      0.242
 C5   O3 #3      C6    22    6   22    3      63.478     58.680      4.798      0.118      0.242
 O1   C1 #4      C2     6   22   22    3      58.593     60.711     -2.118      0.020      0.205
 O1   C1 #4      H1     6   22    5    0     117.552    117.836     -0.284      0.001      0.683
 O1   C1 #4      H2     6   22    5    0     117.605    117.836     -0.231      0.001      0.683
 C2   C1 #4      H1    22   22    5    0     118.955    117.875      1.080      0.015      0.583
 C2   C1 #4      H2    22   22    5    0     118.173    117.875      0.298      0.001      0.583
 H1   C1 #4      H2     5   22    5    0     114.663    114.938     -0.275      0.000      0.242
 O1   C2 #5      C1     6   22   22    3      57.928     60.711     -2.783      0.035      0.205
 O1   C2 #5      C3     6   22   22    0     114.338    115.942     -1.604      0.064      1.124
 O1   C2 #5      H3     6   22    5    0     115.857    117.836     -1.979      0.059      0.683
 C1   C2 #5      C3    22   22   22    0     124.172    124.070      0.102      0.000      0.787
 C1   C2 #5      H3    22   22    5    0     116.431    117.875     -1.444      0.027      0.583
 C3   C2 #5      H3    22   22    5    0     115.058    117.875     -2.817      0.103      0.583
 O2   C3 #6      C2     6   22   22    0     114.666    115.942     -1.276      0.040      1.124
 O2   C3 #6      C4     6   22   22    3      58.110     60.711     -2.601      0.031      0.205
 O2   C3 #6      H4     6   22    5    0     115.891    117.836     -1.945      0.057      0.683
 C2   C3 #6      C4    22   22   22    0     123.814    124.070     -0.256      0.001      0.787
 C2   C3 #6      H4    22   22    5    0     114.775    117.875     -3.100      0.125      0.583
 C4   C3 #6      H4    22   22    5    0     116.866    117.875     -1.009      0.013      0.583
 O2   C4 #7      C3     6   22   22    3      58.110     60.711     -2.601      0.031      0.205
 O2   C4 #7      C5     6   22   22    0     114.662    115.942     -1.280      0.041      1.124
 O2   C4 #7      H5     6   22    5    0     115.895    117.836     -1.941      0.057      0.683
 C3   C4 #7      C5    22   22   22    0     123.813    124.070     -0.257      0.001      0.787
 C3   C4 #7      H5    22   22    5    0     116.867    117.875     -1.008      0.013      0.583
 C5   C4 #7      H5    22   22    5    0     114.776    117.875     -3.099      0.125      0.583
 O3   C5 #8      C4     6   22   22    0     114.337    115.942     -1.605      0.064      1.124
 O3   C5 #8      C6     6   22   22    3      57.928     60.711     -2.783      0.035      0.205
 O3   C5 #8      H6     6   22    5    0     115.858    117.836     -1.978      0.059      0.683
 C4   C5 #8      C6    22   22   22    0     124.172    124.070      0.102      0.000      0.787
 C4   C5 #8      H6    22   22    5    0     115.055    117.875     -2.820      0.104      0.583
 C6   C5 #8      H6    22   22    5    0     116.436    117.875     -1.439      0.027      0.583
 O3   C6 #9      C5     6   22   22    3      58.594     60.711     -2.117      0.020      0.205
 O3   C6 #9      H7     6   22    5    0     117.555    117.836     -0.281      0.001      0.683
 O3   C6 #9      H8     6   22    5    0     117.605    117.836     -0.231      0.001      0.683
 C5   C6 #9      H7    22   22    5    0     118.958    117.875      1.083      0.015      0.583
 C5   C6 #9      H8    22   22    5    0     118.173    117.875      0.298      0.001      0.583
 H7   C6 #9      H8     5   22    5    0     114.659    114.938     -0.279      0.000      0.242

     TOTAL ANGLE STRAIN ENERGY =     1.5630


 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      C2    22    6   22    5      63.479      4.799     -0.004     -0.014      0.300
 C2   O1 #1      C1    22    6   22    5      63.479      4.799      0.007      0.024      0.300
 C3   O2 #2      C4    22    6   22    5      63.780      5.100      0.002      0.009      0.300
 C4   O2 #2      C3    22    6   22    5      63.780      5.100      0.002      0.009      0.300
 C5   O3 #3      C6    22    6   22    5      63.478      4.798      0.007      0.024      0.300
 C6   O3 #3      C5    22    6   22    5      63.478      4.798     -0.004     -0.014      0.300
 O1   C1 #4      C2     6   22   22    5      58.593     -2.118     -0.004      0.006      0.300
 C2   C1 #4      O1    22   22    6    5      58.593     -2.118      0.010     -0.016      0.300
 O1   C1 #4      H1     6   22    5    0     117.552     -0.284     -0.004      0.001      0.300
 H1   C1 #4      O1     5   22    6    0     117.552     -0.284      0.000      0.000      0.100
 O1   C1 #4      H2     6   22    5    0     117.605     -0.231     -0.004      0.001      0.300
 H2   C1 #4      O1     5   22    6    0     117.605     -0.231      0.001      0.000      0.100
 C2   C1 #4      H1    22   22    5    0     118.955      1.080      0.010      0.003      0.108
 H1   C1 #4      C2     5   22   22    0     118.955      1.080      0.000      0.000      0.181
 C2   C1 #4      H2    22   22    5    0     118.173      0.298      0.010      0.001      0.108
 H2   C1 #4      C2     5   22   22    0     118.173      0.298      0.001      0.000      0.181
 H1   C1 #4      H2     5   22    5    0     114.663     -0.275      0.000      0.000      0.254
 H2   C1 #4      H1     5   22    5    0     114.663     -0.275      0.001      0.000      0.254
 O1   C2 #5      C1     6   22   22    5      57.928     -2.783      0.007     -0.014      0.300
 C1   C2 #5      O1    22   22    6    5      57.928     -2.783      0.010     -0.021      0.300
 O1   C2 #5      C3     6   22   22    0     114.338     -1.604      0.007     -0.008      0.300
 C3   C2 #5      O1    22   22    6    0     114.338     -1.604      0.015     -0.018      0.300
 O1   C2 #5      H3     6   22    5    0     115.857     -1.979      0.007     -0.010      0.300
 H3   C2 #5      O1     5   22    6    0     115.857     -1.979      0.005     -0.002      0.100
 C1   C2 #5      C3    22   22   22    0     124.172      0.102      0.010      0.001      0.300
 C3   C2 #5      C1    22   22   22    0     124.172      0.102      0.015      0.001      0.300
 C1   C2 #5      H3    22   22    5    0     116.431     -1.444      0.010     -0.004      0.108
 H3   C2 #5      C1     5   22   22    0     116.431     -1.444      0.005     -0.003      0.181
 C3   C2 #5      H3    22   22    5    0     115.058     -2.817      0.015     -0.012      0.108
 H3   C2 #5      C3     5   22   22    0     115.058     -2.817      0.005     -0.006      0.181
 O2   C3 #6      C2     6   22   22    0     114.666     -1.276      0.002     -0.002      0.300
 C2   C3 #6      O2    22   22    6    0     114.666     -1.276      0.015     -0.015      0.300
 O2   C3 #6      C4     6   22   22    5      58.110     -2.601      0.002     -0.004      0.300
 C4   C3 #6      O2    22   22    6    5      58.110     -2.601      0.017     -0.034      0.300
 O2   C3 #6      H4     6   22    5    0     115.891     -1.945      0.002     -0.003      0.300
 H4   C3 #6      O2     5   22    6    0     115.891     -1.945      0.004     -0.002      0.100
 C2   C3 #6      C4    22   22   22    0     123.814     -0.256      0.015     -0.003      0.300
 C4   C3 #6      C2    22   22   22    0     123.814     -0.256      0.017     -0.003      0.300
 C2   C3 #6      H4    22   22    5    0     114.775     -3.100      0.015     -0.013      0.108
 H4   C3 #6      C2     5   22   22    0     114.775     -3.100      0.004     -0.006      0.181
 C4   C3 #6      H4    22   22    5    0     116.866     -1.009      0.017     -0.005      0.108
 H4   C3 #6      C4     5   22   22    0     116.866     -1.009      0.004     -0.002      0.181
 O2   C4 #7      C3     6   22   22    5      58.110     -2.601      0.002     -0.004      0.300
 C3   C4 #7      O2    22   22    6    5      58.110     -2.601      0.017     -0.034      0.300
 O2   C4 #7      C5     6   22   22    0     114.662     -1.280      0.002     -0.002      0.300
 C5   C4 #7      O2    22   22    6    0     114.662     -1.280      0.015     -0.015      0.300
 O2   C4 #7      H5     6   22    5    0     115.895     -1.941      0.002     -0.003      0.300
 H5   C4 #7      O2     5   22    6    0     115.895     -1.941      0.004     -0.002      0.100
 C3   C4 #7      C5    22   22   22    0     123.813     -0.257      0.017     -0.003      0.300
 C5   C4 #7      C3    22   22   22    0     123.813     -0.257      0.015     -0.003      0.300
 C3   C4 #7      H5    22   22    5    0     116.867     -1.008      0.017     -0.005      0.108
 H5   C4 #7      C3     5   22   22    0     116.867     -1.008      0.004     -0.002      0.181
 C5   C4 #7      H5    22   22    5    0     114.776     -3.099      0.015     -0.013      0.108
 H5   C4 #7      C5     5   22   22    0     114.776     -3.099      0.004     -0.006      0.181
 O3   C5 #8      C4     6   22   22    0     114.337     -1.605      0.007     -0.008      0.300
 C4   C5 #8      O3    22   22    6    0     114.337     -1.605      0.015     -0.018      0.300
 O3   C5 #8      C6     6   22   22    5      57.928     -2.783      0.007     -0.014      0.300
 C6   C5 #8      O3    22   22    6    5      57.928     -2.783      0.010     -0.021      0.300
 O3   C5 #8      H6     6   22    5    0     115.858     -1.978      0.007     -0.010      0.300
 H6   C5 #8      O3     5   22    6    0     115.858     -1.978      0.005     -0.002      0.100
 C4   C5 #8      C6    22   22   22    0     124.172      0.102      0.015      0.001      0.300
 C6   C5 #8      C4    22   22   22    0     124.172      0.102      0.010      0.001      0.300
 C4   C5 #8      H6    22   22    5    0     115.055     -2.820      0.015     -0.012      0.108
 H6   C5 #8      C4     5   22   22    0     115.055     -2.820      0.005     -0.006      0.181
 C6   C5 #8      H6    22   22    5    0     116.436     -1.439      0.010     -0.004      0.108
 H6   C5 #8      C6     5   22   22    0     116.436     -1.439      0.005     -0.003      0.181
 O3   C6 #9      C5     6   22   22    5      58.594     -2.117     -0.004      0.006      0.300
 C5   C6 #9      O3    22   22    6    5      58.594     -2.117      0.010     -0.016      0.300
 O3   C6 #9      H7     6   22    5    0     117.555     -0.281     -0.004      0.001      0.300
 H7   C6 #9      O3     5   22    6    0     117.555     -0.281      0.000      0.000      0.100
 O3   C6 #9      H8     6   22    5    0     117.605     -0.231     -0.004      0.001      0.300
 H8   C6 #9      O3     5   22    6    0     117.605     -0.231      0.001      0.000      0.100
 C5   C6 #9      H7    22   22    5    0     118.958      1.083      0.010      0.003      0.108
 H7   C6 #9      C5     5   22   22    0     118.958      1.083      0.000      0.000      0.181
 C5   C6 #9      H8    22   22    5    0     118.173      0.298      0.010      0.001      0.108
 H8   C6 #9      C5     5   22   22    0     118.173      0.298      0.001      0.000      0.181
 H7   C6 #9      H8     5   22    5    0     114.659     -0.279      0.000      0.000      0.254
 H8   C6 #9      H7     5   22    5    0     114.659     -0.279      0.001      0.000      0.254

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.3509


 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
 ------------------------------------------------------------------------------------------------------
 O1   C1 #4      C2 #5      C3        6  22  22  22     0      99.349     0.173   0.000   0.000   0.236
 O1   C1 #4      C2 #5      H3        6  22  22   5     0    -105.265     0.203   0.000   0.000   0.236
 O1   C2 #5      C1 #4      H1        6  22  22   5     0    -106.353     0.207   0.000   0.000   0.236
 O1   C2 #5      C1 #4      H2        6  22  22   5     0     106.791     0.209   0.000   0.000   0.236
 O1   C2 #5      C3 #6      O2        6  22  22   6     0     178.613     0.000   0.000   0.000   0.236
 O1   C2 #5      C3 #6      C4        6  22  22  22     0     111.698     0.225   0.000   0.000   0.236
 O1   C2 #5      C3 #6      H4        6  22  22   5     0     -43.556     0.041   0.000   0.000   0.236
 O2   C3 #6      C2 #5      C1        6  22  22  22     0     112.023     0.226   0.000   0.000   0.236
 O2   C3 #6      C2 #5      H3        6  22  22   5     0     -43.664     0.041   0.000   0.000   0.236
 O2   C3 #6      C4 #7      C5        6  22  22  22     0     100.064     0.177   0.000   0.000   0.236
 O2   C3 #6      C4 #7      H5        6  22  22   5     0    -105.153     0.202   0.000   0.000   0.236
 O2   C4 #7      C3 #6      C2        6  22  22  22     0     100.070     0.177   0.000   0.000   0.236
 O2   C4 #7      C3 #6      H4        6  22  22   5     0    -105.148     0.202   0.000   0.000   0.236
 O2   C4 #7      C5 #8      O3        6  22  22   6     0     178.612     0.000   0.000   0.000   0.236
 O2   C4 #7      C5 #8      C6        6  22  22  22     0     112.023     0.226   0.000   0.000   0.236
 O2   C4 #7      C5 #8      H6        6  22  22   5     0     -43.669     0.041   0.000   0.000   0.236
 O3   C5 #8      C4 #7      C3        6  22  22  22     0     111.700     0.225   0.000   0.000   0.236
 O3   C5 #8      C4 #7      H5        6  22  22   5     0     -43.555     0.041   0.000   0.000   0.236
 O3   C5 #8      C6 #9      H7        6  22  22   5     0    -106.356     0.207   0.000   0.000   0.236
 O3   C5 #8      C6 #9      H8        6  22  22   5     0     106.790     0.209   0.000   0.000   0.236
 O3   C6 #9      C5 #8      C4        6  22  22  22     0      99.347     0.173   0.000   0.000   0.236
 O3   C6 #9      C5 #8      H6        6  22  22   5     0    -105.264     0.203   0.000   0.000   0.236
 C1   O1 #1      C2 #5      C3       22   6  22  22     0    -116.363     0.215   0.000   0.000   0.217
 C1   O1 #1      C2 #5      H3       22   6  22   5     0     106.263     0.190   0.000   0.000   0.217
 C1   C2 #5      C3 #6      C4       22  22  22  22     0      45.108     0.034   0.000   0.000   0.236
 C1   C2 #5      C3 #6      H4       22  22  22   5     0    -110.146     0.221   0.000   0.000   0.236
 C2   O1 #1      C1 #4      H1       22   6  22   5     0     108.737     0.199   0.000   0.000   0.217
 C2   O1 #1      C1 #4      H2       22   6  22   5     0    -107.756     0.195   0.000   0.000   0.217
 C2   C3 #6      O2 #2      C4       22  22   6  22     0    -115.817     0.214   0.000   0.000   0.217
 C2   C3 #6      C4 #7      C5       22  22  22  22     0    -159.866     0.060   0.000   0.000   0.236
 C2   C3 #6      C4 #7      H5       22  22  22   5     0      -5.083     0.232   0.000   0.000   0.236
 C3   O2 #2      C4 #7      C5       22   6  22  22     0    -115.817     0.214   0.000   0.000   0.217
 C3   O2 #2      C4 #7      H5       22   6  22   5     0     106.834     0.192   0.000   0.000   0.217
 C3   C2 #5      C1 #4      H1       22  22  22   5     0      -7.004     0.228   0.000   0.000   0.236
 C3   C2 #5      C1 #4      H2       22  22  22   5     0    -153.860     0.094   0.000   0.000   0.236
 C3   C4 #7      C5 #8      C6       22  22  22  22     0      45.110     0.034   0.000   0.000   0.236
 C3   C4 #7      C5 #8      H6       22  22  22   5     0    -110.582     0.222   0.000   0.000   0.236
 C4   O2 #2      C3 #6      H4       22   6  22   5     0     106.835     0.192   0.000   0.000   0.217
 C4   C3 #6      C2 #5      H3       22  22  22   5     0    -110.580     0.222   0.000   0.000   0.236
 C4   C5 #8      O3 #3      C6       22  22   6  22     0    -116.364     0.215   0.000   0.000   0.217
 C4   C5 #8      C6 #9      H7       22  22  22   5     0      -7.009     0.228   0.000   0.000   0.236
 C4   C5 #8      C6 #9      H8       22  22  22   5     0    -153.863     0.094   0.000   0.000   0.236
 C5   O3 #3      C6 #9      H7       22   6  22   5     0     108.741     0.199   0.000   0.000   0.217
 C5   O3 #3      C6 #9      H8       22   6  22   5     0    -107.757     0.195   0.000   0.000   0.217
 C5   C4 #7      C3 #6      H4       22  22  22   5     0      -5.084     0.232   0.000   0.000   0.236
 C6   O3 #3      C5 #8      H6       22   6  22   5     0     106.268     0.190   0.000   0.000   0.217
 C6   C5 #8      C4 #7      H5       22  22  22   5     0    -110.144     0.221   0.000   0.000   0.236
 H1   C1 #4      C2 #5      H3        5  22  22   5     0     148.382     0.128   0.000   0.000   0.236
 H2   C1 #4      C2 #5      H3        5  22  22   5     0       1.526     0.236   0.000   0.000   0.236
 H3   C2 #5      C3 #6      H4        5  22  22   5     0      94.166     0.144   0.000   0.000   0.236
 H4   C3 #6      C4 #7      H5        5  22  22   5     0     149.700     0.120   0.000   0.000   0.236
 H5   C4 #7      C5 #8      H6        5  22  22   5     0      94.164     0.144   0.000   0.000   0.236
 H6   C5 #8      C6 #9      H7        5  22  22   5     0     148.380     0.128   0.000   0.000   0.236
 H6   C5 #8      C6 #9      H8        5  22  22   5     0       1.527     0.236   0.000   0.000   0.236

   TOTAL TORSION STRAIN ENERGY =     9.0765


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

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
     6.821     0.609     6.842    -6.233     3.906     2.306

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 O2 #2      O1 #1       3.764   -0.069    0.037   -0.106    5.722  3.558  0.076 
 O3 #3      O2 #2       3.764   -0.069    0.037   -0.106    5.722  3.558  0.076 
 C1 #4      O2 #2       3.640   -0.062    0.116   -0.178    1.039  3.799  0.067 
 C3 #6      O3 #3       3.639   -0.062    0.116   -0.178   -0.959  3.799  0.067 
 C4 #7      O1 #1       3.639   -0.062    0.116   -0.178   -0.959  3.799  0.067 
 C4 #7      C1 #4       3.347    0.146    0.567   -0.421   -0.183  3.984  0.068 
 C5 #8      C2 #5       4.048   -0.067    0.055   -0.122    0.140  3.984  0.068 
 C6 #9      O2 #2       3.640   -0.062    0.116   -0.178    1.039  3.799  0.067 
 C6 #9      C3 #6       3.347    0.146    0.567   -0.421   -0.183  3.984  0.068 
 H1 #10     C3 #6       2.903    0.167    0.402   -0.236    0.405  3.633  0.027 
 H1 #10     C4 #7       3.124    0.029    0.176   -0.147    0.502  3.633  0.027 
 H2 #11     C3 #6       3.587   -0.027    0.032   -0.060    0.329  3.633  0.027 
 H3 #12     O2 #2       2.727    0.132    0.388   -0.256   -2.655  3.325  0.035 
 H3 #12     C4 #7       3.372   -0.019    0.070   -0.089    0.349  3.633  0.027 
 H3 #12     H1 #10      3.122   -0.020    0.011   -0.031    0.785  2.970  0.022 
 H3 #12     H2 #11      2.504    0.042    0.173   -0.131    0.975  2.970  0.022 
 H4 #13     O1 #1       2.718    0.141    0.403   -0.262   -2.664  3.325  0.035 
 H4 #13     C1 #4       3.364   -0.018    0.072   -0.091   -0.379  3.633  0.027 
 H4 #13     C5 #8       2.866    0.206    0.461   -0.255    0.410  3.633  0.027 
 H4 #13     C6 #9       3.091    0.042    0.199   -0.157   -0.550  3.633  0.027 
 H4 #13     H3 #12      2.826   -0.019    0.040   -0.060    0.866  2.970  0.022 
 H5 #14     O3 #3       2.718    0.141    0.403   -0.262   -2.664  3.325  0.035 
 H5 #14     C1 #4       3.091    0.042    0.199   -0.157   -0.550  3.633  0.027 
 H5 #14     C2 #5       2.866    0.206    0.461   -0.255    0.410  3.633  0.027 
 H5 #14     C6 #9       3.364   -0.018    0.072   -0.091   -0.379  3.633  0.027 
 H5 #14     H1 #10      2.662   -0.004    0.084   -0.088    1.225  2.970  0.022 
 H5 #14     H4 #13      3.121   -0.020    0.011   -0.031    0.785  2.970  0.022 
 H6 #15     O2 #2       2.727    0.132    0.388   -0.256   -2.655  3.325  0.035 
 H6 #15     C3 #6       3.372   -0.019    0.070   -0.089    0.349  3.633  0.027 
 H6 #15     H5 #14      2.826   -0.019    0.040   -0.060    0.866  2.970  0.022 
 H7 #16     C3 #6       3.124    0.029    0.176   -0.147    0.502  3.633  0.027 
 H7 #16     C4 #7       2.903    0.167    0.402   -0.235    0.405  3.633  0.027 
 H7 #16     H4 #13      2.662   -0.004    0.084   -0.088    1.225  2.970  0.022 
 H7 #16     H6 #15      3.122   -0.020    0.011   -0.031    0.785  2.970  0.022 
 H8 #17     C4 #7       3.587   -0.027    0.032   -0.060    0.329  3.633  0.027 
 H8 #17     H6 #15      2.504    0.042    0.173   -0.131    0.975  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


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

 New Subject Molecule:
                                                                       9832115511

 
 
 New Structure Name/Conformational Index: CIJXOI10

 RING  1 HAS   2 SUBRINGS
 SUBRING  1 has  2 PI electrons
 SUBRING  2 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>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 C7 #1         1    C8 #2         1    C9 #3         1    C10 #4        1
 C11 #5        3    C12 #6        3    C13 #7        1    C14 #8        1
 C15 #9        1    N7 #10       54    O12 #11       7    H1 #12       36
 H7 #13        5    H81 #14       5    H82 #15       5    H9 #16        5
 H10 #17       5    H131 #18      5    H132 #19      5    H141 #20      5
 H142 #21      5    H143 #22      5    H151 #23      5    H152 #24      5
 H153 #25      5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 C7 #1       CR     C8 #2       CR     C9 #3       CR     C10 #4      CR  
 C11 #5      C=N    C12 #6      C=OR   C13 #7      CR     C14 #8      CR  
 C15 #9      CR     N7 #10      N+=C   O12 #11     O=CR   H1 #12      HNC+
 H7 #13      HC     H81 #14     HC     H82 #15     HC     H9 #16      HC  
 H10 #17     HC     H131 #18    HC     H132 #19    HC     H141 #20    HC  
 H142 #21    HC     H143 #22    HC     H151 #23    HC     H152 #24    HC  
 H153 #25    HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 C7 #1      0.346    C8 #2      0.000    C9 #3      0.000    C10 #4     0.122
 C11 #5     0.278    C12 #6     0.448    C13 #7     0.061    C14 #8     0.000
 C15 #9     0.061    N7 #10    -0.146    O12 #11   -0.570    H1 #12     0.400
 H7 #13     0.000    H81 #14    0.000    H82 #15    0.000    H9 #16     0.000
 H10 #17    0.000    H131 #18   0.000    H132 #19   0.000    H141 #20   0.000
 H142 #21   0.000    H143 #22   0.000    H151 #23   0.000    H152 #24   0.000
 H153 #25   0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 C7 #1      0.000    C8 #2      0.000    C9 #3      0.000    C10 #4     0.000
 C11 #5     0.000    C12 #6     0.000    C13 #7     0.000    C14 #8     0.000
 C15 #9     0.000    N7 #10     1.000    O12 #11    0.000    H1 #12     0.000
 H7 #13     0.000    H81 #14    0.000    H82 #15    0.000    H9 #16     0.000
 H10 #17    0.000    H131 #18   0.000    H132 #19   0.000    H141 #20   0.000
 H142 #21   0.000    H143 #22   0.000    H151 #23   0.000    H152 #24   0.000
 H153 #25   0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     27.48125
 
 Bond Stretching          3.23063
 Angle Bending            7.13463
 Out-of-Plane Bending     0.03327
 Stretch-Bend            -0.38255
 Bond Torsion
     Rotatable Bonds     -0.10089
     Ring Bonds           3.76890
     Total Torsion        3.66800
 Nonbonded
     vdW Repulsion       48.80732
     vdW Attraction     -25.83065
     Net vdW             22.97667
 Electrostatic           -9.17940
 
     RMS gradient =  1.44E-02 Kcal/A
 OPTIMOL>  # anal
 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
 ----------------------------------------------------------------------------------------
 C7 #1      C8 #2          1    1     0      1.545    1.508    0.037     0.388     4.258
 C7 #1      C13 #7         1    1     0      1.539    1.508    0.031     0.269     4.258
 C7 #1      N7 #10         1   54     0      1.503    1.461    0.042     0.507     4.267
 C7 #1      H7 #13         1    5     0      1.093    1.093    0.000     0.000     4.766
 C8 #2      C9 #3          1    1     0      1.558    1.508    0.050     0.695     4.258
 C8 #2      H81 #14        1    5     0      1.098    1.093    0.005     0.008     4.766
 C8 #2      H82 #15        1    5     0      1.097    1.093    0.004     0.004     4.766
 C9 #3      C10 #4         1    1     0      1.549    1.508    0.041     0.480     4.258
 C9 #3      C14 #8         1    1     0      1.527    1.508    0.019     0.102     4.258
 C9 #3      H9 #16         1    5     0      1.099    1.093    0.006     0.013     4.766
 C10 #4     C11 #5         1    3     0      1.512    1.492    0.020     0.114     4.190
 C10 #4     C12 #6         1    3     0      1.526    1.492    0.034     0.325     4.190
 C10 #4     H10 #17        1    5     0      1.093    1.093    0.000     0.000     4.766
 C11 #5     C15 #9         3    1     0      1.483    1.492   -0.009     0.025     4.190
 C11 #5     N7 #10         3   54     0      1.287    1.280    0.007     0.038    10.333
 C12 #6     C13 #7         3    1     0      1.522    1.492    0.030     0.248     4.190
 C12 #6     O12 #11        3    7     0      1.222    1.222    0.000     0.000    12.950
 C13 #7     H131 #18       1    5     0      1.094    1.093    0.001     0.000     4.766
 C13 #7     H132 #19       1    5     0      1.095    1.093    0.002     0.002     4.766
 C14 #8     H141 #20       1    5     0      1.095    1.093    0.002     0.002     4.766
 C14 #8     H142 #21       1    5     0      1.095    1.093    0.002     0.001     4.766
 C14 #8     H143 #22       1    5     0      1.095    1.093    0.002     0.001     4.766
 C15 #9     H151 #23       1    5     0      1.094    1.093    0.001     0.000     4.766
 C15 #9     H152 #24       1    5     0      1.094    1.093    0.001     0.000     4.766
 C15 #9     H153 #25       1    5     0      1.094    1.093    0.001     0.000     4.766
 N7 #10     H1 #12        54   36     0      1.025    1.022    0.003     0.006     6.529

      TOTAL BOND STRAIN ENERGY =     3.2306


 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
 -------------------------------------------------------------------------------------------------
 C8   C7 #1      C13    1    1    1    0     109.732    109.608      0.124      0.000      0.851
 C8   C7 #1      N7     1    1   54    0     105.898    106.424     -0.526      0.007      1.173
 C8   C7 #1      H7     1    1    5    0     112.669    110.549      2.120      0.062      0.636
 C13  C7 #1      N7     1    1   54    0     106.960    106.424      0.536      0.007      1.173
 C13  C7 #1      H7     1    1    5    0     112.756    110.549      2.207      0.067      0.636
 N7   C7 #1      H7    54    1    5    0     108.423    106.973      1.450      0.040      0.874
 C7   C8 #2      C9     1    1    1    0     109.887    109.608      0.279      0.001      0.851
 C7   C8 #2      H81    1    1    5    0     109.943    110.549     -0.606      0.005      0.636
 C7   C8 #2      H82    1    1    5    0     109.966    110.549     -0.583      0.005      0.636
 C9   C8 #2      H81    1    1    5    0     108.890    110.549     -1.659      0.039      0.636
 C9   C8 #2      H82    1    1    5    0     111.421    110.549      0.872      0.011      0.636
 H81  C8 #2      H82    5    1    5    0     106.673    108.836     -2.163      0.054      0.516
 C8   C9 #3      C10    1    1    1    0     108.661    109.608     -0.947      0.017      0.851
 C8   C9 #3      C14    1    1    1    0     111.969    109.608      2.361      0.102      0.851
 C8   C9 #3      H9     1    1    5    0     107.707    110.549     -2.842      0.115      0.636
 C10  C9 #3      C14    1    1    1    0     112.807    109.608      3.199      0.187      0.851
 C10  C9 #3      H9     1    1    5    0     108.293    110.549     -2.256      0.072      0.636
 C14  C9 #3      H9     1    1    5    0     107.212    110.549     -3.337      0.159      0.636
 C9   C10 #4     C11    1    1    3    0     106.320    107.517     -1.197      0.025      0.777
 C9   C10 #4     C12    1    1    3    0     107.539    107.517      0.022      0.000      0.777
 C9   C10 #4     H10    1    1    5    0     113.039    110.549      2.490      0.085      0.636
 C11  C10 #4     C12    3    1    3    0     106.927    111.746     -4.819      0.513      0.974
 C11  C10 #4     H10    3    1    5    0     111.396    108.385      3.011      0.126      0.650
 C12  C10 #4     H10    3    1    5    0     111.279    108.385      2.894      0.117      0.650
 C10  C11 #5     C15    1    3    1    0     125.113    118.016      7.097      1.208      1.151
 C10  C11 #5     N7     1    3   54    0     113.495    111.322      2.173      0.116      1.135
 C15  C11 #5     N7     1    3   54    0     121.391    111.322     10.069      2.345      1.135
 C10  C12 #6     C13    1    3    1    0     113.773    118.016     -4.243      0.468      1.151
 C10  C12 #6     O12    1    3    7    0     123.094    124.410     -1.316      0.036      0.938
 C13  C12 #6     O12    1    3    7    0     123.099    124.410     -1.311      0.036      0.938
 C7   C13 #7     C12    1    1    3    0     106.652    107.517     -0.865      0.013      0.777
 C7   C13 #7     H131   1    1    5    0     111.107    110.549      0.558      0.004      0.636
 C7   C13 #7     H132   1    1    5    0     111.153    110.549      0.604      0.005      0.636
 C12  C13 #7     H131   3    1    5    0     109.313    108.385      0.928      0.012      0.650
 C12  C13 #7     H132   3    1    5    0     108.560    108.385      0.175      0.000      0.650
 H131 C13 #7     H132   5    1    5    0     109.956    108.836      1.120      0.014      0.516
 C9   C14 #8     H141   1    1    5    0     110.434    110.549     -0.115      0.000      0.636
 C9   C14 #8     H142   1    1    5    0     110.649    110.549      0.100      0.000      0.636
 C9   C14 #8     H143   1    1    5    0     111.933    110.549      1.384      0.026      0.636
 H141 C14 #8     H142   5    1    5    0     107.872    108.836     -0.964      0.011      0.516
 H141 C14 #8     H143   5    1    5    0     107.715    108.836     -1.121      0.014      0.516
 H142 C14 #8     H143   5    1    5    0     108.090    108.836     -0.746      0.006      0.516
 C11  C15 #9     H151   3    1    5    0     109.095    108.385      0.710      0.007      0.650
 C11  C15 #9     H152   3    1    5    0     112.097    108.385      3.712      0.191      0.650
 C11  C15 #9     H153   3    1    5    0     109.086    108.385      0.701      0.007      0.650
 H151 C15 #9     H152   5    1    5    0     108.935    108.836      0.099      0.000      0.516
 H151 C15 #9     H153   5    1    5    0     108.648    108.836     -0.188      0.000      0.516
 H152 C15 #9     H153   5    1    5    0     108.919    108.836      0.083      0.000      0.516
 C7   N7 #10     C11    1   54    3    0     117.275    124.083     -6.808      0.753      0.707
 C7   N7 #10     H1     1   54   36    0     121.516    122.881     -1.365      0.012      0.294
 C11  N7 #10     H1     3   54   36    0     121.205    119.698      1.507      0.034      0.685

     TOTAL ANGLE STRAIN ENERGY =     7.1346


 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
 -------------------------------------------------------------------------------------------------
 C8   C7 #1      C13    1    1    1    0     109.732      0.124      0.037      0.002      0.206
 C13  C7 #1      C8     1    1    1    0     109.732      0.124      0.031      0.002      0.206
 C8   C7 #1      N7     1    1   54    0     105.898     -0.526      0.037     -0.015      0.300
 N7   C7 #1      C8    54    1    1    0     105.898     -0.526      0.042     -0.017      0.300
 C8   C7 #1      H7     1    1    5    0     112.669      2.120      0.037      0.045      0.227
 H7   C7 #1      C8     5    1    1    0     112.669      2.120      0.000      0.000      0.070
 C13  C7 #1      N7     1    1   54    0     106.960      0.536      0.031      0.012      0.300
 N7   C7 #1      C13   54    1    1    0     106.960      0.536      0.042      0.017      0.300
 C13  C7 #1      H7     1    1    5    0     112.756      2.207      0.031      0.038      0.227
 H7   C7 #1      C13    5    1    1    0     112.756      2.207      0.000      0.000      0.070
 N7   C7 #1      H7    54    1    5    0     108.423      1.450      0.042      0.053      0.343
 H7   C7 #1      N7     5    1   54    0     108.423      1.450      0.000      0.000      0.016
 C7   C8 #2      C9     1    1    1    0     109.887      0.279      0.037      0.005      0.206
 C9   C8 #2      C7     1    1    1    0     109.887      0.279      0.050      0.007      0.206
 C7   C8 #2      H81    1    1    5    0     109.943     -0.606      0.037     -0.013      0.227
 H81  C8 #2      C7     5    1    1    0     109.943     -0.606      0.005     -0.001      0.070
 C7   C8 #2      H82    1    1    5    0     109.966     -0.583      0.037     -0.012      0.227
 H82  C8 #2      C7     5    1    1    0     109.966     -0.583      0.004      0.000      0.070
 C9   C8 #2      H81    1    1    5    0     108.890     -1.659      0.050     -0.047      0.227
 H81  C8 #2      C9     5    1    1    0     108.890     -1.659      0.005     -0.001      0.070
 C9   C8 #2      H82    1    1    5    0     111.421      0.872      0.050      0.025      0.227
 H82  C8 #2      C9     5    1    1    0     111.421      0.872      0.004      0.001      0.070
 H81  C8 #2      H82    5    1    5    0     106.673     -2.163      0.005     -0.003      0.115
 H82  C8 #2      H81    5    1    5    0     106.673     -2.163      0.004     -0.002      0.115
 C8   C9 #3      C10    1    1    1    0     108.661     -0.947      0.050     -0.025      0.206
 C10  C9 #3      C8     1    1    1    0     108.661     -0.947      0.041     -0.020      0.206
 C8   C9 #3      C14    1    1    1    0     111.969      2.361      0.050      0.061      0.206
 C14  C9 #3      C8     1    1    1    0     111.969      2.361      0.019      0.023      0.206
 C8   C9 #3      H9     1    1    5    0     107.707     -2.842      0.050     -0.081      0.227
 H9   C9 #3      C8     5    1    1    0     107.707     -2.842      0.006     -0.003      0.070
 C10  C9 #3      C14    1    1    1    0     112.807      3.199      0.041      0.068      0.206
 C14  C9 #3      C10    1    1    1    0     112.807      3.199      0.019      0.031      0.206
 C10  C9 #3      H9     1    1    5    0     108.293     -2.256      0.041     -0.053      0.227
 H9   C9 #3      C10    5    1    1    0     108.293     -2.256      0.006     -0.002      0.070
 C14  C9 #3      H9     1    1    5    0     107.212     -3.337      0.019     -0.035      0.227
 H9   C9 #3      C14    5    1    1    0     107.212     -3.337      0.006     -0.004      0.070
 C9   C10 #4     C11    1    1    3    0     106.320     -1.197      0.041     -0.026      0.211
 C11  C10 #4     C9     3    1    1    0     106.320     -1.197      0.020     -0.005      0.092
 C9   C10 #4     C12    1    1    3    0     107.539      0.022      0.041      0.000      0.211
 C12  C10 #4     C9     3    1    1    0     107.539      0.022      0.034      0.000      0.092
 C9   C10 #4     H10    1    1    5    0     113.039      2.490      0.041      0.059      0.227
 H10  C10 #4     C9     5    1    1    0     113.039      2.490      0.000      0.000      0.070
 C11  C10 #4     C12    3    1    3    0     106.927     -4.819      0.020     -0.072      0.300
 C12  C10 #4     C11    3    1    3    0     106.927     -4.819      0.034     -0.123      0.300
 C11  C10 #4     H10    3    1    5    0     111.396      3.011      0.020      0.024      0.157
 H10  C10 #4     C11    5    1    3    0     111.396      3.011      0.000      0.000      0.115
 C12  C10 #4     H10    3    1    5    0     111.279      2.894      0.034      0.039      0.157
 H10  C10 #4     C12    5    1    3    0     111.279      2.894      0.000      0.000      0.115
 C10  C11 #5     C15    1    3    1    0     125.113      7.097      0.020      0.127      0.358
 C15  C11 #5     C10    1    3    1    0     125.113      7.097     -0.009     -0.058      0.358
 C10  C11 #5     N7     1    3   54    0     113.495      2.173      0.020      0.033      0.300
 N7   C11 #5     C10   54    3    1    0     113.495      2.173      0.007      0.012      0.300
 C15  C11 #5     N7     1    3   54    0     121.391     10.069     -0.009     -0.069      0.300
 N7   C11 #5     C15   54    3    1    0     121.391     10.069      0.007      0.055      0.300
 C10  C12 #6     C13    1    3    1    0     113.773     -4.243      0.034     -0.130      0.358
 C13  C12 #6     C10    1    3    1    0     113.773     -4.243      0.030     -0.113      0.358
 C10  C12 #6     O12    1    3    7    0     123.094     -1.316      0.034     -0.017      0.154
 O12  C12 #6     C10    7    3    1    0     123.094     -1.316      0.000      0.000      0.856
 C13  C12 #6     O12    1    3    7    0     123.099     -1.311      0.030     -0.015      0.154
 O12  C12 #6     C13    7    3    1    0     123.099     -1.311      0.000      0.000      0.856
 C7   C13 #7     C12    1    1    3    0     106.652     -0.865      0.031     -0.014      0.211
 C12  C13 #7     C7     3    1    1    0     106.652     -0.865      0.030     -0.006      0.092
 C7   C13 #7     H131   1    1    5    0     111.107      0.558      0.031      0.010      0.227
 H131 C13 #7     C7     5    1    1    0     111.107      0.558      0.001      0.000      0.070
 C7   C13 #7     H132   1    1    5    0     111.153      0.604      0.031      0.011      0.227
 H132 C13 #7     C7     5    1    1    0     111.153      0.604      0.002      0.000      0.070
 C12  C13 #7     H131   3    1    5    0     109.313      0.928      0.030      0.011      0.157
 H131 C13 #7     C12    5    1    3    0     109.313      0.928      0.001      0.000      0.115
 C12  C13 #7     H132   3    1    5    0     108.560      0.175      0.030      0.002      0.157
 H132 C13 #7     C12    5    1    3    0     108.560      0.175      0.002      0.000      0.115
 H131 C13 #7     H132   5    1    5    0     109.956      1.120      0.001      0.000      0.115
 H132 C13 #7     H131   5    1    5    0     109.956      1.120      0.002      0.001      0.115
 C9   C14 #8     H141   1    1    5    0     110.434     -0.115      0.019     -0.001      0.227
 H141 C14 #8     C9     5    1    1    0     110.434     -0.115      0.002      0.000      0.070
 C9   C14 #8     H142   1    1    5    0     110.649      0.100      0.019      0.001      0.227
 H142 C14 #8     C9     5    1    1    0     110.649      0.100      0.002      0.000      0.070
 C9   C14 #8     H143   1    1    5    0     111.933      1.384      0.019      0.015      0.227
 H143 C14 #8     C9     5    1    1    0     111.933      1.384      0.002      0.000      0.070
 H141 C14 #8     H142   5    1    5    0     107.872     -0.964      0.002     -0.001      0.115
 H142 C14 #8     H141   5    1    5    0     107.872     -0.964      0.002     -0.001      0.115
 H141 C14 #8     H143   5    1    5    0     107.715     -1.121      0.002     -0.001      0.115
 H143 C14 #8     H141   5    1    5    0     107.715     -1.121      0.002     -0.001      0.115
 H142 C14 #8     H143   5    1    5    0     108.090     -0.746      0.002      0.000      0.115
 H143 C14 #8     H142   5    1    5    0     108.090     -0.746      0.002      0.000      0.115
 C11  C15 #9     H151   3    1    5    0     109.095      0.710     -0.009     -0.003      0.157
 H151 C15 #9     C11    5    1    3    0     109.095      0.710      0.001      0.000      0.115
 C11  C15 #9     H152   3    1    5    0     112.097      3.712     -0.009     -0.013      0.157
 H152 C15 #9     C11    5    1    3    0     112.097      3.712      0.001      0.001      0.115
 C11  C15 #9     H153   3    1    5    0     109.086      0.701     -0.009     -0.003      0.157
 H153 C15 #9     C11    5    1    3    0     109.086      0.701      0.001      0.000      0.115
 H151 C15 #9     H152   5    1    5    0     108.935      0.099      0.001      0.000      0.115
 H152 C15 #9     H151   5    1    5    0     108.935      0.099      0.001      0.000      0.115
 H151 C15 #9     H153   5    1    5    0     108.648     -0.188      0.001      0.000      0.115
 H153 C15 #9     H151   5    1    5    0     108.648     -0.188      0.001      0.000      0.115
 H152 C15 #9     H153   5    1    5    0     108.919      0.083      0.001      0.000      0.115
 H153 C15 #9     H152   5    1    5    0     108.919      0.083      0.001      0.000      0.115
 C7   N7 #10     C11    1   54    3    0     117.275     -6.808      0.042     -0.139      0.192
 C11  N7 #10     C7     3   54    1    0     117.275     -6.808      0.007      0.006     -0.051
 C7   N7 #10     H1     1   54   36    0     121.516     -1.365      0.042     -0.035      0.240
 H1   N7 #10     C7    36   54    1    0     121.516     -1.365      0.003     -0.001      0.079
 C11  N7 #10     H1     3   54   36    0     121.205      1.507      0.007      0.000      0.005
 H1   N7 #10     C11   36   54    3    0     121.205      1.507      0.003      0.002      0.127

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.3825


 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
 --------------------------------------------------------------------------------
 C10  C11  C15  N7 #10         1  3  1 54         0.171       0.000      0.130
 C10  C11  N7   C15 #9         1  3 54  1        -0.153       0.000      0.130
 C15  C11  N7   C10 #4         1  3 54  1         0.164       0.000      0.130
 C10  C12  C13  O12 #11        1  3  1  7         1.735       0.010      0.146
 C10  C12  O12  C13 #7         1  3  7  1        -1.896       0.012      0.146
 C13  C12  O12  C10 #4         1  3  7  1         1.896       0.012      0.146
 C7   N7   C11  H1 #12         1 54  3 36        -0.601       0.000      0.016
 C7   N7   H1   C11 #5         1 54 36  3         0.626       0.000      0.016
 C11  N7   H1   C7 #1          3 54 36  1        -0.624       0.000      0.016

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0333


 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
 ------------------------------------------------------------------------------------------------------
 C7   C8 #2      C9 #3      C10       1   1   1   1     0       0.989     0.435   0.103   0.681   0.332
 C7   C8 #2      C9 #3      C14       1   1   1   1     0     126.258     0.787   0.103   0.681   0.332
 C7   C8 #2      C9 #3      H9        1   1   1   5     0    -116.114    -0.068   0.639  -0.630   0.264
 C7   C13 #7     C12 #6     C10       1   1   3   1     0       2.382     0.646   0.103   0.177   0.545
 C7   C13 #7     C12 #6     O12       1   1   3   7     0    -179.690     0.000   0.825   0.139   0.325
 C7   N7 #10     C11 #5     C10       1  54   3   1     0      -0.613     0.001   0.000   8.000   0.000
 C7   N7 #10     C11 #5     C15       1  54   3   1     0     179.566     0.000   0.000   8.000   0.000
 C8   C7 #1      C13 #7     C12       1   1   1   3     0      59.032    -0.065   0.066  -0.156   0.143
 C8   C7 #1      C13 #7     H131      1   1   1   5     0     -60.012     0.007   0.639  -0.630   0.264
 C8   C7 #1      C13 #7     H132      1   1   1   5     0     177.193     0.000   0.639  -0.630   0.264
 C8   C7 #1      N7 #10     C11       1   1  54   3     0     -57.785     0.000   0.000   0.000   0.000
 C8   C7 #1      N7 #10     H1        1   1  54  36     0     121.511     0.000   0.000   0.000   0.000
 C8   C9 #3      C10 #4     C11       1   1   1   3     0     -56.547    -0.056   0.066  -0.156   0.143
 C8   C9 #3      C10 #4     C12       1   1   1   3     0      57.702    -0.060   0.066  -0.156   0.143
 C8   C9 #3      C10 #4     H10       1   1   1   5     0    -179.068     0.000   0.639  -0.630   0.264
 C8   C9 #3      C14 #8     H141      1   1   1   5     0      61.054    -0.008   0.639  -0.630   0.264
 C8   C9 #3      C14 #8     H142      1   1   1   5     0    -179.580     0.000   0.639  -0.630   0.264
 C8   C9 #3      C14 #8     H143      1   1   1   5     0     -58.951     0.022   0.639  -0.630   0.264
 C9   C8 #2      C7 #1      C13       1   1   1   1     0     -61.699     0.605   0.103   0.681   0.332
 C9   C8 #2      C7 #1      N7        1   1   1  54     0      53.413     0.009   0.000   0.000   0.300
 C9   C8 #2      C7 #1      H7        1   1   1   5     0     171.777     0.002   0.639  -0.630   0.264
 C9   C10 #4     C11 #5     C15       1   1   3   1     0    -120.319     0.702   0.103   0.177   0.545
 C9   C10 #4     C11 #5     N7        1   1   3  54     0      59.868     0.299   0.000   0.400   0.300
 C9   C10 #4     C12 #6     C13       1   1   3   1     0     -61.695     0.214   0.103   0.177   0.545
 C9   C10 #4     C12 #6     O12       1   1   3   7     0     120.377     0.632   0.825   0.139   0.325
 C10  C9 #3      C8 #2      H81       1   1   1   5     0     121.463    -0.042   0.639  -0.630   0.264
 C10  C9 #3      C8 #2      H82       1   1   1   5     0    -121.151    -0.043   0.639  -0.630   0.264
 C10  C9 #3      C14 #8     H141      1   1   1   5     0    -175.996     0.001   0.639  -0.630   0.264
 C10  C9 #3      C14 #8     H142      1   1   1   5     0     -56.630     0.058   0.639  -0.630   0.264
 C10  C9 #3      C14 #8     H143      1   1   1   5     0      63.999    -0.046   0.639  -0.630   0.264
 C10  C11 #5     C15 #9     H151      1   3   1   5     0     -60.009     0.009  -0.073   0.085   0.531
 C10  C11 #5     C15 #9     H152      1   3   1   5     0     179.251     0.000  -0.073   0.085   0.531
 C10  C11 #5     C15 #9     H153      1   3   1   5     0      58.536     0.007  -0.073   0.085   0.531
 C10  C11 #5     N7 #10     H1        1   3  54  36     0    -179.910     0.000   0.000   8.000   0.000
 C10  C12 #6     C13 #7     H131      1   3   1   5     0     122.587     0.572  -0.073   0.085   0.531
 C10  C12 #6     C13 #7     H132      1   3   1   5     0    -117.469     0.576  -0.073   0.085   0.531
 C11  C10 #4     C9 #3      C14       3   1   1   1     0     178.677     0.000   0.066  -0.156   0.143
 C11  C10 #4     C9 #3      H9        3   1   1   5     0      60.180    -0.148  -0.256   0.058   0.000
 C11  C10 #4     C12 #6     C13       3   1   3   1     0      52.149     0.023   0.000   0.000   0.550
 C11  C10 #4     C12 #6     O12       3   1   3   7     0    -125.780     0.654   0.000   0.400   0.400
 C11  N7 #10     C7 #1      C13       3  54   1   1     0      59.208     0.000   0.000   0.000   0.000
 C11  N7 #10     C7 #1      H7        3  54   1   5     0    -178.933     0.000   0.000   0.000  -0.315
 C12  C10 #4     C9 #3      C14       3   1   1   1     0     -67.074    -0.082   0.066  -0.156   0.143
 C12  C10 #4     C9 #3      H9        3   1   1   5     0     174.429     0.000  -0.256   0.058   0.000
 C12  C10 #4     C11 #5     C15       3   1   3   1     0     125.014     0.541   0.000   0.000   0.550
 C12  C10 #4     C11 #5     N7        3   1   3  54     0     -54.799     0.273   0.000   0.400   0.300
 C12  C13 #7     C7 #1      N7        3   1   1  54     0     -55.401     0.004   0.000   0.000   0.300
 C12  C13 #7     C7 #1      H7        3   1   1   5     0    -174.494     0.000  -0.256   0.058   0.000
 C13  C7 #1      C8 #2      H81       1   1   1   5     0     178.466     0.000   0.639  -0.630   0.264
 C13  C7 #1      C8 #2      H82       1   1   1   5     0      61.301    -0.011   0.639  -0.630   0.264
 C13  C7 #1      N7 #10     H1        1   1  54  36     0    -121.497     0.000   0.000   0.000   0.000
 C13  C12 #6     C10 #4     H10       1   3   1   5     0     174.003     0.014  -0.073   0.085   0.531
 C14  C9 #3      C8 #2      H81       1   1   1   5     0    -113.268    -0.083   0.639  -0.630   0.264
 C14  C9 #3      C8 #2      H82       1   1   1   5     0       4.118     0.896   0.639  -0.630   0.264
 C14  C9 #3      C10 #4     H10       1   1   1   5     0      56.156     0.066   0.639  -0.630   0.264
 C15  C11 #5     C10 #4     H10       1   3   1   5     0       3.234     0.455  -0.073   0.085   0.531
 C15  C11 #5     N7 #10     H1        1   3  54  36     0       0.269     0.000   0.000   8.000   0.000
 N7   C7 #1      C8 #2      H81      54   1   1   5     0     -66.422     0.008   0.000   0.000   0.300
 N7   C7 #1      C8 #2      H82      54   1   1   5     0     176.413     0.003   0.000   0.000   0.300
 N7   C7 #1      C13 #7     H131     54   1   1   5     0    -174.445     0.006   0.000   0.000   0.300
 N7   C7 #1      C13 #7     H132     54   1   1   5     0      62.760     0.002   0.000   0.000   0.300
 N7   C11 #5     C10 #4     H10      54   3   1   5     0    -176.580     0.004   0.000   0.400   0.300
 N7   C11 #5     C15 #9     H151     54   3   1   5     0     119.791     0.601   0.000   0.400   0.300
 N7   C11 #5     C15 #9     H152     54   3   1   5     0      -0.950     0.300   0.000   0.400   0.300
 N7   C11 #5     C15 #9     H153     54   3   1   5     0    -121.665     0.589   0.000   0.400   0.300
 O12  C12 #6     C10 #4     H10       7   3   1   5     0      -3.926     0.956   0.659  -1.407   0.308
 O12  C12 #6     C13 #7     H131      7   3   1   5     0     -59.485    -0.547   0.659  -1.407   0.308
 O12  C12 #6     C13 #7     H132      7   3   1   5     0      60.459    -0.573   0.659  -1.407   0.308
 H1   N7 #10     C7 #1      H7       36  54   1   5     0       0.362     0.315   0.000   0.000   0.315
 H7   C7 #1      C8 #2      H81       5   1   1   5     0      51.942    -0.616   0.284  -1.386   0.314
 H7   C7 #1      C8 #2      H82       5   1   1   5     0     -65.223    -0.935   0.284  -1.386   0.314
 H7   C7 #1      C13 #7     H131      5   1   1   5     0      66.462    -0.957   0.284  -1.386   0.314
 H7   C7 #1      C13 #7     H132      5   1   1   5     0     -56.332    -0.736   0.284  -1.386   0.314
 H81  C8 #2      C9 #3      H9        5   1   1   5     0       4.361     0.586   0.284  -1.386   0.314
 H82  C8 #2      C9 #3      H9        5   1   1   5     0     121.747    -0.622   0.284  -1.386   0.314
 H9   C9 #3      C10 #4     H10       5   1   1   5     0     -62.340    -0.878   0.284  -1.386   0.314
 H9   C9 #3      C14 #8     H141      5   1   1   5     0     -56.870    -0.750   0.284  -1.386   0.314
 H9   C9 #3      C14 #8     H142      5   1   1   5     0      62.496    -0.881   0.284  -1.386   0.314
 H9   C9 #3      C14 #8     H143      5   1   1   5     0    -176.875    -0.002   0.284  -1.386   0.314

   TOTAL TORSION STRAIN ENERGY =     3.6680


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

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    13.696    22.977    48.807   -25.831    -9.179    -0.101

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C10 #4     C7 #1       2.579    4.672    6.739   -2.067    3.999  3.938  0.068 
 C11 #5     C8 #2       2.835    1.872    3.050   -1.177    0.000  3.961  0.068 
 C12 #6     C8 #2       2.879    1.563    2.630   -1.067    0.000  3.961  0.068 
 C13 #7     C9 #3       2.994    0.880    1.680   -0.801    0.000  3.938  0.068 
 C13 #7     C11 #5      2.866    1.651    2.749   -1.099    1.448  3.961  0.068 
 C14 #8     C7 #1       3.687   -0.053    0.155   -0.208    0.000  3.938  0.068 
 C14 #8     C11 #5      3.841   -0.066    0.100   -0.166    0.000  3.961  0.068 
 C14 #8     C12 #6      3.044    0.756    1.502   -0.747    0.000  3.961  0.068 
 C14 #8     C13 #7      3.724   -0.058    0.137   -0.195    0.000  3.938  0.068 
 C15 #9     C7 #1       3.785   -0.064    0.112   -0.176    1.371  3.938  0.068 
 C15 #9     C8 #2       4.211   -0.059    0.028   -0.087    0.000  3.938  0.068 
 C15 #9     C9 #3       3.653   -0.047    0.174   -0.221    0.000  3.938  0.068 
 C15 #9     C12 #6      3.678   -0.048    0.172   -0.220    1.826  3.961  0.068 
 C15 #9     C13 #7      4.247   -0.057    0.025   -0.083    0.288  3.938  0.068 
 N7 #10     C9 #3       2.810    2.705    4.174   -1.469    0.000  4.053  0.069 
 N7 #10     C12 #6      2.763    3.403    5.098   -1.695   -5.794  4.073  0.069 
 N7 #10     C14 #8      4.250   -0.064    0.037   -0.101    0.000  4.053  0.069 
 O12 #11    C7 #1       3.627   -0.064    0.101   -0.165  -13.363  3.747  0.067 
 O12 #11    C8 #2       4.014   -0.057    0.027   -0.085    0.000  3.747  0.067 
 O12 #11    C9 #3       3.440   -0.038    0.194   -0.232    0.000  3.747  0.067 
 O12 #11    C11 #5      3.436   -0.029    0.214   -0.243  -11.321  3.776  0.066 
 O12 #11    C14 #8      3.599   -0.062    0.111   -0.173    0.000  3.747  0.067 
 O12 #11    N7 #10      3.904   -0.064    0.061   -0.125    6.994  3.889  0.064 
 H1 #12     C8 #2       3.224   -0.033    0.041   -0.073    0.000  3.276  0.033 
 H1 #12     C10 #4      3.315   -0.033    0.028   -0.061    3.612  3.276  0.033 
 H1 #12     C13 #7      3.235   -0.033    0.039   -0.072    1.850  3.276  0.033 
 H1 #12     C15 #9      2.620    0.197    0.479   -0.282    2.276  3.276  0.033 
 H7 #13     C9 #3       3.510   -0.028    0.039   -0.066    0.000  3.599  0.028 
 H7 #13     C10 #4      3.666   -0.028    0.022   -0.050    0.000  3.599  0.028 
 H7 #13     C11 #5      3.272   -0.007    0.101   -0.109    0.000  3.633  0.027 
 H7 #13     C12 #6      3.437   -0.024    0.055   -0.079    0.000  3.633  0.027 
 H7 #13     H1 #12      2.391    0.026    0.142   -0.116    0.000  2.792  0.021 
 H81 #14    C10 #4      3.260   -0.010    0.096   -0.107    0.000  3.599  0.028 
 H81 #14    C11 #5      3.228    0.001    0.119   -0.119    0.000  3.633  0.027 
 H81 #14    C12 #6      3.879   -0.024    0.012   -0.036    0.000  3.633  0.027 
 H81 #14    C13 #7      3.478   -0.027    0.043   -0.070    0.000  3.599  0.028 
 H81 #14    C14 #8      3.228   -0.005    0.109   -0.114    0.000  3.599  0.028 
 H81 #14    N7 #10      2.720    0.640    1.064   -0.424    0.000  3.763  0.026 
 H81 #14    H7 #13      2.506    0.042    0.172   -0.130    0.000  2.970  0.022 
 H82 #15    C10 #4      3.282   -0.013    0.089   -0.102    0.000  3.599  0.028 
 H82 #15    C11 #5      3.840   -0.025    0.013   -0.038    0.000  3.633  0.027 
 H82 #15    C12 #6      3.285   -0.009    0.097   -0.106    0.000  3.633  0.027 
 H82 #15    C13 #7      2.770    0.306    0.612   -0.306    0.000  3.599  0.028 
 H82 #15    C14 #8      2.562    0.825    1.330   -0.505    0.000  3.599  0.028 
 H82 #15    N7 #10      3.400   -0.009    0.092   -0.101    0.000  3.763  0.026 
 H82 #15    H7 #13      2.586    0.013    0.119   -0.106    0.000  2.970  0.022 
 H9 #16     C7 #1       3.224   -0.005    0.111   -0.115    0.000  3.599  0.028 
 H9 #16     C11 #5      2.658    0.584    0.999   -0.414    0.000  3.633  0.027 
 H9 #16     C12 #6      3.431   -0.023    0.057   -0.080    0.000  3.633  0.027 
 H9 #16     C15 #9      3.523   -0.028    0.037   -0.065    0.000  3.599  0.028 
 H9 #16     N7 #10      3.136    0.069    0.238   -0.170    0.000  3.763  0.026 
 H9 #16     H81 #14     2.249    0.295    0.556   -0.261    0.000  2.970  0.022 
 H9 #16     H82 #15     2.919   -0.021    0.027   -0.048    0.000  2.970  0.022 
 H10 #17    C7 #1       3.670   -0.028    0.022   -0.049    0.000  3.599  0.028 
 H10 #17    C8 #2       3.505   -0.027    0.039   -0.067    0.000  3.599  0.028 
 H10 #17    C13 #7      3.497   -0.027    0.040   -0.068    0.000  3.599  0.028 
 H10 #17    C14 #8      2.831    0.221    0.487   -0.266    0.000  3.599  0.028 
 H10 #17    C15 #9      2.771    0.304    0.610   -0.306    0.000  3.599  0.028 
 H10 #17    N7 #10      3.271    0.017    0.146   -0.129    0.000  3.763  0.026 
 H10 #17    O12 #11     2.591    0.266    0.600   -0.334    0.000  3.280  0.036 
 H10 #17    H9 #16      2.553    0.023    0.139   -0.115    0.000  2.970  0.022 
 H131 #18   C8 #2       2.774    0.300    0.603   -0.303    0.000  3.599  0.028 
 H131 #18   C9 #3       3.385   -0.023    0.061   -0.084    0.000  3.599  0.028 
 H131 #18   C10 #4      3.288   -0.014    0.087   -0.101    0.000  3.599  0.028 
 H131 #18   C11 #5      3.858   -0.024    0.013   -0.037    0.000  3.633  0.027 
 H131 #18   C14 #8      3.728   -0.027    0.018   -0.045    0.000  3.599  0.028 
 H131 #18   N7 #10      3.414   -0.010    0.088   -0.098    0.000  3.763  0.026 
 H131 #18   O12 #11     2.747    0.085    0.314   -0.229    0.000  3.280  0.036 
 H131 #18   H7 #13      2.605    0.008    0.109   -0.101    0.000  2.970  0.022 
 H131 #18   H82 #15     2.572    0.017    0.127   -0.110    0.000  2.970  0.022 
 H132 #19   C8 #2       3.486   -0.027    0.042   -0.069    0.000  3.599  0.028 
 H132 #19   C10 #4      3.247   -0.008    0.101   -0.110    0.000  3.599  0.028 
 H132 #19   C11 #5      3.228    0.001    0.119   -0.119    0.000  3.633  0.027 
 H132 #19   N7 #10      2.719    0.641    1.065   -0.424    0.000  3.763  0.026 
 H132 #19   O12 #11     2.742    0.089    0.321   -0.232    0.000  3.280  0.036 
 H132 #19   H7 #13      2.544    0.026    0.144   -0.118    0.000  2.970  0.022 
 H141 #20   C8 #2       2.813    0.243    0.520   -0.277    0.000  3.599  0.028 
 H141 #20   C10 #4      3.509   -0.028    0.039   -0.066    0.000  3.599  0.028 
 H141 #20   H82 #15     2.592    0.011    0.116   -0.105    0.000  2.970  0.022 
 H141 #20   H9 #16      2.443    0.076    0.229   -0.153    0.000  2.970  0.022 
 H142 #21   C8 #2       3.511   -0.028    0.038   -0.066    0.000  3.599  0.028 
 H142 #21   C10 #4      2.792    0.272    0.564   -0.291    0.000  3.599  0.028 
 H142 #21   C12 #6      3.435   -0.023    0.056   -0.079    0.000  3.633  0.027 
 H142 #21   H9 #16      2.483    0.052    0.190   -0.138    0.000  2.970  0.022 
 H142 #21   H10 #17     2.618    0.005    0.103   -0.098    0.000  2.970  0.022 
 H143 #22   C7 #1       3.689   -0.027    0.020   -0.048    0.000  3.599  0.028 
 H143 #22   C8 #2       2.819    0.235    0.509   -0.274    0.000  3.599  0.028 
 H143 #22   C10 #4      2.869    0.177    0.422   -0.244    0.000  3.599  0.028 
 H143 #22   C12 #6      2.763    0.355    0.679   -0.324    0.000  3.633  0.027 
 H143 #22   C13 #7      3.343   -0.020    0.071   -0.091    0.000  3.599  0.028 
 H143 #22   O12 #11     3.113   -0.032    0.070   -0.102    0.000  3.280  0.036 
 H143 #22   H82 #15     2.531    0.031    0.153   -0.122    0.000  2.970  0.022 
 H143 #22   H9 #16      3.062   -0.021    0.015   -0.035    0.000  2.970  0.022 
 H143 #22   H131 #18    3.092   -0.020    0.013   -0.033    0.000  2.970  0.022 
 H151 #23   C10 #4      2.944    0.111    0.318   -0.207    0.000  3.599  0.028 
 H151 #23   C12 #6      3.713   -0.027    0.021   -0.048    0.000  3.633  0.027 
 H151 #23   N7 #10      3.116    0.079    0.256   -0.177    0.000  3.763  0.026 
 H151 #23   H10 #17     2.794   -0.018    0.047   -0.064    0.000  2.970  0.022 
 H152 #24   C10 #4      3.564   -0.028    0.032   -0.060    0.000  3.599  0.028 
 H152 #24   N7 #10      2.566    1.207    1.820   -0.613    0.000  3.763  0.026 
 H152 #24   H1 #12      2.318    0.061    0.203   -0.142    0.000  2.792  0.021 
 H153 #25   C9 #3       3.650   -0.028    0.023   -0.051    0.000  3.599  0.028 
 H153 #25   C10 #4      2.934    0.118    0.330   -0.212    0.000  3.599  0.028 
 H153 #25   N7 #10      3.126    0.073    0.247   -0.173    0.000  3.763  0.026 
 H153 #25   H10 #17     2.813   -0.019    0.043   -0.062    0.000  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


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

 New Subject Molecule:
                                                                       9832115511

 
 
 New Structure Name/Conformational Index: CIKSEU10

 RING  1 HAS   3 SUBRINGS
      PI PAIR ON SP2-N          13
 SUBRING  1 has  6 PI electrons
      PI PAIR ON SP2-N          13
 SUBRING  2 has  6 PI electrons
      PI PAIR ON SP2-N          13
 SUBRING  3 has  6 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>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 N1 #1         9    C2 #2         3    N3 #3         9    C3 #4         3
 C4 #5         2    C5 #6         2    N6 #7         9    C6 #8         3
 C7 #9         2    C8 #10        2    C9 #11        2    C91 #12       2
 N9 #13       40    C10 #14       4    N11 #15      42    H8 #16        5
 H6 #17        5    H5 #18        5    H4 #19        5    H2 #20        5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 N1 #1       N=C    C2 #2       C=N    N3 #3       N=C    C3 #4       C=N 
 C4 #5       C=C    C5 #6       C=C    N6 #7       N=C    C6 #8       C=N 
 C7 #9       C=C    C8 #10      C=C    C9 #11      C=C    C91 #12     C=C 
 N9 #13      NC=N   C10 #14     CSP    N11 #15     NSP    H8 #16      HC  
 H6 #17      HC     H5 #18      HC     H4 #19      HC     H2 #20      HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 N1 #1     -0.621    C2 #2      0.601    N3 #3     -0.661    C3 #4      0.486
 C4 #5      0.079    C5 #6      0.021    N6 #7     -0.621    C6 #8      0.486
 C7 #9     -0.136    C8 #10    -0.150    C9 #11    -0.150    C91 #12    0.271
 N9 #13    -0.200    C10 #14    0.492    N11 #15   -0.557    H8 #16     0.150
 H6 #17     0.150    H5 #18     0.150    H4 #19     0.150    H2 #20     0.060
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 N1 #1      0.000    C2 #2      0.000    N3 #3      0.000    C3 #4      0.000
 C4 #5      0.000    C5 #6      0.000    N6 #7      0.000    C6 #8      0.000
 C7 #9      0.000    C8 #10     0.000    C9 #11     0.000    C91 #12    0.000
 N9 #13     0.000    C10 #14    0.000    N11 #15    0.000    H8 #16     0.000
 H6 #17     0.000    H5 #18     0.000    H4 #19     0.000    H2 #20     0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)    -38.93481
 
 Bond Stretching          2.21326
 Angle Bending           12.27937
 Out-of-Plane Bending     0.00000
 Stretch-Bend            -1.10363
 Bond Torsion
     Rotatable Bonds      0.00000
     Ring Bonds          -0.19500
     Total Torsion       -0.19500
 Nonbonded
     vdW Repulsion       53.94074
     vdW Attraction     -24.81342
     Net vdW             29.12732
 Electrostatic          -81.25612
 
     RMS gradient =  1.83E-02 Kcal/A
 OPTIMOL>  # anal
 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          9    3     0      1.299    1.290    0.009     0.059    10.077
 N1 #1      C91 #12        9    2     1      1.373    1.360    0.013     0.071     6.385
 C2 #2      N3 #3          3    9     1      1.377    1.364    0.013     0.074     6.273
 C2 #2      H2 #20         3    5     0      1.104    1.101    0.003     0.002     4.650
 N3 #3      C3 #4          9    3     0      1.304    1.290    0.014     0.141    10.077
 C3 #4      C4 #5          3    2     1      1.491    1.468    0.023     0.167     4.565
 C3 #4      N9 #13         3   40     0      1.378    1.370    0.008     0.031     6.110
 C4 #5      C5 #6          2    2     0      1.346    1.333    0.013     0.121     9.505
 C4 #5      C10 #14        2    4     1      1.416    1.415    0.001     0.000     5.657
 C5 #6      N6 #7          2    9     1      1.384    1.360    0.024     0.257     6.385
 C5 #6      H8 #16         2    5     0      1.090    1.083    0.007     0.018     5.170
 N6 #7      C6 #8          9    3     0      1.311    1.290    0.021     0.309    10.077
 C6 #8      C7 #9          3    2     1      1.493    1.468    0.025     0.197     4.565
 C6 #8      N9 #13         3   40     0      1.390    1.370    0.020     0.173     6.110
 C7 #9      C8 #10         2    2     0      1.342    1.333    0.009     0.055     9.505
 C7 #9      H6 #17         2    5     0      1.081    1.083   -0.002     0.001     5.170
 C8 #10     C9 #11         2    2     1      1.452    1.430    0.022     0.176     5.310
 C8 #10     H5 #18         2    5     0      1.086    1.083    0.003     0.003     5.170
 C9 #11     C91 #12        2    2     0      1.350    1.333    0.017     0.189     9.505
 C9 #11     H4 #19         2    5     0      1.086    1.083    0.003     0.003     5.170
 C91 #12    N9 #13         2   40     0      1.390    1.370    0.020     0.164     6.110
 C10 #14    N11 #15        4   42     0      1.161    1.160    0.001     0.001    16.582

      TOTAL BOND STRAIN ENERGY =     2.2133


 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      C91    3    9    2    1     115.490    109.856      5.634      0.830      1.242
 N1   C2 #2      N3     9    3    9    1     126.441    120.094      6.347      0.945      1.119
 N1   C2 #2      H2     9    3    5    0     117.802    119.491     -1.689      0.039      0.623
 N3   C2 #2      H2     9    3    5    1     115.756    117.168     -1.412      0.028      0.638
 C2   N3 #3      C3     3    9    3    1     116.569    111.488      5.081      0.657      1.204
 N3   C3 #4      C4     9    3    2    1     120.554    122.253     -1.699      0.053      0.831
 N3   C3 #4      N9     9    3   40    0     122.918    128.078     -5.160      0.510      0.844
 C4   C3 #4      N9     2    3   40    1     116.528    123.437     -6.909      0.998      0.910
 C3   C4 #5      C5     3    2    2    1     115.189    111.297      3.892      0.176      0.545
 C3   C4 #5      C10    3    2    4    2     122.037    119.739      2.298      0.100      0.878
 C5   C4 #5      C10    2    2    4    1     122.774    121.053      1.721      0.058      0.902
 C4   C5 #6      N6     2    2    9    1     127.147    123.536      3.611      0.267      0.960
 C4   C5 #6      H8     2    2    5    0     119.213    121.004     -1.791      0.038      0.535
 N6   C5 #6      H8     9    2    5    1     113.640    117.000     -3.360      0.163      0.643
 C5   N6 #7      C6     2    9    3    1     116.541    109.856      6.685      1.160      1.242
 N6   C6 #8      C7     9    3    2    1     117.812    122.253     -4.441      0.371      0.831
 N6   C6 #8      N9     9    3   40    0     122.620    128.078     -5.458      0.572      0.844
 C7   C6 #8      N9     2    3   40    1     119.569    123.437     -3.868      0.307      0.910
 C6   C7 #9      C8     3    2    2    1     116.662    111.297      5.365      0.331      0.545
 C6   C7 #9      H6     3    2    5    1     119.043    117.291      1.752      0.032      0.487
 C8   C7 #9      H6     2    2    5    0     124.295    121.004      3.291      0.124      0.535
 C7   C8 #10     C9     2    2    2    1     121.768    121.550      0.218      0.001      0.747
 C7   C8 #10     H5     2    2    5    0     120.628    121.004     -0.376      0.002      0.535
 C9   C8 #10     H5     2    2    5    1     117.604    118.442     -0.838      0.007      0.463
 C8   C9 #11     C91    2    2    2    1     121.127    121.550     -0.423      0.003      0.747
 C8   C9 #11     H4     2    2    5    1     118.227    118.442     -0.215      0.000      0.463
 C91  C9 #11     H4     2    2    5    0     120.646    121.004     -0.358      0.002      0.535
 N1   C91 #12    C9     9    2    2    1     118.569    123.536     -4.967      0.537      0.960
 N1   C91 #12    N9     9    2   40    1     122.101    130.521     -8.420      1.517      0.922
 C9   C91 #12    N9     2    2   40    0     119.330    126.830     -7.500      1.003      0.773
 C3   N9 #13     C6     3   40    3    0     121.975    128.240     -6.265      0.793      0.883
 C3   N9 #13     C91    3   40    2    0     116.481    121.660     -5.179      0.598      0.981
 C6   N9 #13     C91    3   40    2    0     121.544    121.660     -0.116      0.000      0.981
 C4   C10 #14    N11    2    4   42    1     177.686    180.000     -2.314      0.056      0.474

     TOTAL ANGLE STRAIN ENERGY =    12.2794


 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      C91    3    9    2    1     115.490      5.634      0.009      0.039      0.300
 C91  N1 #1      C2     2    9    3    1     115.490      5.634      0.013      0.053      0.300
 N1   C2 #2      N3     9    3    9    1     126.441      6.347      0.009      0.044      0.300
 N3   C2 #2      N1     9    3    9    1     126.441      6.347      0.013      0.062      0.300
 N1   C2 #2      H2     9    3    5    0     117.802     -1.689      0.009     -0.026      0.669
 H2   C2 #2      N1     5    3    9    0     117.802     -1.689      0.003      0.000      0.037
 N3   C2 #2      H2     9    3    5    2     115.756     -1.412      0.013     -0.014      0.300
 H2   C2 #2      N3     5    3    9    2     115.756     -1.412      0.003     -0.001      0.100
 C2   N3 #3      C3     3    9    3    1     116.569      5.081      0.013      0.050      0.300
 C3   N3 #3      C2     3    9    3    1     116.569      5.081      0.014      0.054      0.300
 N3   C3 #4      C4     9    3    2    1     120.554     -1.699      0.014     -0.037      0.610
 C4   C3 #4      N3     2    3    9    1     120.554     -1.699      0.023     -0.022      0.227
 N3   C3 #4      N9     9    3   40    0     122.918     -5.160      0.014     -0.125      0.680
 N9   C3 #4      N3    40    3    9    0     122.918     -5.160      0.008     -0.029      0.260
 C4   C3 #4      N9     2    3   40    1     116.528     -6.909      0.023     -0.120      0.300
 N9   C3 #4      C4    40    3    2    1     116.528     -6.909      0.008     -0.044      0.300
 C3   C4 #5      C5     3    2    2    2     115.189      3.892      0.023      0.025      0.112
 C5   C4 #5      C3     2    2    3    2     115.189      3.892      0.013      0.020      0.155
 C3   C4 #5      C10    3    2    4    3     122.037      2.298      0.023      0.040      0.300
 C10  C4 #5      C3     4    2    3    3     122.037      2.298      0.001      0.001      0.300
 C5   C4 #5      C10    2    2    4    2     122.774      1.721      0.013      0.017      0.300
 C10  C4 #5      C5     4    2    2    2     122.774      1.721      0.001      0.001      0.300
 C4   C5 #6      N6     2    2    9    2     127.147      3.611      0.013      0.037      0.300
 N6   C5 #6      C4     9    2    2    2     127.147      3.611      0.024      0.066      0.300
 C4   C5 #6      H8     2    2    5    0     119.213     -1.791      0.013     -0.013      0.207
 H8   C5 #6      C4     5    2    2    0     119.213     -1.791      0.007     -0.005      0.157
 N6   C5 #6      H8     9    2    5    2     113.640     -3.360      0.024     -0.061      0.300
 H8   C5 #6      N6     5    2    9    2     113.640     -3.360      0.007     -0.006      0.100
 C5   N6 #7      C6     2    9    3    1     116.541      6.685      0.024      0.122      0.300
 C6   N6 #7      C5     3    9    2    1     116.541      6.685      0.021      0.106      0.300
 N6   C6 #8      C7     9    3    2    1     117.812     -4.441      0.021     -0.143      0.610
 C7   C6 #8      N6     2    3    9    1     117.812     -4.441      0.025     -0.064      0.227
 N6   C6 #8      N9     9    3   40    0     122.620     -5.458      0.021     -0.196      0.680
 N9   C6 #8      N6    40    3    9    0     122.620     -5.458      0.020     -0.072      0.260
 C7   C6 #8      N9     2    3   40    1     119.569     -3.868      0.025     -0.073      0.300
 N9   C6 #8      C7    40    3    2    1     119.569     -3.868      0.020     -0.059      0.300
 C6   C7 #9      C8     3    2    2    2     116.662      5.365      0.025      0.038      0.112
 C8   C7 #9      C6     2    2    3    2     116.662      5.365      0.009      0.019      0.155
 C6   C7 #9      H6     3    2    5    1     119.043      1.752      0.025      0.029      0.264
 H6   C7 #9      C6     5    2    3    1     119.043      1.752     -0.002     -0.001      0.156
 C8   C7 #9      H6     2    2    5    0     124.295      3.291      0.009      0.015      0.207
 H6   C7 #9      C8     5    2    2    0     124.295      3.291     -0.002     -0.002      0.157
 C7   C8 #10     C9     2    2    2    1     121.768      0.218      0.009      0.001      0.219
 C9   C8 #10     C7     2    2    2    1     121.768      0.218      0.022      0.003      0.250
 C7   C8 #10     H5     2    2    5    0     120.628     -0.376      0.009     -0.002      0.207
 H5   C8 #10     C7     5    2    2    0     120.628     -0.376      0.003      0.000      0.157
 C9   C8 #10     H5     2    2    5    1     117.604     -0.838      0.022     -0.012      0.267
 H5   C8 #10     C9     5    2    2    1     117.604     -0.838      0.003     -0.001      0.159
 C8   C9 #11     C91    2    2    2    1     121.127     -0.423      0.022     -0.006      0.250
 C91  C9 #11     C8     2    2    2    1     121.127     -0.423      0.017     -0.004      0.219
 C8   C9 #11     H4     2    2    5    1     118.227     -0.215      0.022     -0.003      0.267
 H4   C9 #11     C8     5    2    2    1     118.227     -0.215      0.003      0.000      0.159
 C91  C9 #11     H4     2    2    5    0     120.646     -0.358      0.017     -0.003      0.207
 H4   C9 #11     C91    5    2    2    0     120.646     -0.358      0.003      0.000      0.157
 N1   C91 #12    C9     9    2    2    2     118.569     -4.967      0.013     -0.047      0.300
 C9   C91 #12    N1     2    2    9    2     118.569     -4.967      0.017     -0.063      0.300
 N1   C91 #12    N9     9    2   40    1     122.101     -8.420      0.013     -0.080      0.300
 N9   C91 #12    N1    40    2    9    1     122.101     -8.420      0.020     -0.125      0.300
 C9   C91 #12    N9     2    2   40    0     119.330     -7.500      0.017     -0.092      0.289
 N9   C91 #12    C9    40    2    2    0     119.330     -7.500      0.020     -0.145      0.390
 C3   N9 #13     C6     3   40    3    0     121.975     -6.265      0.008     -0.040      0.300
 C6   N9 #13     C3     3   40    3    0     121.975     -6.265      0.020     -0.095      0.300
 C3   N9 #13     C91    3   40    2    0     116.481     -5.179      0.008     -0.033      0.300
 C91  N9 #13     C3     2   40    3    0     116.481     -5.179      0.020     -0.077      0.300
 C6   N9 #13     C91    3   40    2    0     121.544     -0.116      0.020     -0.002      0.300
 C91  N9 #13     C6     2   40    3    0     121.544     -0.116      0.020     -0.002      0.300

     TOTAL STRETCH-BEND STRAIN ENERGY =    -1.1036


 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   N3   H2 #20         9  3  9  5         0.000       0.000      0.130
 N1   C2   H2   N3 #3          9  3  5  9         0.000       0.000      0.130
 N3   C2   H2   N1 #1          9  3  5  9         0.000       0.000      0.130
 N3   C3   C4   N9 #13         9  3  2 40         0.000       0.000      0.130
 N3   C3   N9   C4 #5          9  3 40  2         0.000       0.000      0.130
 C4   C3   N9   N3 #3          2  3 40  9         0.000       0.000      0.130
 C3   C4   C5   C10 #14        3  2  2  4         0.000       0.000      0.020
 C3   C4   C10  C5 #6          3  2  4  2         0.000       0.000      0.020
 C5   C4   C10  C3 #4          2  2  4  3         0.000       0.000      0.020
 C4   C5   N6   H8 #16         2  2  9  5         0.000       0.000      0.020
 C4   C5   H8   N6 #7          2  2  5  9         0.000       0.000      0.020
 N6   C5   H8   C4 #5          9  2  5  2         0.000       0.000      0.020
 N6   C6   C7   N9 #13         9  3  2 40         0.000       0.000      0.130
 N6   C6   N9   C7 #9          9  3 40  2         0.000       0.000      0.130
 C7   C6   N9   N6 #7          2  3 40  9         0.000       0.000      0.130
 C6   C7   C8   H6 #17         3  2  2  5         0.000       0.000      0.012
 C6   C7   H6   C8 #10         3  2  5  2         0.000       0.000      0.012
 C8   C7   H6   C6 #8          2  2  5  3         0.000       0.000      0.012
 C7   C8   C9   H5 #18         2  2  2  5         0.000       0.000      0.013
 C7   C8   H5   C9 #11         2  2  5  2         0.000       0.000      0.013
 C9   C8   H5   C7 #9          2  2  5  2         0.000       0.000      0.013
 C8   C9   C91  H4 #19         2  2  2  5         0.000       0.000      0.013
 C8   C9   H4   C91 #12        2  2  5  2         0.000       0.000      0.013
 C91  C9   H4   C8 #10         2  2  5  2         0.000       0.000      0.013
 N1   C91  C9   N9 #13         9  2  2 40         0.000       0.000      0.020
 N1   C91  N9   C9 #11         9  2 40  2         0.000       0.000      0.020
 C9   C91  N9   N1 #1          2  2 40  9         0.000       0.000      0.020
 C3   N9   C6   C91 #12        3 40  3  2         0.000       0.000     -0.005
 C3   N9   C91  C6 #8          3 40  2  3         0.000       0.000     -0.005
 C6   N9   C91  C3 #4          3 40  2  3         0.000       0.000     -0.005

     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
 ------------------------------------------------------------------------------------------------------
 N1   C2 #2      N3 #3      C3        9   3   9   3     1      -0.001     0.000   0.000   1.800   0.000
 N1   C91 #12    C9 #11     C8        9   2   2   2     0    -179.998     0.000   0.000  12.000   0.000
 N1   C91 #12    C9 #11     H4        9   2   2   5     0       0.005     0.000   0.000  12.000   0.000
 N1   C91 #12    N9 #13     C3        9   2  40   3     2      -0.005     0.000   0.000   3.600   0.000
 N1   C91 #12    N9 #13     C6        9   2  40   3     2     179.999     0.000   0.000   3.600   0.000
 C2   N1 #1      C91 #12    C9        3   9   2   2     1     179.998     0.000   0.000   1.800   0.000
 C2   N1 #1      C91 #12    N9        3   9   2  40     1       0.003     0.000   0.000   1.800   0.000
 C2   N3 #3      C3 #4      C4        3   9   3   2     0     179.998     0.000   0.000  16.000   0.000
 C2   N3 #3      C3 #4      N9        3   9   3  40     0      -0.002     0.000   0.000  16.000   0.000
 N3   C2 #2      N1 #1      C91       9   3   9   2     0       0.000     0.000   0.000  16.000   0.000
 N3   C3 #4      C4 #5      C5        9   3   2   2     1     180.000     0.000   0.296   1.514   0.481
 N3   C3 #4      C4 #5      C10       9   3   2   4     1       0.002     0.000   0.000   2.500   0.000
 N3   C3 #4      N9 #13     C6        9   3  40   3     0    -179.999     0.000   0.000   3.900   0.000
 N3   C3 #4      N9 #13     C91       9   3  40   2     0       0.004     0.000   0.000   3.900   0.000
 C3   N3 #3      C2 #2      H2        3   9   3   5     1    -179.997     0.000   0.000   1.800   0.000
 C3   C4 #5      C5 #6      N6        3   2   2   9     0       0.000     0.000   0.000  12.000   0.000
 C3   C4 #5      C5 #6      H8        3   2   2   5     0    -179.994     0.000   0.000  12.000   0.000
 C3   N9 #13     C6 #8      N6        3  40   3   9     0      -0.002     0.000   0.000   3.900   0.000
 C3   N9 #13     C6 #8      C7        3  40   3   2     2    -179.998     0.000   0.000   3.600   0.000
 C3   N9 #13     C91 #12    C9        3  40   2   2     0    -180.000     0.000   0.000   3.700   0.000
 C4   C3 #4      N9 #13     C6        2   3  40   3     2       0.001     0.000   0.000   3.600   0.000
 C4   C3 #4      N9 #13     C91       2   3  40   2     2    -179.996     0.000   0.000   3.600   0.000
 C4   C5 #6      N6 #7      C6        2   2   9   3     1      -0.001     0.000   0.000   1.800   0.000
 C5   C4 #5      C3 #4      N9        2   2   3  40     1       0.000     0.000   0.000   2.500   0.000
 C5   N6 #7      C6 #8      C7        2   9   3   2     0     179.998     0.000   0.000  16.000   0.000
 C5   N6 #7      C6 #8      N9        2   9   3  40     0       0.002     0.000   0.000  16.000   0.000
 N6   C5 #6      C4 #5      C10       9   2   2   4     0     179.999     0.000   0.000  12.000   0.000
 N6   C6 #8      C7 #9      C8        9   3   2   2     1    -179.998     0.000   0.296   1.514   0.481
 N6   C6 #8      C7 #9      H6        9   3   2   5     1       0.004    -0.760  -0.290   1.519  -0.470
 N6   C6 #8      N9 #13     C91       9   3  40   2     0     179.995     0.000   0.000   3.900   0.000
 C6   N6 #7      C5 #6      H8        3   9   2   5     1     179.993     0.000   0.000   1.800   0.000
 C6   C7 #9      C8 #10     C9        3   2   2   2     0       0.003     0.000   0.000  12.000   0.000
 C6   C7 #9      C8 #10     H5        3   2   2   5     0     180.000     0.000   0.000  12.000   0.000
 C6   N9 #13     C91 #12    C9        3  40   2   2     0       0.004     0.000   0.000   3.700   0.000
 C7   C6 #8      N9 #13     C91       2   3  40   2     2      -0.001     0.000   0.000   3.600   0.000
 C7   C8 #10     C9 #11     C91       2   2   2   2     1       0.000     0.971   0.094   1.621   0.877
 C7   C8 #10     C9 #11     H4        2   2   2   5     1     179.997     0.000   0.317   1.421  -0.870
 C8   C7 #9      C6 #8      N9        2   2   3  40     1      -0.002     0.000   0.000   2.500   0.000
 C8   C9 #11     C91 #12    N9        2   2   2  40     0      -0.003     0.000   0.000  12.000   0.000
 C9   C8 #10     C7 #9      H6        2   2   2   5     0    -180.000     0.000   0.000  12.000   0.000
 C91  N1 #1      C2 #2      H2        2   9   3   5     0     179.996     0.000   0.000  16.000   0.000
 C91  C9 #11     C8 #10     H5        2   2   2   5     1    -179.997     0.000   0.317   1.421  -0.870
 N9   C3 #4      C4 #5      C10      40   3   2   4     1    -179.998     0.000   0.000   2.500   0.000
 N9   C6 #8      C7 #9      H6       40   3   2   5     1    -180.000     0.000   0.000   2.500   0.000
 N9   C91 #12    C9 #11     H4       40   2   2   5     0    -180.000     0.000   0.000  12.000   0.000
 C10  C4 #5      C5 #6      H8        4   2   2   5     0       0.004     0.000   0.000  12.000   0.000
 H6   C7 #9      C8 #10     H5        5   2   2   5     0      -0.003     0.000   0.000  12.000   0.000
 H5   C8 #10     C9 #11     H4        5   2   2   5     1       0.000    -0.406  -0.406   1.767   0.000

   TOTAL TORSION STRAIN ENERGY =    -0.1950


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

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
   -52.129    29.127    53.941   -24.813   -81.256     0.000

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C3 #4      N1 #1       2.735    2.342    3.690   -1.348  -26.970  3.892  0.069 
 C4 #5      N1 #1       4.225   -0.061    0.034   -0.095   -3.830  4.015  0.066 
 C4 #5      C2 #2       3.674   -0.013    0.258   -0.271    3.191  4.095  0.067 
 C5 #6      C2 #2       4.675   -0.044    0.012   -0.056    0.887  4.095  0.067 
 C5 #6      N3 #3       3.594   -0.010    0.263   -0.273   -0.949  4.015  0.066 
 N6 #7      N3 #3       4.132   -0.058    0.023   -0.082   32.596  3.789  0.072 
 N6 #7      C3 #4       2.828    1.599    2.688   -1.089  -26.099  3.892  0.069 
 C6 #8      N1 #1       3.690   -0.060    0.136   -0.196  -20.084  3.892  0.069 
 C6 #8      C2 #2       4.060   -0.067    0.053   -0.120   23.578  3.984  0.068 
 C6 #8      N3 #3       3.625   -0.051    0.169   -0.219  -21.751  3.892  0.069 
 C6 #8      C4 #5       2.785    3.201    4.810   -1.609    3.387  4.095  0.067 
 C7 #9      N1 #1       4.228   -0.061    0.034   -0.095    6.537  4.015  0.066 
 C7 #9      C3 #4       3.775   -0.042    0.186   -0.227   -4.287  4.095  0.067 
 C7 #9      C4 #5       4.278   -0.067    0.052   -0.119   -0.826  4.193  0.068 
 C7 #9      C5 #6       3.667    0.031    0.356   -0.325   -0.191  4.193  0.068 
 C8 #10     N1 #1       3.687   -0.038    0.193   -0.231    6.208  4.015  0.066 
 C8 #10     C2 #2       4.700   -0.043    0.011   -0.054   -6.302  4.095  0.067 
 C8 #10     C3 #4       4.159   -0.066    0.055   -0.121   -5.747  4.095  0.067 
 C8 #10     C5 #6       4.707   -0.048    0.015   -0.063   -0.220  4.193  0.068 
 C8 #10     N6 #7       3.591   -0.008    0.267   -0.275    6.372  4.015  0.066 
 C9 #11     C2 #2       3.493    0.093    0.470   -0.376   -6.337  4.095  0.067 
 C9 #11     N3 #3       4.061   -0.066    0.057   -0.123    8.009  4.015  0.066 
 C9 #11     C3 #4       3.594    0.023    0.336   -0.313   -4.978  4.095  0.067 
 C9 #11     C4 #5       4.806   -0.044    0.011   -0.055   -0.814  4.193  0.068 
 C9 #11     N6 #7       4.089   -0.065    0.052   -0.118    7.473  4.015  0.066 
 C9 #11     C6 #8       2.778    3.280    4.914   -1.634   -6.414  4.095  0.067 
 C91 #12    N3 #3       2.711    3.414    5.084   -1.670  -16.159  4.015  0.066 
 C91 #12    C4 #5       3.707    0.010    0.312   -0.302    1.426  4.193  0.068 
 C91 #12    C5 #6       4.070   -0.066    0.099   -0.165    0.459  4.193  0.068 
 C91 #12    N6 #7       3.635   -0.024    0.230   -0.254  -11.374  4.015  0.066 
 C91 #12    C7 #9       2.856    3.190    4.803   -1.613   -3.149  4.193  0.068 
 N9 #13     C2 #2       2.670    3.437    5.144   -1.707  -11.005  3.938  0.070 
 N9 #13     C5 #6       2.680    4.303    6.260   -1.957   -0.383  4.055  0.068 
 N9 #13     C8 #10      2.781    2.977    4.523   -1.546    2.639  4.055  0.068 
 C10 #14    C2 #2       4.282   -0.062    0.035   -0.097   22.671  4.073  0.067 
 C10 #14    N3 #3       2.906    1.512    2.555   -1.042  -27.406  3.991  0.067 
 C10 #14    N6 #7       3.736   -0.052    0.154   -0.206  -20.105  3.991  0.067 
 C10 #14    C6 #8       4.200   -0.065    0.045   -0.110   18.673  4.073  0.067 
 C10 #14    N9 #13      3.753   -0.050    0.168   -0.218   -6.445  4.032  0.068 
 N11 #15    N3 #3       3.707   -0.069    0.113   -0.181   32.544  3.841  0.072 
 N11 #15    C3 #4       3.613   -0.039    0.205   -0.245  -18.395  3.938  0.070 
 N11 #15    C5 #6       3.478    0.079    0.447   -0.369   -0.826  4.055  0.068 
 H8 #16     C3 #4       3.407   -0.022    0.062   -0.083    5.247  3.633  0.027 
 H8 #16     C6 #8       3.242   -0.002    0.113   -0.115    5.511  3.633  0.027 
 H8 #16     N9 #13      3.768   -0.027    0.014   -0.041   -2.610  3.563  0.030 
 H8 #16     C10 #14     2.656    0.812    1.288   -0.477    6.795  3.763  0.025 
 H8 #16     N11 #15     3.463   -0.029    0.043   -0.072   -7.900  3.563  0.030 
 H6 #17     C5 #6       4.018   -0.022    0.012   -0.034    0.257  3.793  0.025 
 H6 #17     N6 #7       2.638    0.434    0.815   -0.381   -8.629  3.489  0.031 
 H6 #17     C9 #11      3.450   -0.011    0.080   -0.091   -1.601  3.793  0.025 
 H6 #17     C91 #12     3.937   -0.023    0.015   -0.039    3.386  3.793  0.025 
 H6 #17     N9 #13      3.457   -0.029    0.044   -0.072   -2.130  3.563  0.030 
 H5 #18     C6 #8       3.425   -0.023    0.058   -0.081    5.221  3.633  0.027 
 H5 #18     C91 #12     3.395   -0.003    0.098   -0.101    2.939  3.793  0.025 
 H5 #18     N9 #13      3.865   -0.025    0.010   -0.035   -2.544  3.563  0.030 
 H5 #18     H6 #17      2.505    0.042    0.173   -0.131    2.193  2.970  0.022 
 H4 #19     N1 #1       2.574    0.599    1.045   -0.446   -8.841  3.489  0.031 
 H4 #19     C2 #2       3.862   -0.024    0.012   -0.037    7.652  3.633  0.027 
 H4 #19     C6 #8       3.864   -0.024    0.012   -0.037    6.180  3.633  0.027 
 H4 #19     C7 #9       3.397   -0.004    0.097   -0.101   -1.470  3.793  0.025 
 H4 #19     N9 #13      3.359   -0.025    0.063   -0.087   -2.192  3.563  0.030 
 H4 #19     H5 #18      2.469    0.060    0.204   -0.143    2.225  2.970  0.022 
 H2 #20     C3 #4       3.259   -0.005    0.106   -0.111    2.193  3.633  0.027 
 H2 #20     C91 #12     3.269    0.024    0.153   -0.129    1.220  3.793  0.025 
 H2 #20     N9 #13      3.773   -0.027    0.014   -0.041   -1.042  3.563  0.030 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


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

 New Subject Molecule:
                                                                       9832115511

 
 
 New Structure Name/Conformational Index: CILBII

 RING  1 HAS   1 SUBRINGS
       PI PAIR ON O OR S          18
 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>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 C1 #1         1    C2 #2         1    C3 #3         1    C4 #4         1
 C5 #5         1    C6 #6         1    C7 #7         1    O1 #8         6
 O2 #9         6    O21 #10      32    O22 #11      32    O3 #12        6
 O31 #13      32    O32 #14      32    O4 #15        6    O41 #16      32
 O42 #17      32    O5 #18        6    O6 #19        6    O61 #20      32
 O62 #21      32    N2 #22       45    N3 #23       45    N4 #24       45
 N6 #25       45    H1 #26        5    H2 #27        5    H3 #28        5
 H4 #29        5    H5 #30        5    H61 #31       5    H62 #32       5
 H71 #33       5    H72 #34       5    H73 #35       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 C1 #1       CR     C2 #2       CR     C3 #3       CR     C4 #4       CR  
 C5 #5       CR     C6 #6       CR     C7 #7       CR     O1 #8       OR  
 O2 #9       ONO2   O21 #10     O2NO   O22 #11     O2NO   O3 #12      ONO2
 O31 #13     O2NO   O32 #14     O2NO   O4 #15      ONO2   O41 #16     O2NO
 O42 #17     O2NO   O5 #18      OR     O6 #19      ONO2   O61 #20     O2NO
 O62 #21     O2NO   N2 #22      NO3    N3 #23      NO3    N4 #24      NO3 
 N6 #25      NO3    H1 #26      HC     H2 #27      HC     H3 #28      HC  
 H4 #29      HC     H5 #30      HC     H61 #31     HC     H62 #32     HC  
 H71 #33     HC     H72 #34     HC     H73 #35     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 C1 #1      0.560    C2 #2      0.280    C3 #3      0.280    C4 #4      0.280
 C5 #5      0.280    C6 #6      0.280    C7 #7      0.280    O1 #8     -0.560
 O2 #9     -0.271    O21 #10   -0.520    O22 #11   -0.520    O3 #12    -0.271
 O31 #13   -0.520    O32 #14   -0.520    O4 #15    -0.271    O41 #16   -0.520
 O42 #17   -0.520    O5 #18    -0.560    O6 #19    -0.271    O61 #20   -0.520
 O62 #21   -0.520    N2 #22     1.031    N3 #23     1.031    N4 #24     1.031
 N6 #25     1.031    H1 #26     0.000    H2 #27     0.000    H3 #28     0.000
 H4 #29     0.000    H5 #30     0.000    H61 #31    0.000    H62 #32    0.000
 H71 #33    0.000    H72 #34    0.000    H73 #35    0.000
 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    O21 #10    0.000    O22 #11    0.000    O3 #12     0.000
 O31 #13    0.000    O32 #14    0.000    O4 #15     0.000    O41 #16    0.000
 O42 #17    0.000    O5 #18     0.000    O6 #19     0.000    O61 #20    0.000
 O62 #21    0.000    N2 #22     0.000    N3 #23     0.000    N4 #24     0.000
 N6 #25     0.000    H1 #26     0.000    H2 #27     0.000    H3 #28     0.000
 H4 #29     0.000    H5 #30     0.000    H61 #31    0.000    H62 #32    0.000
 H71 #33    0.000    H72 #34    0.000    H73 #35    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)    -46.87953
 
 Bond Stretching          2.26502
 Angle Bending           19.08689
 Out-of-Plane Bending     0.18050
 Stretch-Bend             1.07471
 Bond Torsion
     Rotatable Bonds      4.15349
     Ring Bonds          11.50654
     Total Torsion       15.66002
 Nonbonded
     vdW Repulsion       86.84667
     vdW Attraction     -47.64925
     Net vdW             39.19742
 Electrostatic         -124.34409
 
     RMS gradient =  1.99E-02 Kcal/A
 OPTIMOL>  # anal
 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    1     0      1.540    1.508    0.032     0.287     4.258
 C1 #1      O1 #8          1    6     0      1.424    1.418    0.006     0.015     5.047
 C1 #1      O5 #18         1    6     0      1.425    1.418    0.007     0.015     5.047
 C1 #1      H1 #26         1    5     0      1.099    1.093    0.006     0.010     4.766
 C2 #2      C3 #3          1    1     0      1.539    1.508    0.031     0.273     4.258
 C2 #2      O2 #9          1    6     0      1.431    1.418    0.013     0.062     5.047
 C2 #2      H2 #27         1    5     0      1.097    1.093    0.004     0.006     4.766
 C3 #3      C4 #4          1    1     0      1.546    1.508    0.038     0.412     4.258
 C3 #3      O3 #12         1    6     0      1.438    1.418    0.020     0.143     5.047
 C3 #3      H3 #28         1    5     0      1.098    1.093    0.005     0.008     4.766
 C4 #4      C5 #5          1    1     0      1.537    1.508    0.029     0.248     4.258
 C4 #4      O4 #15         1    6     0      1.432    1.418    0.014     0.069     5.047
 C4 #4      H4 #29         1    5     0      1.098    1.093    0.005     0.008     4.766
 C5 #5      C6 #6          1    1     0      1.537    1.508    0.029     0.243     4.258
 C5 #5      O5 #18         1    6     0      1.433    1.418    0.015     0.075     5.047
 C5 #5      H5 #30         1    5     0      1.099    1.093    0.006     0.011     4.766
 C6 #6      O6 #19         1    6     0      1.430    1.418    0.012     0.053     5.047
 C6 #6      H61 #31        1    5     0      1.095    1.093    0.002     0.001     4.766
 C6 #6      H62 #32        1    5     0      1.097    1.093    0.004     0.006     4.766
 C7 #7      O1 #8          1    6     0      1.422    1.418    0.004     0.006     5.047
 C7 #7      H71 #33        1    5     0      1.093    1.093    0.000     0.000     4.766
 C7 #7      H72 #34        1    5     0      1.094    1.093    0.001     0.001     4.766
 C7 #7      H73 #35        1    5     0      1.094    1.093    0.001     0.000     4.766
 O2 #9      N2 #22         6   45     0      1.417    1.404    0.013     0.055     4.321
 O21 #10    N2 #22        32   45     0      1.228    1.233   -0.005     0.014     9.420
 O22 #11    N2 #22        32   45     0      1.230    1.233   -0.003     0.008     9.420
 O3 #12     N3 #23         6   45     0      1.418    1.404    0.014     0.058     4.321
 O31 #13    N3 #23        32   45     0      1.229    1.233   -0.004     0.009     9.420
 O32 #14    N3 #23        32   45     0      1.227    1.233   -0.006     0.025     9.420
 O4 #15     N4 #24         6   45     0      1.417    1.404    0.013     0.054     4.321
 O41 #16    N4 #24        32   45     0      1.229    1.233   -0.004     0.011     9.420
 O42 #17    N4 #24        32   45     0      1.227    1.233   -0.006     0.029     9.420
 O6 #19     N6 #25         6   45     0      1.415    1.404    0.011     0.035     4.321
 O61 #20    N6 #25        32   45     0      1.229    1.233   -0.004     0.012     9.420
 O62 #21    N6 #25        32   45     0      1.231    1.233   -0.002     0.002     9.420

      TOTAL BOND STRAIN ENERGY =     2.2650


 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    1    6    0     107.989    108.133     -0.144      0.000      0.992
 C2   C1 #1      O5     1    1    6    0     110.002    108.133      1.869      0.075      0.992
 C2   C1 #1      H1     1    1    5    0     110.227    110.549     -0.322      0.001      0.636
 O1   C1 #1      O5     6    1    6    0     109.936    111.368     -1.432      0.052      1.156
 O1   C1 #1      H1     6    1    5    0     108.423    108.577     -0.154      0.000      0.781
 O5   C1 #1      H1     6    1    5    0     110.219    108.577      1.642      0.046      0.781
 C1   C2 #2      C3     1    1    1    0     109.253    109.608     -0.355      0.002      0.851
 C1   C2 #2      O2     1    1    6    0     108.598    108.133      0.465      0.005      0.992
 C1   C2 #2      H2     1    1    5    0     110.456    110.549     -0.093      0.000      0.636
 C3   C2 #2      O2     1    1    6    0     108.244    108.133      0.111      0.000      0.992
 C3   C2 #2      H2     1    1    5    0     107.080    110.549     -3.469      0.172      0.636
 O2   C2 #2      H2     6    1    5    0     113.126    108.577      4.549      0.343      0.781
 C2   C3 #3      C4     1    1    1    0     111.041    109.608      1.433      0.038      0.851
 C2   C3 #3      O3     1    1    6    0     109.164    108.133      1.031      0.023      0.992
 C2   C3 #3      H3     1    1    5    0     110.718    110.549      0.169      0.000      0.636
 C4   C3 #3      O3     1    1    6    0     106.339    108.133     -1.794      0.071      0.992
 C4   C3 #3      H3     1    1    5    0     107.432    110.549     -3.117      0.138      0.636
 O3   C3 #3      H3     6    1    5    0     112.066    108.577      3.489      0.203      0.781
 C3   C4 #4      C5     1    1    1    0     109.020    109.608     -0.588      0.006      0.851
 C3   C4 #4      O4     1    1    6    0     106.370    108.133     -1.763      0.068      0.992
 C3   C4 #4      H4     1    1    5    0     106.571    110.549     -3.978      0.227      0.636
 C5   C4 #4      O4     1    1    6    0     110.208    108.133      2.075      0.092      0.992
 C5   C4 #4      H4     1    1    5    0     110.438    110.549     -0.111      0.000      0.636
 O4   C4 #4      H4     6    1    5    0     113.990    108.577      5.413      0.483      0.781
 C4   C5 #5      C6     1    1    1    0     112.999    109.608      3.391      0.209      0.851
 C4   C5 #5      O5     1    1    6    0     109.309    108.133      1.176      0.030      0.992
 C4   C5 #5      H5     1    1    5    0     110.644    110.549      0.095      0.000      0.636
 C6   C5 #5      O5     1    1    6    0     107.357    108.133     -0.776      0.013      0.992
 C6   C5 #5      H5     1    1    5    0     107.836    110.549     -2.713      0.105      0.636
 O5   C5 #5      H5     6    1    5    0     108.553    108.577     -0.024      0.000      0.781
 C5   C6 #6      O6     1    1    6    0     107.552    108.133     -0.581      0.007      0.992
 C5   C6 #6      H61    1    1    5    0     110.129    110.549     -0.420      0.002      0.636
 C5   C6 #6      H62    1    1    5    0     109.406    110.549     -1.143      0.018      0.636
 O6   C6 #6      H61    6    1    5    0     109.074    108.577      0.497      0.004      0.781
 O6   C6 #6      H62    6    1    5    0     109.776    108.577      1.199      0.024      0.781
 H61  C6 #6      H62    5    1    5    0     110.842    108.836      2.006      0.045      0.516
 O1   C7 #7      H71    6    1    5    0     108.197    108.577     -0.380      0.002      0.781
 O1   C7 #7      H72    6    1    5    0     110.580    108.577      2.003      0.068      0.781
 O1   C7 #7      H73    6    1    5    0     110.853    108.577      2.276      0.087      0.781
 H71  C7 #7      H72    5    1    5    0     108.519    108.836     -0.317      0.001      0.516
 H71  C7 #7      H73    5    1    5    0     108.396    108.836     -0.440      0.002      0.516
 H72  C7 #7      H73    5    1    5    0     110.215    108.836      1.379      0.021      0.516
 C1   O1 #8      C7     1    6    1    0     112.638    106.926      5.712      0.822      1.197
 C2   O2 #9      N2     1    6   45    0     114.289    105.875      8.414      2.399      1.642
 C3   O3 #12     N3     1    6   45    0     114.817    105.875      8.942      2.698      1.642
 C4   O4 #15     N4     1    6   45    0     114.690    105.875      8.815      2.625      1.642
 C1   O5 #18     C5     1    6    1    0     113.337    106.926      6.411      1.030      1.197
 C6   O6 #19     N6     1    6   45    0     112.597    105.875      6.722      1.550      1.642
 O2   N2 #22     O21    6   45   32    0     112.401    111.682      0.719      0.020      1.787
 O2   N2 #22     O22    6   45   32    0     117.413    111.682      5.731      1.235      1.787
 O21  N2 #22     O22   32   45   32    0     130.075    128.036      2.039      0.132      1.467
 O3   N3 #23     O31    6   45   32    0     117.207    111.682      5.525      1.150      1.787
 O3   N3 #23     O32    6   45   32    0     112.521    111.682      0.839      0.027      1.787
 O31  N3 #23     O32   32   45   32    0     130.272    128.036      2.236      0.158      1.467
 O4   N4 #24     O41    6   45   32    0     116.933    111.682      5.251      1.041      1.787
 O4   N4 #24     O42    6   45   32    0     112.531    111.682      0.849      0.028      1.787
 O41  N4 #24     O42   32   45   32    0     130.472    128.036      2.436      0.188      1.467
 O6   N6 #25     O61    6   45   32    0     112.709    111.682      1.027      0.041      1.787
 O6   N6 #25     O62    6   45   32    0     117.104    111.682      5.422      1.108      1.787
 O61  N6 #25     O62   32   45   32    0     130.176    128.036      2.140      0.145      1.467

     TOTAL ANGLE STRAIN ENERGY =    19.0869


 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    1    6    0     107.989     -0.144      0.032     -0.002      0.173
 O1   C1 #1      C2     6    1    1    0     107.989     -0.144      0.006     -0.001      0.417
 C2   C1 #1      O5     1    1    6    0     110.002      1.869      0.032      0.026      0.173
 O5   C1 #1      C2     6    1    1    0     110.002      1.869      0.007      0.013      0.417
 C2   C1 #1      H1     1    1    5    0     110.227     -0.322      0.032     -0.006      0.227
 H1   C1 #1      C2     5    1    1    0     110.227     -0.322      0.006      0.000      0.070
 O1   C1 #1      O5     6    1    6    0     109.936     -1.432      0.006     -0.007      0.320
 O5   C1 #1      O1     6    1    6    0     109.936     -1.432      0.007     -0.007      0.320
 O1   C1 #1      H1     6    1    5    0     108.423     -0.154      0.006     -0.001      0.436
 H1   C1 #1      O1     5    1    6    0     108.423     -0.154      0.006      0.000      0.013
 O5   C1 #1      H1     6    1    5    0     110.219      1.642      0.007      0.012      0.436
 H1   C1 #1      O5     5    1    6    0     110.219      1.642      0.006      0.000      0.013
 C1   C2 #2      C3     1    1    1    0     109.253     -0.355      0.032     -0.006      0.206
 C3   C2 #2      C1     1    1    1    0     109.253     -0.355      0.031     -0.006      0.206
 C1   C2 #2      O2     1    1    6    0     108.598      0.465      0.032      0.006      0.173
 O2   C2 #2      C1     6    1    1    0     108.598      0.465      0.013      0.006      0.417
 C1   C2 #2      H2     1    1    5    0     110.456     -0.093      0.032     -0.002      0.227
 H2   C2 #2      C1     5    1    1    0     110.456     -0.093      0.004      0.000      0.070
 C3   C2 #2      O2     1    1    6    0     108.244      0.111      0.031      0.001      0.173
 O2   C2 #2      C3     6    1    1    0     108.244      0.111      0.013      0.002      0.417
 C3   C2 #2      H2     1    1    5    0     107.080     -3.469      0.031     -0.061      0.227
 H2   C2 #2      C3     5    1    1    0     107.080     -3.469      0.004     -0.002      0.070
 O2   C2 #2      H2     6    1    5    0     113.126      4.549      0.013      0.066      0.436
 H2   C2 #2      O2     5    1    6    0     113.126      4.549      0.004      0.001      0.013
 C2   C3 #3      C4     1    1    1    0     111.041      1.433      0.031      0.023      0.206
 C4   C3 #3      C2     1    1    1    0     111.041      1.433      0.038      0.028      0.206
 C2   C3 #3      O3     1    1    6    0     109.164      1.031      0.031      0.014      0.173
 O3   C3 #3      C2     6    1    1    0     109.164      1.031      0.020      0.022      0.417
 C2   C3 #3      H3     1    1    5    0     110.718      0.169      0.031      0.003      0.227
 H3   C3 #3      C2     5    1    1    0     110.718      0.169      0.005      0.000      0.070
 C4   C3 #3      O3     1    1    6    0     106.339     -1.794      0.038     -0.030      0.173
 O3   C3 #3      C4     6    1    1    0     106.339     -1.794      0.020     -0.038      0.417
 C4   C3 #3      H3     1    1    5    0     107.432     -3.117      0.038     -0.068      0.227
 H3   C3 #3      C4     5    1    1    0     107.432     -3.117      0.005     -0.003      0.070
 O3   C3 #3      H3     6    1    5    0     112.066      3.489      0.020      0.077      0.436
 H3   C3 #3      O3     5    1    6    0     112.066      3.489      0.005      0.001      0.013
 C3   C4 #4      C5     1    1    1    0     109.020     -0.588      0.038     -0.012      0.206
 C5   C4 #4      C3     1    1    1    0     109.020     -0.588      0.029     -0.009      0.206
 C3   C4 #4      O4     1    1    6    0     106.370     -1.763      0.038     -0.029      0.173
 O4   C4 #4      C3     6    1    1    0     106.370     -1.763      0.014     -0.026      0.417
 C3   C4 #4      H4     1    1    5    0     106.571     -3.978      0.038     -0.086      0.227
 H4   C4 #4      C3     5    1    1    0     106.571     -3.978      0.005     -0.003      0.070
 C5   C4 #4      O4     1    1    6    0     110.208      2.075      0.029      0.026      0.173
 O4   C4 #4      C5     6    1    1    0     110.208      2.075      0.014      0.030      0.417
 C5   C4 #4      H4     1    1    5    0     110.438     -0.111      0.029     -0.002      0.227
 H4   C4 #4      C5     5    1    1    0     110.438     -0.111      0.005      0.000      0.070
 O4   C4 #4      H4     6    1    5    0     113.990      5.413      0.014      0.083      0.436
 H4   C4 #4      O4     5    1    6    0     113.990      5.413      0.005      0.001      0.013
 C4   C5 #5      C6     1    1    1    0     112.999      3.391      0.029      0.051      0.206
 C6   C5 #5      C4     1    1    1    0     112.999      3.391      0.029      0.051      0.206
 C4   C5 #5      O5     1    1    6    0     109.309      1.176      0.029      0.015      0.173
 O5   C5 #5      C4     6    1    1    0     109.309      1.176      0.015      0.018      0.417
 C4   C5 #5      H5     1    1    5    0     110.644      0.095      0.029      0.002      0.227
 H5   C5 #5      C4     5    1    1    0     110.644      0.095      0.006      0.000      0.070
 C6   C5 #5      O5     1    1    6    0     107.357     -0.776      0.029     -0.010      0.173
 O5   C5 #5      C6     6    1    1    0     107.357     -0.776      0.015     -0.012      0.417
 C6   C5 #5      H5     1    1    5    0     107.836     -2.713      0.029     -0.045      0.227
 H5   C5 #5      C6     5    1    1    0     107.836     -2.713      0.006     -0.003      0.070
 O5   C5 #5      H5     6    1    5    0     108.553     -0.024      0.015      0.000      0.436
 H5   C5 #5      O5     5    1    6    0     108.553     -0.024      0.006      0.000      0.013
 C5   C6 #6      O6     1    1    6    0     107.552     -0.581      0.029     -0.007      0.173
 O6   C6 #6      C5     6    1    1    0     107.552     -0.581      0.012     -0.007      0.417
 C5   C6 #6      H61    1    1    5    0     110.129     -0.420      0.029     -0.007      0.227
 H61  C6 #6      C5     5    1    1    0     110.129     -0.420      0.002      0.000      0.070
 C5   C6 #6      H62    1    1    5    0     109.406     -1.143      0.029     -0.019      0.227
 H62  C6 #6      C5     5    1    1    0     109.406     -1.143      0.004     -0.001      0.070
 O6   C6 #6      H61    6    1    5    0     109.074      0.497      0.012      0.007      0.436
 H61  C6 #6      O6     5    1    6    0     109.074      0.497      0.002      0.000      0.013
 O6   C6 #6      H62    6    1    5    0     109.776      1.199      0.012      0.016      0.436
 H62  C6 #6      O6     5    1    6    0     109.776      1.199      0.004      0.000      0.013
 H61  C6 #6      H62    5    1    5    0     110.842      2.006      0.002      0.001      0.115
 H62  C6 #6      H61    5    1    5    0     110.842      2.006      0.004      0.002      0.115
 O1   C7 #7      H71    6    1    5    0     108.197     -0.380      0.004     -0.002      0.436
 H71  C7 #7      O1     5    1    6    0     108.197     -0.380      0.000      0.000      0.013
 O1   C7 #7      H72    6    1    5    0     110.580      2.003      0.004      0.009      0.436
 H72  C7 #7      O1     5    1    6    0     110.580      2.003      0.001      0.000      0.013
 O1   C7 #7      H73    6    1    5    0     110.853      2.276      0.004      0.010      0.436
 H73  C7 #7      O1     5    1    6    0     110.853      2.276      0.001      0.000      0.013
 H71  C7 #7      H72    5    1    5    0     108.519     -0.317      0.000      0.000      0.115
 H72  C7 #7      H71    5    1    5    0     108.519     -0.317      0.001      0.000      0.115
 H71  C7 #7      H73    5    1    5    0     108.396     -0.440      0.000      0.000      0.115
 H73  C7 #7      H71    5    1    5    0     108.396     -0.440      0.001      0.000      0.115
 H72  C7 #7      H73    5    1    5    0     110.215      1.379      0.001      0.000      0.115
 H73  C7 #7      H72    5    1    5    0     110.215      1.379      0.001      0.000      0.115
 C1   O1 #8      C7     1    6    1    0     112.638      5.712      0.006      0.028      0.309
 C7   O1 #8      C1     1    6    1    0     112.638      5.712      0.004      0.018      0.309
 C2   O2 #9      N2     1    6   45    0     114.289      8.414      0.013      0.084      0.300
 N2   O2 #9      C2    45    6    1    0     114.289      8.414      0.013      0.085      0.300
 C3   O3 #12     N3     1    6   45    0     114.817      8.942      0.020      0.136      0.300
 N3   O3 #12     C3    45    6    1    0     114.817      8.942      0.014      0.093      0.300
 C4   O4 #15     N4     1    6   45    0     114.690      8.815      0.014      0.093      0.300
 N4   O4 #15     C4    45    6    1    0     114.690      8.815      0.013      0.089      0.300
 C1   O5 #18     C5     1    6    1    0     113.337      6.411      0.007      0.032      0.309
 C5   O5 #18     C1     1    6    1    0     113.337      6.411      0.015      0.073      0.309
 C6   O6 #19     N6     1    6   45    0     112.597      6.722      0.012      0.062      0.300
 N6   O6 #19     C6    45    6    1    0     112.597      6.722      0.011      0.054      0.300
 O2   N2 #22     O21    6   45   32    0     112.401      0.719      0.013      0.007      0.300
 O21  N2 #22     O2    32   45    6    0     112.401      0.719     -0.005     -0.002      0.300
 O2   N2 #22     O22    6   45   32    0     117.413      5.731      0.013      0.058      0.300
 O22  N2 #22     O2    32   45    6    0     117.413      5.731     -0.003     -0.015      0.300
 O21  N2 #22     O22   32   45   32    0     130.075      2.039     -0.005     -0.007      0.300
 O22  N2 #22     O21   32   45   32    0     130.075      2.039     -0.003     -0.005      0.300
 O3   N3 #23     O31    6   45   32    0     117.207      5.525      0.014      0.058      0.300
 O31  N3 #23     O3    32   45    6    0     117.207      5.525     -0.004     -0.015      0.300
 O3   N3 #23     O32    6   45   32    0     112.521      0.839      0.014      0.009      0.300
 O32  N3 #23     O3    32   45    6    0     112.521      0.839     -0.006     -0.004      0.300
 O31  N3 #23     O32   32   45   32    0     130.272      2.236     -0.004     -0.006      0.300
 O32  N3 #23     O31   32   45   32    0     130.272      2.236     -0.006     -0.010      0.300
 O4   N4 #24     O41    6   45   32    0     116.933      5.251      0.013      0.053      0.300
 O41  N4 #24     O4    32   45    6    0     116.933      5.251     -0.004     -0.016      0.300
 O4   N4 #24     O42    6   45   32    0     112.531      0.849      0.013      0.009      0.300
 O42  N4 #24     O4    32   45    6    0     112.531      0.849     -0.006     -0.004      0.300
 O41  N4 #24     O42   32   45   32    0     130.472      2.436     -0.004     -0.007      0.300
 O42  N4 #24     O41   32   45   32    0     130.472      2.436     -0.006     -0.012      0.300
 O6   N6 #25     O61    6   45   32    0     112.709      1.027      0.011      0.008      0.300
 O61  N6 #25     O6    32   45    6    0     112.709      1.027     -0.004     -0.003      0.300
 O6   N6 #25     O62    6   45   32    0     117.104      5.422      0.011      0.044      0.300
 O62  N6 #25     O6    32   45    6    0     117.104      5.422     -0.002     -0.007      0.300
 O61  N6 #25     O62   32   45   32    0     130.176      2.140     -0.004     -0.007      0.300
 O62  N6 #25     O61   32   45   32    0     130.176      2.140     -0.002     -0.003      0.300

     TOTAL STRETCH-BEND STRAIN ENERGY =     1.0747


 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
 --------------------------------------------------------------------------------
 O2   N2   O21  O22 #11        6 45 32 32         3.046       0.031      0.150
 O2   N2   O22  O21 #10        6 45 32 32        -3.173       0.033      0.150
 O21  N2   O22  O2 #9         32 45 32  6         3.681       0.045      0.150
 O3   N3   O31  O32 #14        6 45 32 32         0.000       0.000      0.150
 O3   N3   O32  O31 #13        6 45 32 32         0.000       0.000      0.150
 O31  N3   O32  O3 #12        32 45 32  6         0.000       0.000      0.150
 O4   N4   O41  O42 #17        6 45 32 32        -2.390       0.019      0.150
 O4   N4   O42  O41 #16        6 45 32 32         2.307       0.018      0.150
 O41  N4   O42  O4 #15        32 45 32  6        -2.802       0.026      0.150
 O6   N6   O61  O62 #21        6 45 32 32        -0.938       0.003      0.150
 O6   N6   O62  O61 #20        6 45 32 32         0.972       0.003      0.150
 O61  N6   O62  O6 #19        32 45 32  6        -1.132       0.004      0.150

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.1805


 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        1   1   1   1     0     -52.700     0.526   0.103   0.681   0.332
 C1   C2 #2      C3 #3      O3        1   1   1   6     0    -169.622     0.086  -0.688   1.757   0.477
 C1   C2 #2      C3 #3      H3        1   1   1   5     0      66.553    -0.076   0.639  -0.630   0.264
 C1   C2 #2      O2 #9      N2        1   1   6  45     0      95.033     0.126   0.000   0.000   0.200
 C1   O1 #8      C7 #7      H71       1   6   1   5     0    -177.759     0.003   0.571   0.319   0.570
 C1   O1 #8      C7 #7      H72       1   6   1   5     0     -59.038     0.667   0.571   0.319   0.570
 C1   O1 #8      C7 #7      H73       1   6   1   5     0      63.510     0.673   0.571   0.319   0.570
 C1   O5 #18     C5 #5      C4        1   6   1   1     0      63.877     0.126  -0.681   0.755   0.755
 C1   O5 #18     C5 #5      C6        1   6   1   1     0    -173.218     0.032  -0.681   0.755   0.755
 C1   O5 #18     C5 #5      H5        1   6   1   5     0     -56.897     0.669   0.571   0.319   0.570
 C2   C1 #1      O1 #8      C7        1   1   6   1     0     173.898     0.026  -0.681   0.755   0.755
 C2   C1 #1      O5 #18     C5        1   1   6   1     0     -63.237     0.113  -0.681   0.755   0.755
 C2   C3 #3      C4 #4      C5        1   1   1   1     0      53.559     0.532   0.103   0.681   0.332
 C2   C3 #3      C4 #4      O4        1   1   1   6     0     172.379     0.047  -0.688   1.757   0.477
 C2   C3 #3      C4 #4      H4        1   1   1   5     0     -65.647    -0.066   0.639  -0.630   0.264
 C2   C3 #3      O3 #12     N3        1   1   6  45     0     -98.408     0.143   0.000   0.000   0.200
 C2   O2 #9      N2 #22     O21       1   6  45  32     0    -166.967     0.316   0.000   6.208   0.000
 C2   O2 #9      N2 #22     O22       1   6  45  32     0      16.465     0.499   0.000   6.208   0.000
 C3   C2 #2      C1 #1      O1        1   1   1   6     0     175.841     0.014  -0.688   1.757   0.477
 C3   C2 #2      C1 #1      O5        1   1   1   6     0      55.860     0.672  -0.688   1.757   0.477
 C3   C2 #2      C1 #1      H1        1   1   1   5     0     -65.881    -0.069   0.639  -0.630   0.264
 C3   C2 #2      O2 #9      N2        1   1   6  45     0    -146.462     0.118   0.000   0.000   0.200
 C3   C4 #4      C5 #5      C6        1   1   1   1     0    -176.574     0.005   0.103   0.681   0.332
 C3   C4 #4      C5 #5      O5        1   1   1   6     0     -57.095     0.710  -0.688   1.757   0.477
 C3   C4 #4      C5 #5      H5        1   1   1   5     0      62.396    -0.026   0.639  -0.630   0.264
 C3   C4 #4      O4 #15     N4        1   1   6  45     0     133.514     0.176   0.000   0.000   0.200
 C3   O3 #12     N3 #23     O31       1   6  45  32     0       1.104     0.002   0.000   6.208   0.000
 C3   O3 #12     N3 #23     O32       1   6  45  32     0    -178.929     0.002   0.000   6.208   0.000
 C4   C3 #3      C2 #2      O2        1   1   1   6     0    -170.788     0.068  -0.688   1.757   0.477
 C4   C3 #3      C2 #2      H2        1   1   1   5     0      66.943    -0.080   0.639  -0.630   0.264
 C4   C3 #3      O3 #12     N3        1   1   6  45     0     141.726     0.142   0.000   0.000   0.200
 C4   C5 #5      C6 #6      O6        1   1   1   6     0    -174.630     0.023  -0.688   1.757   0.477
 C4   C5 #5      C6 #6      H61       1   1   1   5     0     -55.881     0.070   0.639  -0.630   0.264
 C4   C5 #5      C6 #6      H62       1   1   1   5     0      66.183    -0.072   0.639  -0.630   0.264
 C4   O4 #15     N4 #24     O41       1   6  45  32     0      10.239     0.196   0.000   6.208   0.000
 C4   O4 #15     N4 #24     O42       1   6  45  32     0    -172.349     0.110   0.000   6.208   0.000
 C5   C4 #4      C3 #3      O3        1   1   1   6     0     172.198     0.049  -0.688   1.757   0.477
 C5   C4 #4      C3 #3      H3        1   1   1   5     0     -67.645    -0.087   0.639  -0.630   0.264
 C5   C4 #4      O4 #15     N4        1   1   6  45     0    -108.447     0.182   0.000   0.000   0.200
 C5   C6 #6      O6 #19     N6        1   1   6  45     0    -177.119     0.001   0.000   0.000   0.200
 C5   O5 #18     C1 #1      O1        1   6   1   6     0     177.970     0.001   0.229  -0.710   0.722
 C5   O5 #18     C1 #1      H1        1   6   1   5     0      58.509     0.667   0.571   0.319   0.570
 C6   C5 #5      C4 #4      O4        1   1   1   6     0      67.031     1.027  -0.688   1.757   0.477
 C6   C5 #5      C4 #4      H4        1   1   1   5     0     -59.804     0.010   0.639  -0.630   0.264
 C6   O6 #19     N6 #25     O61       1   6  45  32     0     178.499     0.004   0.000   6.208   0.000
 C6   O6 #19     N6 #25     O62       1   6  45  32     0      -2.554     0.012   0.000   6.208   0.000
 C7   O1 #8      C1 #1      O5        1   6   1   6     0     -66.080    -0.414   0.229  -0.710   0.722
 C7   O1 #8      C1 #1      H1        1   6   1   5     0      54.472     0.675   0.571   0.319   0.570
 O1   C1 #1      C2 #2      O2        6   1   1   6     0     -66.293     1.483   0.408   1.397   0.961
 O1   C1 #1      C2 #2      H2        6   1   1   5     0      58.304     0.278  -0.654   1.072   0.279
 O2   C2 #2      C1 #1      O5        6   1   1   6     0     173.726     0.044   0.408   1.397   0.961
 O2   C2 #2      C1 #1      H1        6   1   1   5     0      51.985     0.149  -0.654   1.072   0.279
 O2   C2 #2      C3 #3      O3        6   1   1   6     0      72.290     1.630   0.408   1.397   0.961
 O2   C2 #2      C3 #3      H3        6   1   1   5     0     -51.535     0.140  -0.654   1.072   0.279
 O3   C3 #3      C2 #2      H2        6   1   1   5     0     -49.979     0.110  -0.654   1.072   0.279
 O3   C3 #3      C4 #4      O4        6   1   1   6     0     -68.981     1.547   0.408   1.397   0.961
 O3   C3 #3      C4 #4      H4        6   1   1   5     0      52.992     0.169  -0.654   1.072   0.279
 O4   C4 #4      C3 #3      H3        6   1   1   5     0      51.176     0.133  -0.654   1.072   0.279
 O4   C4 #4      C5 #5      O5        6   1   1   6     0    -173.490     0.047   0.408   1.397   0.961
 O4   C4 #4      C5 #5      H5        6   1   1   5     0     -53.998     0.189  -0.654   1.072   0.279
 O5   C1 #1      C2 #2      H2        6   1   1   5     0     -61.677     0.349  -0.654   1.072   0.279
 O5   C5 #5      C4 #4      H4        6   1   1   5     0      59.675     0.307  -0.654   1.072   0.279
 O5   C5 #5      C6 #6      O6        6   1   1   6     0      64.772     1.449   0.408   1.397   0.961
 O5   C5 #5      C6 #6      H61       6   1   1   5     0    -176.479     0.006  -0.654   1.072   0.279
 O5   C5 #5      C6 #6      H62       6   1   1   5     0     -54.415     0.198  -0.654   1.072   0.279
 O6   C6 #6      C5 #5      H5        6   1   1   5     0     -52.021     0.150  -0.654   1.072   0.279
 N2   O2 #9      C2 #2      H2       45   6   1   5     0     -27.969    -0.096   0.000   0.000  -0.174
 N3   O3 #12     C3 #3      H3       45   6   1   5     0      24.617    -0.111   0.000   0.000  -0.174
 N4   O4 #15     C4 #4      H4       45   6   1   5     0      16.379    -0.144   0.000   0.000  -0.174
 N6   O6 #19     C6 #6      H61      45   6   1   5     0      63.457    -0.001   0.000   0.000  -0.174
 N6   O6 #19     C6 #6      H62      45   6   1   5     0     -58.169     0.000   0.000   0.000  -0.174
 H1   C1 #1      C2 #2      H2        5   1   1   5     0     176.582    -0.002   0.284  -1.386   0.314
 H2   C2 #2      C3 #3      H3        5   1   1   5     0    -173.804    -0.007   0.284  -1.386   0.314
 H3   C3 #3      C4 #4      H4        5   1   1   5     0     173.150    -0.009   0.284  -1.386   0.314
 H4   C4 #4      C5 #5      H5        5   1   1   5     0     179.166     0.000   0.284  -1.386   0.314
 H5   C5 #5      C6 #6      H61       5   1   1   5     0      66.728    -0.962   0.284  -1.386   0.314
 H5   C5 #5      C6 #6      H62       5   1   1   5     0    -171.208    -0.014   0.284  -1.386   0.314

   TOTAL TORSION STRAIN ENERGY =    15.6600


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

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
   -80.993    39.197    86.847   -47.649  -124.344     4.153

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C4 #4      C1 #1       2.902    1.322    2.299   -0.977   13.229  3.938  0.068 
 C5 #5      C2 #2       2.907    1.291    2.256   -0.966    6.602  3.938  0.068 
 C6 #6      C1 #1       3.702   -0.055    0.148   -0.203   10.409  3.938  0.068 
 C6 #6      C2 #2       4.325   -0.053    0.020   -0.073    5.950  3.938  0.068 
 C6 #6      C3 #3       3.905   -0.068    0.076   -0.143    4.938  3.938  0.068 
 C7 #7      C2 #2       3.698   -0.055    0.150   -0.204    5.209  3.938  0.068 
 C7 #7      C5 #5       4.151   -0.062    0.034   -0.096    6.197  3.938  0.068 
 O1 #8      C3 #3       3.749   -0.068    0.073   -0.141  -10.279  3.771  0.068 
 O1 #8      C4 #4       4.193   -0.051    0.017   -0.068  -12.272  3.771  0.068 
 O1 #8      C5 #5       3.631   -0.064    0.110   -0.174  -10.610  3.771  0.068 
 O2 #9      C4 #4       3.777   -0.068    0.067   -0.134   -4.938  3.771  0.068 
 O2 #9      C5 #5       4.155   -0.053    0.019   -0.072   -5.992  3.771  0.068 
 O2 #9      C7 #7       4.107   -0.055    0.022   -0.078   -6.061  3.771  0.068 
 O2 #9      O1 #8       2.852    0.440    1.081   -0.642   13.026  3.558  0.076 
 O21 #10    C1 #1       4.136   -0.056    0.023   -0.078  -23.100  3.795  0.069 
 O21 #10    C2 #2       3.464   -0.034    0.216   -0.250  -10.318  3.795  0.069 
 O21 #10    O1 #8       3.837   -0.066    0.032   -0.098   24.876  3.590  0.076 
 O22 #11    C1 #1       3.448   -0.029    0.228   -0.258  -27.641  3.795  0.069 
 O22 #11    C2 #2       2.604    3.018    4.587   -1.569  -13.665  3.795  0.069 
 O22 #11    C3 #3       3.918   -0.066    0.046   -0.112  -12.186  3.795  0.069 
 O22 #11    C7 #7       4.390   -0.043    0.010   -0.053  -10.890  3.795  0.069 
 O22 #11    O1 #8       3.071    0.096    0.516   -0.420   30.979  3.590  0.076 
 O3 #12     C1 #1       3.766   -0.068    0.069   -0.137   -9.904  3.771  0.068 
 O3 #12     C5 #5       3.742   -0.068    0.075   -0.143   -4.984  3.771  0.068 
 O3 #12     O2 #9       2.935    0.252    0.785   -0.532    6.127  3.558  0.076 
 O3 #12     O22 #11     4.041   -0.054    0.016   -0.070   11.440  3.590  0.076 
 O31 #13    C2 #2       3.358    0.008    0.315   -0.306  -14.187  3.795  0.069 
 O31 #13    C3 #3       2.592    3.155    4.768   -1.613  -13.723  3.795  0.069 
 O31 #13    C4 #4       3.939   -0.065    0.043   -0.108  -12.121  3.795  0.069 
 O31 #13    O2 #9       2.939    0.294    0.852   -0.558   15.654  3.590  0.076 
 O32 #14    C2 #2       4.290   -0.048    0.014   -0.062  -11.141  3.795  0.069 
 O32 #14    C3 #3       3.486   -0.040    0.200   -0.240  -10.254  3.795  0.069 
 O32 #14    O2 #9       4.160   -0.047    0.011   -0.058   11.115  3.590  0.076 
 O4 #15     C1 #1       4.158   -0.052    0.019   -0.071  -11.975  3.771  0.068 
 O4 #15     C2 #2       3.758   -0.068    0.071   -0.139   -4.963  3.771  0.068 
 O4 #15     C6 #6       3.042    0.348    0.896   -0.548   -6.112  3.771  0.068 
 O4 #15     O3 #12      2.824    0.519    1.202   -0.683    6.364  3.558  0.076 
 O4 #15     O31 #13     4.029   -0.054    0.017   -0.071   11.473  3.590  0.076 
 O41 #16    C3 #3       3.900   -0.067    0.049   -0.115  -12.241  3.795  0.069 
 O41 #16    C4 #4       2.589    3.196    4.822   -1.626  -13.740  3.795  0.069 
 O41 #16    C5 #5       3.455   -0.031    0.223   -0.254  -13.794  3.795  0.069 
 O41 #16    C6 #6       3.231    0.102    0.495   -0.393  -14.736  3.795  0.069 
 O41 #16    O3 #12      3.942   -0.060    0.023   -0.082   11.722  3.590  0.076 
 O42 #17    C4 #4       3.475   -0.037    0.208   -0.245  -10.287  3.795  0.069 
 O5 #18     C3 #3       2.853    0.939    1.766   -0.826  -13.450  3.771  0.068 
 O5 #18     C7 #7       2.851    0.949    1.779   -0.831  -13.460  3.771  0.068 
 O5 #18     O2 #9       3.662   -0.074    0.053   -0.126   10.183  3.558  0.076 
 O5 #18     O3 #12      4.106   -0.048    0.012   -0.060   12.126  3.558  0.076 
 O5 #18     O4 #15      3.677   -0.073    0.050   -0.123   10.140  3.558  0.076 
 O6 #19     C1 #1       4.063   -0.057    0.026   -0.083  -12.251  3.771  0.068 
 O6 #19     C4 #4       3.782   -0.068    0.065   -0.133   -4.932  3.771  0.068 
 O6 #19     O5 #18      2.807    0.572    1.282   -0.710   13.229  3.558  0.076 
 O61 #20    C6 #6       3.459   -0.033    0.220   -0.252  -10.333  3.795  0.069 
 O62 #21    C5 #5       4.057   -0.060    0.029   -0.089  -11.771  3.795  0.069 
 O62 #21    C6 #6       2.536    3.934    5.789   -1.856  -14.024  3.795  0.069 
 N2 #22     C1 #1       3.226    0.335    0.885   -0.550   43.895  3.984  0.070 
 N2 #22     C3 #3       3.631   -0.033    0.223   -0.256   19.533  3.984  0.070 
 N2 #22     C7 #7       4.297   -0.059    0.026   -0.085   22.051  3.984  0.070 
 N2 #22     O1 #8       3.036    0.472    1.090   -0.618  -62.132  3.827  0.069 
 N2 #22     O3 #12      3.888   -0.068    0.056   -0.124  -23.561  3.827  0.069 
 N2 #22     O31 #13     4.018   -0.065    0.040   -0.106  -43.766  3.850  0.070 
 N3 #23     C2 #2       3.280    0.241    0.735   -0.494   21.589  3.984  0.070 
 N3 #23     C4 #4       3.598   -0.022    0.249   -0.271   19.707  3.984  0.070 
 N3 #23     O2 #9       3.180    0.195    0.653   -0.458  -28.728  3.827  0.069 
 N3 #23     O4 #15      3.715   -0.067    0.100   -0.167  -24.642  3.827  0.069 
 N3 #23     N2 #22      4.098   -0.071    0.058   -0.129   85.105  4.028  0.072 
 N4 #24     C3 #3       3.541    0.001    0.302   -0.301   20.021  3.984  0.070 
 N4 #24     C5 #5       3.383    0.113    0.517   -0.405   20.944  3.984  0.070 
 N4 #24     C6 #6       3.439    0.063    0.427   -0.364   27.476  3.984  0.070 
 N4 #24     O3 #12      3.596   -0.055    0.151   -0.207  -25.451  3.827  0.069 
 N4 #24     N3 #23      4.535   -0.051    0.015   -0.066   76.989  4.028  0.072 
 N6 #25     C5 #5       3.690   -0.047    0.183   -0.230   19.223  3.984  0.070 
 N6 #25     O5 #18      4.081   -0.060    0.030   -0.090  -46.407  3.827  0.069 
 H1 #26     C3 #3       2.800    0.262    0.548   -0.286    0.000  3.599  0.028 
 H1 #26     C4 #4       3.308   -0.017    0.081   -0.097    0.000  3.599  0.028 
 H1 #26     C5 #5       2.646    0.563    0.974   -0.411    0.000  3.599  0.028 
 H1 #26     C7 #7       2.568    0.801    1.298   -0.497    0.000  3.599  0.028 
 H1 #26     O2 #9       2.612    0.282    0.619   -0.337    0.000  3.325  0.035 
 H1 #26     N2 #22      3.614   -0.028    0.033   -0.061    0.000  3.667  0.028 
 H2 #27     C4 #4       2.799    0.263    0.549   -0.287    0.000  3.599  0.028 
 H2 #27     C5 #5       3.322   -0.018    0.077   -0.095    0.000  3.599  0.028 
 H2 #27     O1 #8       2.648    0.226    0.536   -0.309    0.000  3.325  0.035 
 H2 #27     O22 #11     2.194    2.497    3.584   -1.087    0.000  3.368  0.034 
 H2 #27     O3 #12      2.561    0.382    0.765   -0.384    0.000  3.325  0.035 
 H2 #27     O5 #18      2.711    0.147    0.413   -0.266    0.000  3.325  0.035 
 H2 #27     N2 #22      2.523    1.179    1.799   -0.620    0.000  3.667  0.028 
 H2 #27     N3 #23      3.611   -0.028    0.034   -0.061    0.000  3.667  0.028 
 H2 #27     H1 #26      3.088   -0.020    0.013   -0.033    0.000  2.970  0.022 
 H3 #28     C1 #1       2.812    0.245    0.523   -0.278    0.000  3.599  0.028 
 H3 #28     C5 #5       2.774    0.300    0.603   -0.303    0.000  3.599  0.028 
 H3 #28     O2 #9       2.609    0.288    0.628   -0.340    0.000  3.325  0.035 
 H3 #28     O31 #13     2.196    2.475    3.556   -1.081    0.000  3.368  0.034 
 H3 #28     O4 #15      2.524    0.467    0.887   -0.421    0.000  3.325  0.035 
 H3 #28     O5 #18      3.291   -0.035    0.040   -0.075    0.000  3.325  0.035 
 H3 #28     N3 #23      2.508    1.250    1.892   -0.642    0.000  3.667  0.028 
 H3 #28     N4 #24      3.873   -0.025    0.014   -0.039    0.000  3.667  0.028 
 H3 #28     H1 #26      2.656   -0.003    0.087   -0.089    0.000  2.970  0.022 
 H3 #28     H2 #27      3.059   -0.021    0.015   -0.036    0.000  2.970  0.022 
 H4 #29     C1 #1       3.290   -0.014    0.086   -0.101    0.000  3.599  0.028 
 H4 #29     C2 #2       2.782    0.288    0.585   -0.298    0.000  3.599  0.028 
 H4 #29     C6 #6       2.820    0.234    0.507   -0.273    0.000  3.599  0.028 
 H4 #29     O3 #12      2.528    0.458    0.875   -0.417    0.000  3.325  0.035 
 H4 #29     O41 #16     2.200    2.436    3.505   -1.069    0.000  3.368  0.034 
 H4 #29     O42 #17     3.700   -0.027    0.010   -0.037    0.000  3.368  0.034 
 H4 #29     O5 #18      2.686    0.176    0.458   -0.282    0.000  3.325  0.035 
 H4 #29     N3 #23      3.913   -0.024    0.012   -0.036    0.000  3.667  0.028 
 H4 #29     N4 #24      2.508    1.254    1.897   -0.643    0.000  3.667  0.028 
 H4 #29     H2 #27      2.589    0.012    0.118   -0.106    0.000  2.970  0.022 
 H4 #29     H3 #28      3.030   -0.021    0.017   -0.038    0.000  2.970  0.022 
 H5 #30     C1 #1       2.610    0.664    1.112   -0.448    0.000  3.599  0.028 
 H5 #30     C2 #2       3.272   -0.012    0.092   -0.104    0.000  3.599  0.028 
 H5 #30     C3 #3       2.775    0.299    0.602   -0.303    0.000  3.599  0.028 
 H5 #30     O4 #15      2.663    0.205    0.504   -0.298    0.000  3.325  0.035 
 H5 #30     O6 #19      2.552    0.401    0.794   -0.393    0.000  3.325  0.035 
 H5 #30     N4 #24      3.819   -0.026    0.016   -0.042    0.000  3.667  0.028 
 H5 #30     N6 #25      3.910   -0.024    0.012   -0.036    0.000  3.667  0.028 
 H5 #30     H1 #26      2.388    0.117    0.295   -0.178    0.000  2.970  0.022 
 H5 #30     H3 #28      2.588    0.012    0.118   -0.106    0.000  2.970  0.022 
 H5 #30     H4 #29      3.092   -0.020    0.013   -0.033    0.000  2.970  0.022 
 H61 #31    C4 #4       2.784    0.285    0.581   -0.297    0.000  3.599  0.028 
 H61 #31    O4 #15      2.710    0.149    0.415   -0.266    0.000  3.325  0.035 
 H61 #31    O41 #16     2.829    0.075    0.289   -0.214    0.000  3.368  0.034 
 H61 #31    O42 #17     3.636   -0.029    0.013   -0.042    0.000  3.368  0.034 
 H61 #31    O5 #18      3.349   -0.035    0.032   -0.067    0.000  3.325  0.035 
 H61 #31    O62 #21     2.511    0.579    1.040   -0.461    0.000  3.368  0.034 
 H61 #31    N4 #24      2.856    0.254    0.534   -0.280    0.000  3.667  0.028 
 H61 #31    N6 #25      2.647    0.694    1.151   -0.456    0.000  3.667  0.028 
 H61 #31    H4 #29      3.124   -0.020    0.011   -0.031    0.000  2.970  0.022 
 H61 #31    H5 #30      2.523    0.034    0.159   -0.125    0.000  2.970  0.022 
 H62 #32    C4 #4       2.855    0.192    0.444   -0.252    0.000  3.599  0.028 
 H62 #32    O4 #15      3.523   -0.032    0.017   -0.048    0.000  3.325  0.035 
 H62 #32    O41 #16     3.052   -0.013    0.118   -0.131    0.000  3.368  0.034 
 H62 #32    O5 #18      2.592    0.319    0.674   -0.355    0.000  3.325  0.035 
 H62 #32    O62 #21     2.480    0.678    1.178   -0.499    0.000  3.368  0.034 
 H62 #32    N4 #24      3.639   -0.028    0.031   -0.058    0.000  3.667  0.028 
 H62 #32    N6 #25      2.617    0.791    1.282   -0.491    0.000  3.667  0.028 
 H62 #32    H4 #29      2.673   -0.006    0.080   -0.086    0.000  2.970  0.022 
 H62 #32    H5 #30      3.052   -0.021    0.015   -0.036    0.000  2.970  0.022 
 H71 #33    C1 #1       3.299   -0.015    0.084   -0.099    0.000  3.599  0.028 
 H72 #34    C1 #1       2.634    0.596    1.019   -0.423    0.000  3.599  0.028 
 H72 #34    O5 #18      3.267   -0.035    0.044   -0.079    0.000  3.325  0.035 
 H72 #34    H1 #26      2.350    0.154    0.351   -0.197    0.000  2.970  0.022 
 H73 #35    C1 #1       2.673    0.497    0.882   -0.385    0.000  3.599  0.028 
 H73 #35    C5 #5       3.836   -0.025    0.012   -0.037    0.000  3.599  0.028 
 H73 #35    O5 #18      2.565    0.373    0.753   -0.380    0.000  3.325  0.035 
 H73 #35    H1 #26      2.974   -0.022    0.021   -0.043    0.000  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


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

 New Subject Molecule:
                                                                       9832115511

 
 
 New Structure Name/Conformational Index: CILDOQ
 
 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>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 S1 #1        16    O1 #2         6    O2 #3         7    O3 #4         6
 O4 #5         7    N1 #6        10    N2 #7         9    N3 #8        10
 C1 #9         3    C2 #10        3    C3 #11        3    C4 #12        1
 C5 #13        1    C6 #14        3    H1 #15       28    H2 #16       28
 H3 #17       28    H4 #18       24    H5 #19        5    H6 #20        5
 H7 #21        5    H8 #22        5    H9 #23       24
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 S1 #1       S=C    O1 #2       OC=O   O2 #3       O=CO   O3 #4       OC=O
 O4 #5       O=CO   N1 #6       NC=S   N2 #7       N=C    N3 #8       NC=S
 C1 #9       C=SN   C2 #10      C=N    C3 #11      COO    C4 #12      CR  
 C5 #13      CR     C6 #14      COO    H1 #15      HNCS   H2 #16      HNCS
 H3 #17      HNCS   H4 #18      HOCO   H5 #19      HC     H6 #20      HC  
 H7 #21      HC     H8 #22      HC     H9 #23      HOCO
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 S1 #1     -0.380    O1 #2     -0.650    O2 #3     -0.570    O3 #4     -0.650
 O4 #5     -0.570    N1 #6     -0.368    N2 #7     -0.512    N3 #8     -0.800
 C1 #9      0.500    C2 #10     0.389    C3 #11     0.720    C4 #12     0.061
 C5 #13     0.061    C6 #14     0.659    H1 #15     0.370    H2 #16     0.370
 H3 #17     0.370    H4 #18     0.500    H5 #19     0.000    H6 #20     0.000
 H7 #21     0.000    H8 #22     0.000    H9 #23     0.500
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 S1 #1      0.000    O1 #2      0.000    O2 #3      0.000    O3 #4      0.000
 O4 #5      0.000    N1 #6      0.000    N2 #7      0.000    N3 #8      0.000
 C1 #9      0.000    C2 #10     0.000    C3 #11     0.000    C4 #12     0.000
 C5 #13     0.000    C6 #14     0.000    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
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)    -33.26989
 
 Bond Stretching          1.30046
 Angle Bending            9.58703
 Out-of-Plane Bending    -0.67929
 Stretch-Bend             0.48465
 Bond Torsion
     Rotatable Bonds      5.87473
     Ring Bonds           0.00000
     Total Torsion        5.87473
 Nonbonded
     vdW Repulsion       30.83613
     vdW Attraction     -18.15533
     Net vdW             12.68080
 Electrostatic          -62.51827
 
     RMS gradient =  3.86E-03 Kcal/A
 OPTIMOL>  # anal
 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 #9         16    3     0      1.658    1.665   -0.007     0.019     4.735
 O1 #2      C3 #11         6    3     0      1.344    1.355   -0.011     0.054     5.801
 O1 #2      H4 #18         6   24     0      0.985    0.981    0.004     0.007     7.403
 O2 #3      C3 #11         7    3     0      1.214    1.222   -0.008     0.068    12.950
 O3 #4      C6 #14         6    3     0      1.345    1.355   -0.010     0.040     5.801
 O3 #4      H9 #23         6   24     0      0.981    0.981    0.000     0.000     7.403
 O4 #5      C6 #14         7    3     0      1.218    1.222   -0.004     0.012    12.950
 N1 #6      N2 #7         10    9     0      1.365    1.347    0.018     0.104     4.480
 N1 #6      C1 #9         10    3     0      1.367    1.369   -0.002     0.002     5.829
 N1 #6      H1 #15        10   28     0      1.016    1.015    0.001     0.000     6.663
 N2 #7      C2 #10         9    3     0      1.305    1.290    0.015     0.168    10.077
 N3 #8      C1 #9         10    3     0      1.354    1.369   -0.015     0.103     5.829
 N3 #8      H2 #16        10   28     0      1.010    1.015   -0.005     0.011     6.663
 N3 #8      H3 #17        10   28     0      1.012    1.015   -0.003     0.005     6.663
 C2 #10     C3 #11         3    3     1      1.532    1.489    0.043     0.533     4.418
 C2 #10     C4 #12         3    1     0      1.507    1.492    0.015     0.067     4.190
 C4 #12     C5 #13         1    1     0      1.523    1.508    0.015     0.070     4.258
 C4 #12     H5 #19         1    5     0      1.095    1.093    0.002     0.001     4.766
 C4 #12     H6 #20         1    5     0      1.096    1.093    0.003     0.004     4.766
 C5 #13     C6 #14         1    3     0      1.502    1.492    0.010     0.028     4.190
 C5 #13     H7 #21         1    5     0      1.096    1.093    0.003     0.002     4.766
 C5 #13     H8 #22         1    5     0      1.096    1.093    0.003     0.003     4.766

      TOTAL BOND STRAIN ENERGY =     1.3005


 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
 -------------------------------------------------------------------------------------------------
 C3   O1 #2      H4     3    6   24    0     108.986    111.948     -2.962      0.114      0.583
 C6   O3 #4      H9     3    6   24    0     104.687    111.948     -7.261      0.708      0.583
 N2   N1 #6      C1     9   10    3    0     121.646    116.443      5.203      0.671      1.174
 N2   N1 #6      H1     9   10   28    0     121.944    114.501      7.443      0.865      0.751
 C1   N1 #6      H1     3   10   28    0     116.355    120.277     -3.922      0.199      0.575
 N1   N2 #7      C2    10    9    3    0     118.394    109.548      8.846      2.197      1.365
 C1   N3 #8      H2     3   10   28    0     117.072    120.277     -3.205      0.132      0.575
 C1   N3 #8      H3     3   10   28    0     118.760    120.277     -1.517      0.029      0.575
 H2   N3 #8      H3    28   10   28    0     118.425    115.630      2.795      0.073      0.435
 S1   C1 #9      N1    16    3   10    0     121.885    123.150     -1.265      0.036      1.005
 S1   C1 #9      N3    16    3   10    0     121.816    123.150     -1.334      0.040      1.005
 N1   C1 #9      N3    10    3   10    0     116.297    114.923      1.374      0.066      1.612
 N2   C2 #10     C3     9    3    3    1     115.713    115.704      0.009      0.000      1.050
 N2   C2 #10     C4     9    3    1    0     127.939    119.788      8.151      1.343      0.978
 C3   C2 #10     C4     3    3    1    1     116.328    114.612      1.716      0.077      1.214
 O1   C3 #11     O2     6    3    7    0     126.064    124.425      1.639      0.067      1.155
 O1   C3 #11     C2     6    3    3    1     111.029    103.030      7.999      1.238      0.935
 O2   C3 #11     C2     7    3    3    1     122.906    117.024      5.882      0.668      0.919
 C2   C4 #12     C5     3    1    1    0     110.014    107.517      2.497      0.104      0.777
 C2   C4 #12     H5     3    1    5    0     109.977    108.385      1.592      0.036      0.650
 C2   C4 #12     H6     3    1    5    0     109.430    108.385      1.045      0.015      0.650
 C5   C4 #12     H5     1    1    5    0     111.567    110.549      1.018      0.014      0.636
 C5   C4 #12     H6     1    1    5    0     110.240    110.549     -0.309      0.001      0.636
 H5   C4 #12     H6     5    1    5    0     105.511    108.836     -3.325      0.128      0.516
 C4   C5 #13     C6     1    1    3    0     111.032    107.517      3.515      0.205      0.777
 C4   C5 #13     H7     1    1    5    0     110.631    110.549      0.082      0.000      0.636
 C4   C5 #13     H8     1    1    5    0     109.792    110.549     -0.757      0.008      0.636
 C6   C5 #13     H7     3    1    5    0     108.137    108.385     -0.248      0.001      0.650
 C6   C5 #13     H8     3    1    5    0     108.749    108.385      0.364      0.002      0.650
 H7   C5 #13     H8     5    1    5    0     108.430    108.836     -0.406      0.002      0.516
 O3   C6 #14     O4     6    3    7    0     121.039    124.425     -3.386      0.297      1.155
 O3   C6 #14     C5     6    3    1    0     112.041    109.716      2.325      0.122      1.043
 O4   C6 #14     C5     7    3    1    0     126.905    124.410      2.495      0.126      0.938

     TOTAL ANGLE STRAIN ENERGY =     9.5870


 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
 -------------------------------------------------------------------------------------------------
 C3   O1 #2      H4     3    6   24    0     108.986     -2.962     -0.011      0.018      0.215
 H4   O1 #2      C3    24    6    3    0     108.986     -2.962      0.004     -0.002      0.064
 C6   O3 #4      H9     3    6   24    0     104.687     -7.261     -0.010      0.038      0.215
 H9   O3 #4      C6    24    6    3    0     104.687     -7.261      0.000      0.000      0.064
 N2   N1 #6      C1     9   10    3    0     121.646      5.203      0.018      0.072      0.300
 C1   N1 #6      N2     3   10    9    0     121.646      5.203     -0.002     -0.008      0.300
 N2   N1 #6      H1     9   10   28    0     121.944      7.443      0.018      0.102      0.300
 H1   N1 #6      N2    28   10    9    0     121.944      7.443      0.001      0.001      0.100
 C1   N1 #6      H1     3   10   28    0     116.355     -3.922     -0.002      0.003      0.137
 H1   N1 #6      C1    28   10    3    0     116.355     -3.922      0.001     -0.001      0.066
 N1   N2 #7      C2    10    9    3    0     118.394      8.846      0.018      0.122      0.300
 C2   N2 #7      N1     3    9   10    0     118.394      8.846      0.015      0.103      0.300
 C1   N3 #8      H2     3   10   28    0     117.072     -3.205     -0.015      0.017      0.137
 H2   N3 #8      C1    28   10    3    0     117.072     -3.205     -0.005      0.003      0.066
 C1   N3 #8      H3     3   10   28    0     118.760     -1.517     -0.015      0.008      0.137
 H3   N3 #8      C1    28   10    3    0     118.760     -1.517     -0.003      0.001      0.066
 H2   N3 #8      H3    28   10   28    0     118.425      2.795     -0.005     -0.003      0.081
 H3   N3 #8      H2    28   10   28    0     118.425      2.795     -0.003     -0.002      0.081
 S1   C1 #9      N1    16    3   10    0     121.885     -1.265     -0.007      0.012      0.500
 N1   C1 #9      S1    10    3   16    0     121.885     -1.265     -0.002      0.002      0.300
 S1   C1 #9      N3    16    3   10    0     121.816     -1.334     -0.007      0.012      0.500
 N3   C1 #9      S1    10    3   16    0     121.816     -1.334     -0.015      0.015      0.300
 N1   C1 #9      N3    10    3   10    0     116.297      1.374     -0.002     -0.008      1.050
 N3   C1 #9      N1    10    3   10    0     116.297      1.374     -0.015     -0.056      1.050
 N2   C2 #10     C3     9    3    3    1     115.713      0.009      0.015      0.000      0.300
 C3   C2 #10     N2     3    3    9    1     115.713      0.009      0.043      0.000      0.300
 N2   C2 #10     C4     9    3    1    0     127.939      8.151      0.015      0.095      0.300
 C4   C2 #10     N2     1    3    9    0     127.939      8.151      0.015      0.093      0.300
 C3   C2 #10     C4     3    3    1    2     116.328      1.716      0.043      0.027      0.145
 C4   C2 #10     C3     1    3    3    2     116.328      1.716      0.015      0.020      0.303
 O1   C3 #11     O2     6    3    7    0     126.064      1.639     -0.011     -0.023      0.494
 O2   C3 #11     O1     7    3    6    0     126.064      1.639     -0.008     -0.020      0.578
 O1   C3 #11     C2     6    3    3    1     111.029      7.999     -0.011     -0.151      0.668
 C2   C3 #11     O1     3    3    6    1     111.029      7.999      0.043      0.057      0.066
 O2   C3 #11     C2     7    3    3    1     122.906      5.882     -0.008     -0.109      0.866
 C2   C3 #11     O2     3    3    7    1     122.906      5.882      0.043     -0.059     -0.093
 C2   C4 #12     C5     3    1    1    0     110.014      2.497      0.015      0.009      0.092
 C5   C4 #12     C2     1    1    3    0     110.014      2.497      0.015      0.020      0.211
 C2   C4 #12     H5     3    1    5    0     109.977      1.592      0.015      0.009      0.157
 H5   C4 #12     C2     5    1    3    0     109.977      1.592      0.002      0.001      0.115
 C2   C4 #12     H6     3    1    5    0     109.430      1.045      0.015      0.006      0.157
 H6   C4 #12     C2     5    1    3    0     109.430      1.045      0.003      0.001      0.115
 C5   C4 #12     H5     1    1    5    0     111.567      1.018      0.015      0.009      0.227
 H5   C4 #12     C5     5    1    1    0     111.567      1.018      0.002      0.000      0.070
 C5   C4 #12     H6     1    1    5    0     110.240     -0.309      0.015     -0.003      0.227
 H6   C4 #12     C5     5    1    1    0     110.240     -0.309      0.003      0.000      0.070
 H5   C4 #12     H6     5    1    5    0     105.511     -3.325      0.002     -0.001      0.115
 H6   C4 #12     H5     5    1    5    0     105.511     -3.325      0.003     -0.003      0.115
 C4   C5 #13     C6     1    1    3    0     111.032      3.515      0.015      0.029      0.211
 C6   C5 #13     C4     3    1    1    0     111.032      3.515      0.010      0.008      0.092
 C4   C5 #13     H7     1    1    5    0     110.631      0.082      0.015      0.001      0.227
 H7   C5 #13     C4     5    1    1    0     110.631      0.082      0.003      0.000      0.070
 C4   C5 #13     H8     1    1    5    0     109.792     -0.757      0.015     -0.007      0.227
 H8   C5 #13     C4     5    1    1    0     109.792     -0.757      0.003      0.000      0.070
 C6   C5 #13     H7     3    1    5    0     108.137     -0.248      0.010     -0.001      0.157
 H7   C5 #13     C6     5    1    3    0     108.137     -0.248      0.003      0.000      0.115
 C6   C5 #13     H8     3    1    5    0     108.749      0.364      0.010      0.001      0.157
 H8   C5 #13     C6     5    1    3    0     108.749      0.364      0.003      0.000      0.115
 H7   C5 #13     H8     5    1    5    0     108.430     -0.406      0.003      0.000      0.115
 H8   C5 #13     H7     5    1    5    0     108.430     -0.406      0.003      0.000      0.115
 O3   C6 #14     O4     6    3    7    0     121.039     -3.386     -0.010      0.041      0.494
 O4   C6 #14     O3     7    3    6    0     121.039     -3.386     -0.004      0.017      0.578
 O3   C6 #14     C5     6    3    1    0     112.041      2.325     -0.010     -0.041      0.732
 C5   C6 #14     O3     1    3    6    0     112.041      2.325      0.010      0.019      0.338
 O4   C6 #14     C5     7    3    1    0     126.905      2.495     -0.004     -0.019      0.856
 C5   C6 #14     O4     1    3    7    0     126.905      2.495      0.010      0.009      0.154

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.4846


 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
 --------------------------------------------------------------------------------
 N2   N1   C1   H1 #15         9 10  3 28        -2.394      -0.003     -0.020
 N2   N1   H1   C1 #9          9 10 28  3         2.402      -0.003     -0.020
 C1   N1   H1   N2 #7          3 10 28  9        -2.274      -0.002     -0.020
 C1   N3   H2   H3 #17         3 10 28 28        23.526      -0.231     -0.019
 C1   N3   H3   H2 #16         3 10 28 28       -23.919      -0.238     -0.019
 H2   N3   H3   C1 #9         28 10 28  3        23.838      -0.237     -0.019
 S1   C1   N1   N3 #8         16  3 10 10        -0.453       0.001      0.130
 S1   C1   N3   N1 #6         16  3 10 10         0.452       0.001      0.130
 N1   C1   N3   S1 #1         10  3 10 16        -0.429       0.001      0.130
 N2   C2   C3   C4 #12         9  3  3  1        -1.354       0.005      0.130
 N2   C2   C4   C3 #11         9  3  1  3         1.547       0.007      0.130
 C3   C2   C4   N2 #7          3  3  1  9        -1.361       0.005      0.130
 O1   C3   O2   C2 #10         6  3  7  3         0.095       0.000      0.127
 O1   C3   C2   O2 #3          6  3  3  7        -0.083       0.000      0.127
 O2   C3   C2   O1 #2          7  3  3  6         0.092       0.000      0.127
 O3   C6   O4   C5 #13         6  3  7  1        -1.248       0.005      0.141
 O3   C6   C5   O4 #5          6  3  1  7         1.154       0.004      0.141
 O4   C6   C5   O3 #4          7  3  1  6        -1.338       0.006      0.141

     TOTAL OUT-OF-PLANE STRAIN ENERGY =    -0.6793


 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 #9      N1 #6      N2       16   3  10   9     0     177.619     0.010   0.000   6.000   0.000
 S1   C1 #9      N1 #6      H1       16   3  10  28     0       0.290     0.000   0.000   6.000   0.000
 S1   C1 #9      N3 #8      H2       16   3  10  28     0     162.288     0.555   0.000   6.000   0.000
 S1   C1 #9      N3 #8      H3       16   3  10  28     0       9.375     0.159   0.000   6.000   0.000
 O1   C3 #11     C2 #10     N2        6   3   3   9     1     -14.904     0.040   0.000   0.600   0.000
 O1   C3 #11     C2 #10     C4        6   3   3   1     1     166.607     0.008  -0.081  -0.125   0.132
 O2   C3 #11     O1 #2      H4        7   3   6  24     0    -178.107     0.007   1.662   6.152  -0.058
 O2   C3 #11     C2 #10     N2        7   3   3   9     1     165.195     0.039   0.000   0.600   0.000
 O2   C3 #11     C2 #10     C4        7   3   3   1     1     -13.294     1.109   1.053   1.327   0.000
 O3   C6 #14     C5 #13     C4        6   3   1   1     0     171.090     0.002  -0.117  -0.333   0.202
 O3   C6 #14     C5 #13     H7        6   3   1   5     0     -67.365    -0.519   0.000  -0.624   0.330
 O3   C6 #14     C5 #13     H8        6   3   1   5     0      50.185    -0.347   0.000  -0.624   0.330
 O4   C6 #14     O3 #4      H9        7   3   6  24     0       1.177     1.606   1.662   6.152  -0.058
 O4   C6 #14     C5 #13     C4        7   3   1   1     0     -10.353     1.124   0.825   0.139   0.325
 O4   C6 #14     C5 #13     H7        7   3   1   5     0     111.192    -0.721   0.659  -1.407   0.308
 O4   C6 #14     C5 #13     H8        7   3   1   5     0    -131.258    -0.401   0.659  -1.407   0.308
 N1   N2 #7      C2 #10     C3       10   9   3   3     0     179.760     0.000   0.000  16.000   0.000
 N1   N2 #7      C2 #10     C4       10   9   3   1     0      -1.957     0.019   0.000  16.000   0.000
 N1   C1 #9      N3 #8      H2       10   3  10  28     0     -18.216     1.361   0.000   3.495   1.291
 N1   C1 #9      N3 #8      H3       10   3  10  28     0    -171.130     0.151   0.000   3.495   1.291
 N2   N1 #6      C1 #9      N3        9  10   3  10     0      -1.877     0.006   0.000   6.000   0.000
 N2   C2 #10     C4 #12     C5        9   3   1   1     0     -86.603     0.522   0.000   0.400   0.300
 N2   C2 #10     C4 #12     H5        9   3   1   5     0      36.673     0.241   0.000   0.400   0.300
 N2   C2 #10     C4 #12     H6        9   3   1   5     0     152.137     0.221   0.000   0.400   0.300
 N3   C1 #9      N1 #6      H1       10   3  10  28     0    -179.205     0.001   0.000   3.495   1.291
 C1   N1 #6      N2 #7      C2        3  10   9   3     0     177.658     0.010   0.000   6.000   0.000
 C2   N2 #7      N1 #6      H1        3   9  10  28     0      -5.163     0.049   0.000   6.000   0.000
 C2   C3 #11     O1 #2      H4        3   3   6  24     2       1.995     1.761   1.663   4.073   0.094
 C2   C4 #12     C5 #13     C6        3   1   1   3     0     174.615    -0.022   0.443   0.000  -1.140
 C2   C4 #12     C5 #13     H7        3   1   1   5     0      54.540    -0.164  -0.256   0.058   0.000
 C2   C4 #12     C5 #13     H8        3   1   1   5     0     -65.097    -0.134  -0.256   0.058   0.000
 C3   C2 #10     C4 #12     C5        3   3   1   1     2      91.671     0.690   0.000   0.500   0.350
 C3   C2 #10     C4 #12     H5        3   3   1   5     2    -145.054     0.280   0.000   0.000   0.446
 C3   C2 #10     C4 #12     H6        3   3   1   5     2     -29.589     0.228   0.000   0.000   0.446
 C5   C6 #14     O3 #4      H9        1   3   6  24     0     179.830     0.000  -1.166   5.078  -0.545
 C6   C5 #13     C4 #12     H5        3   1   1   5     0      52.275    -0.170  -0.256   0.058   0.000
 C6   C5 #13     C4 #12     H6        3   1   1   5     0     -64.612    -0.136  -0.256   0.058   0.000
 H5   C4 #12     C5 #13     H7        5   1   1   5     0     -67.799    -0.980   0.284  -1.386   0.314
 H5   C4 #12     C5 #13     H8        5   1   1   5     0     172.564    -0.010   0.284  -1.386   0.314
 H6   C4 #12     C5 #13     H7        5   1   1   5     0     175.314    -0.004   0.284  -1.386   0.314
 H6   C4 #12     C5 #13     H8        5   1   1   5     0      55.677    -0.719   0.284  -1.386   0.314

   TOTAL TORSION STRAIN ENERGY =     5.8747


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

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
   -43.963    12.681    30.836   -18.155   -62.518     5.875

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 N1 #6      O1 #2       3.957   -0.064    0.035   -0.099   19.824  3.742  0.071 
 N2 #7      S1 #1       3.919   -0.040    0.395   -0.435   12.210  4.330  0.114 
 N2 #7      O1 #2       2.601    2.329    3.702   -1.373   31.270  3.682  0.073 
 N2 #7      O2 #3       3.513   -0.067    0.118   -0.186   20.399  3.655  0.072 
 N3 #8      N2 #7       2.684    2.596    4.052   -1.456   37.318  3.841  0.072 
 C2 #10     S1 #1       4.939   -0.085    0.026   -0.110   -9.839  4.387  0.120 
 C2 #10     O4 #5       4.304   -0.044    0.012   -0.056  -16.912  3.776  0.066 
 C2 #10     N3 #8       3.987   -0.069    0.059   -0.128  -25.596  3.938  0.070 
 C2 #10     C1 #9       3.557   -0.006    0.278   -0.284   13.431  3.984  0.068 
 C3 #11     N1 #6       3.677   -0.053    0.165   -0.218  -17.704  3.938  0.070 
 C4 #12     S1 #1       5.273   -0.059    0.010   -0.069   -1.446  4.372  0.118 
 C4 #12     O1 #2       3.727   -0.068    0.079   -0.147   -2.615  3.771  0.068 
 C4 #12     O2 #3       2.891    0.699    1.413   -0.714   -2.944  3.747  0.067 
 C4 #12     O3 #4       3.688   -0.067    0.090   -0.157   -2.642  3.771  0.068 
 C4 #12     O4 #5       2.824    0.971    1.802   -0.831   -3.013  3.747  0.067 
 C4 #12     N1 #6       2.882    1.379    2.392   -1.013   -1.907  3.914  0.070 
 C4 #12     C1 #9       4.246   -0.058    0.028   -0.086    2.358  3.961  0.068 
 C5 #13     O2 #3       3.445   -0.039    0.191   -0.230   -3.303  3.747  0.067 
 C5 #13     N1 #6       3.492   -0.005    0.289   -0.294   -2.105  3.914  0.070 
 C5 #13     N2 #7       3.309    0.087    0.469   -0.382   -2.316  3.867  0.069 
 C5 #13     C3 #11      3.373    0.100    0.485   -0.385    3.195  3.961  0.068 
 C6 #14     N1 #6       4.556   -0.043    0.010   -0.053  -17.484  3.938  0.070 
 C6 #14     C2 #10      3.817   -0.063    0.117   -0.179   16.511  3.984  0.068 
 H1 #15     S1 #1       2.739   -0.023    0.060   -0.083  -12.556  2.912  0.028 
 H1 #15     C2 #10      2.541    0.353    0.708   -0.355   13.834  3.299  0.033 
 H1 #15     C4 #12      2.547    0.311    0.650   -0.338    2.886  3.276  0.033 
 H1 #15     C5 #13      3.101   -0.028    0.066   -0.095    2.379  3.276  0.033 
 H2 #16     N1 #6       2.463   -0.015    0.035   -0.049  -13.493  2.602  0.017 
 H2 #16     N2 #7       2.304   -0.004    0.066   -0.070  -26.724  2.561  0.018 
 H2 #16     C2 #10      3.553   -0.028    0.012   -0.040   13.264  3.299  0.033 
 H3 #17     S1 #1       2.770   -0.025    0.052   -0.077  -12.418  2.912  0.028 
 H4 #18     N2 #7       1.993    0.163    0.343   -0.179  -41.605  2.561  0.018 
 H4 #18     C2 #10      2.270    1.392    2.123   -0.732   20.884  3.299  0.033 
 H5 #19     O4 #5       2.649    0.182    0.472   -0.290    0.000  3.280  0.036 
 H5 #19     N1 #6       2.647    0.523    0.930   -0.407    0.000  3.563  0.030 
 H5 #19     N2 #7       2.761    0.223    0.507   -0.285    0.000  3.489  0.031 
 H5 #19     C3 #11      3.437   -0.023    0.055   -0.079    0.000  3.633  0.027 
 H5 #19     C6 #14      2.707    0.465    0.834   -0.368    0.000  3.633  0.027 
 H5 #19     H1 #15      2.017    0.523    0.868   -0.346    0.000  2.792  0.021 
 H6 #20     O2 #3       2.577    0.290    0.636   -0.346    0.000  3.280  0.036 
 H6 #20     O4 #5       2.906    0.003    0.163   -0.159    0.000  3.280  0.036 
 H6 #20     N1 #6       3.863   -0.025    0.010   -0.035    0.000  3.563  0.030 
 H6 #20     N2 #7       3.341   -0.029    0.054   -0.083    0.000  3.489  0.031 
 H6 #20     C3 #11      2.644    0.622    1.051   -0.428    0.000  3.633  0.027 
 H6 #20     C6 #14      2.784    0.320    0.628   -0.308    0.000  3.633  0.027 
 H7 #21     O3 #4       2.674    0.191    0.481   -0.290    0.000  3.325  0.035 
 H7 #21     O4 #5       3.065   -0.028    0.085   -0.113    0.000  3.280  0.036 
 H7 #21     N1 #6       3.025    0.048    0.220   -0.172    0.000  3.563  0.030 
 H7 #21     N2 #7       3.093    0.002    0.139   -0.137    0.000  3.489  0.031 
 H7 #21     C2 #10      2.693    0.497    0.878   -0.381    0.000  3.633  0.027 
 H7 #21     C3 #11      3.772   -0.026    0.017   -0.043    0.000  3.633  0.027 
 H7 #21     H1 #15      2.699   -0.020    0.032   -0.053    0.000  2.792  0.021 
 H7 #21     H5 #19      2.577    0.015    0.124   -0.109    0.000  2.970  0.022 
 H7 #21     H6 #20      3.074   -0.021    0.014   -0.034    0.000  2.970  0.022 
 H8 #22     O2 #3       2.939   -0.006    0.142   -0.148    0.000  3.280  0.036 
 H8 #22     O3 #4       2.557    0.389    0.776   -0.387    0.000  3.325  0.035 
 H8 #22     O4 #5       3.169   -0.035    0.056   -0.091    0.000  3.280  0.036 
 H8 #22     N2 #7       3.721   -0.027    0.014   -0.041    0.000  3.489  0.031 
 H8 #22     C2 #10      2.765    0.350    0.672   -0.322    0.000  3.633  0.027 
 H8 #22     C3 #11      3.155    0.019    0.156   -0.137    0.000  3.633  0.027 
 H8 #22     H5 #19      3.075   -0.021    0.014   -0.034    0.000  2.970  0.022 
 H8 #22     H6 #20      2.469    0.060    0.204   -0.143    0.000  2.970  0.022 
 H9 #23     O4 #5       2.224   -0.009    0.061   -0.070  -31.208  2.443  0.019 
 H9 #23     C5 #13      3.183   -0.032    0.048   -0.080    2.349  3.276  0.033 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


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

 New Subject Molecule:
                                                                       9832115511

 
 
 New Structure Name/Conformational Index: CILWUP11

 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>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 N1 #1        38    N2 #2        38    N3 #3        38    C2 #4        37
 C3 #5        37    C1 #6        37    H1 #7         5    H2 #8         5
 H3 #9         5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 N1 #1       NPYD   N2 #2       NPYD   N3 #3       NPYD   C2 #4       CB  
 C3 #5       CB     C1 #6       CB     H1 #7       HC     H2 #8       HC  
 H3 #9       HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 N1 #1     -0.310    N2 #2      0.000    N3 #3     -0.310    C2 #4     -0.150
 C3 #5      0.160    C1 #6      0.160    H1 #7      0.150    H2 #8      0.150
 H3 #9      0.150
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 N1 #1      0.000    N2 #2      0.000    N3 #3      0.000    C2 #4      0.000
 C3 #5      0.000    C1 #6      0.000    H1 #7      0.000    H2 #8      0.000
 H3 #9      0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)      0.68501
 
 Bond Stretching          2.82927
 Angle Bending            3.93983
 Out-of-Plane Bending     0.00000
 Stretch-Bend            -2.42929
 Bond Torsion
     Rotatable Bonds      0.00000
     Ring Bonds           0.00000
     Total Torsion        0.00000
 Nonbonded
     vdW Repulsion       16.85946
     vdW Attraction      -6.11249
     Net vdW             10.74697
 Electrostatic          -14.40176
 
     RMS gradient =  1.89E-02 Kcal/A
 OPTIMOL>  # anal
 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      N2 #2         38   38     0      1.310    1.246    0.064     1.309     5.002
 N1 #1      C3 #5         38   37     0      1.346    1.333    0.013     0.066     5.737
 N2 #2      N3 #3         38   38     0      1.310    1.246    0.064     1.310     5.002
 N3 #3      C1 #6         38   37     0      1.346    1.333    0.013     0.066     5.737
 C2 #4      C3 #5         37   37     0      1.365    1.374   -0.009     0.034     5.573
 C2 #4      C1 #6         37   37     0      1.365    1.374   -0.009     0.035     5.573
 C2 #4      H2 #8         37    5     0      1.079    1.084   -0.005     0.009     5.306
 C3 #5      H3 #9         37    5     0      1.084    1.084    0.000     0.000     5.306
 C1 #6      H1 #7         37    5     0      1.084    1.084    0.000     0.000     5.306

      TOTAL BOND STRAIN ENERGY =     2.8293


 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
 -------------------------------------------------------------------------------------------------
 N2   N1 #1      C3    38   38   37    0     118.992    112.016      6.976      1.308      1.289
 N1   N2 #2      N3    38   38   38    0     121.989    118.516      3.473      0.347      1.343
 N2   N3 #3      C1    38   38   37    0     118.991    112.016      6.975      1.308      1.289
 C3   C2 #4      C1    37   37   37    0     114.149    119.977     -5.828      0.518      0.669
 C3   C2 #4      H2    37   37    5    0     122.926    120.571      2.355      0.067      0.563
 C1   C2 #4      H2    37   37    5    0     122.925    120.571      2.354      0.067      0.563
 N1   C3 #5      C2    38   37   37    0     122.939    126.139     -3.200      0.137      0.596
 N1   C3 #5      H3    38   37    5    0     115.140    115.588     -0.448      0.003      0.693
 C2   C3 #5      H3    37   37    5    0     121.921    120.571      1.350      0.022      0.563
 N3   C1 #6      C2    38   37   37    0     122.940    126.139     -3.199      0.137      0.596
 N3   C1 #6      H1    38   37    5    0     115.138    115.588     -0.450      0.003      0.693
 C2   C1 #6      H1    37   37    5    0     121.923    120.571      1.352      0.022      0.563

     TOTAL ANGLE STRAIN ENERGY =     3.9398


 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
 -------------------------------------------------------------------------------------------------
 N2   N1 #1      C3    38   38   37    0     118.992      6.976      0.064     -1.272     -1.130
 C3   N1 #1      N2    37   38   38    0     118.992      6.976      0.013     -0.037     -0.164
 N1   N2 #2      N3    38   38   38    0     121.989      3.473      0.064      0.168      0.300
 N3   N2 #2      N1    38   38   38    0     121.989      3.473      0.064      0.168      0.300
 N2   N3 #3      C1    38   38   37    0     118.991      6.975      0.064     -1.272     -1.130
 C1   N3 #3      N2    37   38   38    0     118.991      6.975      0.013     -0.037     -0.164
 C3   C2 #4      C1    37   37   37    0     114.149     -5.828     -0.009     -0.055     -0.411
 C1   C2 #4      C3    37   37   37    0     114.149     -5.828     -0.009     -0.055     -0.411
 C3   C2 #4      H2    37   37    5    0     122.926      2.355     -0.009     -0.014      0.250
 H2   C2 #4      C3     5   37   37    0     122.926      2.355     -0.005     -0.008      0.279
 C1   C2 #4      H2    37   37    5    0     122.925      2.354     -0.009     -0.014      0.250
 H2   C2 #4      C1     5   37   37    0     122.925      2.354     -0.005     -0.008      0.279
 N1   C3 #5      C2    38   37   37    0     122.939     -3.200      0.013      0.048     -0.466
 C2   C3 #5      N1    37   37   38    0     122.939     -3.200     -0.009     -0.031     -0.424
 N1   C3 #5      H3    38   37    5    0     115.140     -0.448      0.013     -0.006      0.389
 H3   C3 #5      N1     5   37   38    0     115.140     -0.448      0.000      0.000      0.267
 C2   C3 #5      H3    37   37    5    0     121.921      1.350     -0.009     -0.008      0.250
 H3   C3 #5      C2     5   37   37    0     121.921      1.350      0.000      0.000      0.279
 N3   C1 #6      C2    38   37   37    0     122.940     -3.199      0.013      0.048     -0.466
 C2   C1 #6      N3    37   37   38    0     122.940     -3.199     -0.009     -0.031     -0.424
 N3   C1 #6      H1    38   37    5    0     115.138     -0.450      0.013     -0.006      0.389
 H1   C1 #6      N3     5   37   38    0     115.138     -0.450      0.000      0.000      0.267
 C2   C1 #6      H1    37   37    5    0     121.923      1.352     -0.009     -0.008      0.250
 H1   C1 #6      C2     5   37   37    0     121.923      1.352      0.000      0.000      0.279

     TOTAL STRETCH-BEND STRAIN ENERGY =    -2.4293


 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   C2   C1   H2 #8         37 37 37  5         0.000       0.000      0.015
 C3   C2   H2   C1 #6         37 37  5 37         0.000       0.000      0.015
 C1   C2   H2   C3 #5         37 37  5 37         0.000       0.000      0.015
 N1   C3   C2   H3 #9         38 37 37  5         0.000       0.000      0.046
 N1   C3   H3   C2 #4         38 37  5 37         0.000       0.000      0.046
 C2   C3   H3   N1 #1         37 37  5 38         0.000       0.000      0.046
 N3   C1   C2   H1 #7         38 37 37  5         0.000       0.000      0.046
 N3   C1   H1   C2 #4         38 37  5 37         0.000       0.000      0.046
 C2   C1   H1   N3 #3         37 37  5 38         0.000       0.000      0.046

     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
 ------------------------------------------------------------------------------------------------------
 N1   N2 #2      N3 #3      C1       38  38  38  37     0       0.000     0.000   0.000   7.000   0.000
 N1   C3 #5      C2 #4      C1       38  37  37  37     0       0.000     0.000   0.000   7.000   0.000
 N1   C3 #5      C2 #4      H2       38  37  37   5     0     179.999     0.000   0.000   7.000   0.000
 N2   N1 #1      C3 #5      C2       38  38  37  37     0       0.000     0.000   0.000   7.000   0.000
 N2   N1 #1      C3 #5      H3       38  38  37   5     0     179.999     0.000   0.000   7.000   0.000
 N2   N3 #3      C1 #6      C2       38  38  37  37     0       0.000     0.000   0.000   7.000   0.000
 N2   N3 #3      C1 #6      H1       38  38  37   5     0     180.000     0.000   0.000   7.000   0.000
 N3   N2 #2      N1 #1      C3       38  38  38  37     0       0.000     0.000   0.000   7.000   0.000
 N3   C1 #6      C2 #4      C3       38  37  37  37     0       0.000     0.000   0.000   7.000   0.000
 N3   C1 #6      C2 #4      H2       38  37  37   5     0    -179.999     0.000   0.000   7.000   0.000
 C3   C2 #4      C1 #6      H1       37  37  37   5     0    -180.000     0.000   0.000   7.000   0.000
 C1   C2 #4      C3 #5      H3       37  37  37   5     0    -179.999     0.000   0.000   7.000   0.000
 H1   C1 #6      C2 #4      H2        5  37  37   5     0       0.001     0.000   0.000   7.000   0.000
 H2   C2 #4      C3 #5      H3        5  37  37   5     0       0.000     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
    -3.655    10.747    16.859    -6.112   -14.402     0.000

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C2 #4      N2 #2       2.723    3.059    4.609   -1.550    0.000  3.995  0.065 
 C3 #5      N3 #3       2.657    3.894    5.703   -1.809   -4.563  3.995  0.065 
 C1 #6      N1 #1       2.657    3.894    5.703   -1.809   -4.563  3.995  0.065 
 H1 #7      N1 #1       3.738   -0.026    0.011   -0.038   -4.076  3.450  0.032 
 H1 #7      N2 #2       3.238   -0.026    0.071   -0.097    0.000  3.450  0.032 
 H1 #7      C3 #5       3.305    0.014    0.135   -0.121    1.782  3.793  0.025 
 H2 #8      N1 #1       3.368   -0.031    0.043   -0.075   -3.389  3.450  0.032 
 H2 #8      N3 #3       3.368   -0.031    0.043   -0.075   -3.389  3.450  0.032 
 H2 #8      H1 #7       2.525    0.034    0.158   -0.124    2.177  2.970  0.022 
 H3 #9      N2 #2       3.238   -0.026    0.071   -0.097    0.000  3.450  0.032 
 H3 #9      N3 #3       3.738   -0.026    0.011   -0.038   -4.076  3.450  0.032 
 H3 #9      C1 #6       3.305    0.014    0.135   -0.121    1.782  3.793  0.025 
 H3 #9      H2 #8       2.525    0.034    0.158   -0.124    2.177  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


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

 New Subject Molecule:
                                                                       9832115511

 
 
 New Structure Name/Conformational Index: CIMRUL10

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

 RING  2 HAS   1 SUBRINGS
  SUBRING           1 IS A 3-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>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 CL1 #1       12    O1 #2         7    O2 #3         7    O3 #4         6
 N1 #5        10    C1 #6        22    C2 #7        22    C3 #8        22
 C4 #9         3    C5 #10       37    C6 #11       37    C7 #12       37
 C8 #13       37    C9 #14       37    C10 #15      37    C11 #16       3
 C12 #17       1    H1 #18        5    H2 #19        5    H3 #20        5
 H4 #21       28    H5 #22        5    H6 #23        5    H7 #24        5
 H8 #25        5    H9 #26        5    H10 #27       5    H11 #28       5
 H12 #29       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 CL1 #1      CL     O1 #2       O=CN   O2 #3       O=CO   O3 #4       OC=O
 N1 #5       NC=O   C1 #6       CR3R   C2 #7       CR3R   C3 #8       CR3R
 C4 #9       C=ON   C5 #10      CB     C6 #11      CB     C7 #12      CB  
 C8 #13      CB     C9 #14      CB     C10 #15     CB     C11 #16     COO 
 C12 #17     CR     H1 #18      HC     H2 #19      HC     H3 #20      HC  
 H4 #21      HNCO   H5 #22      HC     H6 #23      HC     H7 #24      HC  
 H8 #25      HC     H9 #26      HC     H10 #27     HC     H11 #28     HC  
 H12 #29     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 CL1 #1    -0.227    O1 #2     -0.570    O2 #3     -0.570    O3 #4     -0.430
 N1 #5     -0.579    C1 #6      0.149    C2 #7      0.127    C3 #8     -0.200
 C4 #9      0.544    C5 #10     0.086    C6 #11    -0.150    C7 #12    -0.150
 C8 #13    -0.150    C9 #14    -0.150    C10 #15   -0.150    C11 #16    0.720
 C12 #17    0.280    H1 #18     0.100    H2 #19     0.100    H3 #20     0.100
 H4 #21     0.370    H5 #22     0.150    H6 #23     0.150    H7 #24     0.150
 H8 #25     0.150    H9 #26     0.150    H10 #27    0.000    H11 #28    0.000
 H12 #29    0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 CL1 #1     0.000    O1 #2      0.000    O2 #3      0.000    O3 #4      0.000
 N1 #5      0.000    C1 #6      0.000    C2 #7      0.000    C3 #8      0.000
 C4 #9      0.000    C5 #10     0.000    C6 #11     0.000    C7 #12     0.000
 C8 #13     0.000    C9 #14     0.000    C10 #15    0.000    C11 #16    0.000
 C12 #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
 H12 #29    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     39.87555
 
 Bond Stretching          3.33912
 Angle Bending            4.32390
 Out-of-Plane Bending    -0.85361
 Stretch-Bend            -0.42321
 Bond Torsion
     Rotatable Bonds      5.58412
     Ring Bonds           4.98963
     Total Torsion       10.57375
 Nonbonded
     vdW Repulsion       54.19972
     vdW Attraction     -29.49804
     Net vdW             24.70168
 Electrostatic           -1.78608
 
     RMS gradient =  2.37E-02 Kcal/A
 OPTIMOL>  # anal
 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
 ----------------------------------------------------------------------------------------
 CL1 #1     C2 #7         12   22     0      1.742    1.750   -0.008     0.014     3.056
 O1 #2      C4 #9          7    3     0      1.225    1.222    0.003     0.009    12.950
 O2 #3      C11 #16        7    3     0      1.223    1.222    0.001     0.001    12.950
 O3 #4      C11 #16        6    3     0      1.366    1.355    0.011     0.046     5.801
 O3 #4      C12 #17        6    1     0      1.427    1.418    0.009     0.030     5.047
 N1 #5      C1 #6         10   22     0      1.462    1.418    0.044     0.640     4.970
 N1 #5      C4 #9         10    3     0      1.382    1.369    0.013     0.072     5.829
 N1 #5      H4 #21        10   28     0      1.014    1.015   -0.001     0.000     6.663
 C1 #6      C2 #7         22   22     0      1.521    1.499    0.022     0.138     3.969
 C1 #6      C3 #8         22   22     0      1.524    1.499    0.025     0.174     3.969
 C1 #6      C11 #16       22    3     0      1.509    1.465    0.044     0.587     4.593
 C2 #7      C3 #8         22   22     0      1.490    1.499   -0.009     0.021     3.969
 C2 #7      H3 #20        22    5     0      1.082    1.082    0.000     0.000     5.191
 C3 #8      H1 #18        22    5     0      1.083    1.082    0.001     0.001     5.191
 C3 #8      H2 #19        22    5     0      1.085    1.082    0.003     0.003     5.191
 C4 #9      C5 #10         3   37     1      1.489    1.457    0.032     0.310     4.488
 C5 #10     C6 #11        37   37     0      1.401    1.374    0.027     0.269     5.573
 C5 #10     C10 #15       37   37     0      1.401    1.374    0.027     0.286     5.573
 C6 #11     C7 #12        37   37     0      1.396    1.374    0.022     0.181     5.573
 C6 #11     H5 #22        37    5     0      1.089    1.084    0.005     0.008     5.306
 C7 #12     C8 #13        37   37     0      1.394    1.374    0.020     0.158     5.573
 C7 #12     H6 #23        37    5     0      1.087    1.084    0.003     0.004     5.306
 C8 #13     C9 #14        37   37     0      1.395    1.374    0.021     0.169     5.573
 C8 #13     H7 #24        37    5     0      1.088    1.084    0.004     0.005     5.306
 C9 #14     C10 #15       37   37     0      1.397    1.374    0.023     0.204     5.573
 C9 #14     H8 #25        37    5     0      1.088    1.084    0.004     0.005     5.306
 C10 #15    H9 #26        37    5     0      1.086    1.084    0.002     0.002     5.306
 C12 #17    H10 #27        1    5     0      1.095    1.093    0.002     0.001     4.766
 C12 #17    H11 #28        1    5     0      1.093    1.093    0.000     0.000     4.766
 C12 #17    H12 #29        1    5     0      1.095    1.093    0.002     0.001     4.766

      TOTAL BOND STRAIN ENERGY =     3.3391


 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
 -------------------------------------------------------------------------------------------------
 C11  O3 #4      C12    3    6    1    0     113.365    108.055      5.310      0.549      0.923
 C1   N1 #5      C4    22   10    3    0     120.681    120.929     -0.248      0.001      0.975
 C1   N1 #5      H4    22   10   28    0     115.297    119.583     -4.286      0.251      0.605
 C4   N1 #5      H4     3   10   28    0     117.212    120.277     -3.065      0.121      0.575
 N1   C1 #6      C2    10   22   22    0     116.842    121.411     -4.569      0.433      0.916
 N1   C1 #6      C3    10   22   22    0     118.977    121.411     -2.434      0.121      0.916
 N1   C1 #6      C11   10   22    3    0     114.976    117.750     -2.774      0.170      0.987
 C2   C1 #6      C3    22   22   22    3      58.596     60.000     -1.404      0.007      0.171
 C2   C1 #6      C11   22   22    3    0     117.834    119.252     -1.418      0.038      0.861
 C3   C1 #6      C11   22   22    3    0     118.090    119.252     -1.162      0.026      0.861
 CL1  C2 #7      C1    12   22   22    0     122.029    117.971      4.058      0.324      0.925
 CL1  C2 #7      C3    12   22   22    0     119.844    117.971      1.873      0.070      0.925
 CL1  C2 #7      H3    12   22    5    0     110.083    109.865      0.218      0.001      0.620
 C1   C2 #7      C3    22   22   22    3      60.796     60.000      0.796      0.002      0.171
 C1   C2 #7      H3    22   22    5    0     118.682    117.875      0.807      0.008      0.583
 C3   C2 #7      H3    22   22    5    0     117.809    117.875     -0.066      0.000      0.583
 C1   C3 #8      C2    22   22   22    3      60.608     60.000      0.608      0.001      0.171
 C1   C3 #8      H1    22   22    5    0     117.820    117.875     -0.055      0.000      0.583
 C1   C3 #8      H2    22   22    5    0     117.919    117.875      0.044      0.000      0.583
 C2   C3 #8      H1    22   22    5    0     118.450    117.875      0.575      0.004      0.583
 C2   C3 #8      H2    22   22    5    0     119.073    117.875      1.198      0.018      0.583
 H1   C3 #8      H2     5   22    5    0     113.328    114.938     -1.610      0.014      0.242
 O1   C4 #9      N1     7    3   10    0     123.554    127.152     -3.598      0.264      0.907
 O1   C4 #9      C5     7    3   37    1     120.293    119.968      0.325      0.002      0.734
 N1   C4 #9      C5    10    3   37    1     116.130    112.495      3.635      0.311      1.101
 C4   C5 #10     C6     3   37   37    1     118.308    114.475      3.833      0.250      0.798
 C4   C5 #10     C10    3   37   37    1     122.050    114.475      7.575      0.951      0.798
 C6   C5 #10     C10   37   37   37    0     119.633    119.977     -0.344      0.002      0.669
 C5   C6 #11     C7    37   37   37    0     120.194    119.977      0.217      0.001      0.669
 C5   C6 #11     H5    37   37    5    0     120.192    120.571     -0.379      0.002      0.563
 C7   C6 #11     H5    37   37    5    0     119.614    120.571     -0.957      0.011      0.563
 C6   C7 #12     C8    37   37   37    0     119.978    119.977      0.001      0.000      0.669
 C6   C7 #12     H6    37   37    5    0     119.911    120.571     -0.660      0.005      0.563
 C8   C7 #12     H6    37   37    5    0     120.110    120.571     -0.461      0.003      0.563
 C7   C8 #13     C9    37   37   37    0     120.112    119.977      0.135      0.000      0.669
 C7   C8 #13     H7    37   37    5    0     119.881    120.571     -0.690      0.006      0.563
 C9   C8 #13     H7    37   37    5    0     120.004    120.571     -0.567      0.004      0.563
 C8   C9 #14     C10   37   37   37    0     120.125    119.977      0.148      0.000      0.669
 C8   C9 #14     H8    37   37    5    0     119.791    120.571     -0.780      0.008      0.563
 C10  C9 #14     H8    37   37    5    0     120.081    120.571     -0.490      0.003      0.563
 C5   C10 #15    C9    37   37   37    0     119.946    119.977     -0.031      0.000      0.669
 C5   C10 #15    H9    37   37    5    0     121.360    120.571      0.789      0.008      0.563
 C9   C10 #15    H9    37   37    5    0     118.671    120.571     -1.900      0.045      0.563
 O2   C11 #16    O3     7    3    6    0     125.706    124.425      1.281      0.041      1.155
 O2   C11 #16    C1     7    3   22    0     123.473    121.851      1.622      0.062      1.093
 O3   C11 #16    C1     6    3   22    0     110.817    110.826     -0.009      0.000      1.276
 O3   C12 #17    H10    6    1    5    0     110.544    108.577      1.967      0.065      0.781
 O3   C12 #17    H11    6    1    5    0     108.032    108.577     -0.545      0.005      0.781
 O3   C12 #17    H12    6    1    5    0     110.550    108.577      1.973      0.066      0.781
 H10  C12 #17    H11    5    1    5    0     108.399    108.836     -0.437      0.002      0.516
 H10  C12 #17    H12    5    1    5    0     110.824    108.836      1.988      0.044      0.516
 H11  C12 #17    H12    5    1    5    0     108.396    108.836     -0.440      0.002      0.516

     TOTAL ANGLE STRAIN ENERGY =     4.3239


 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
 -------------------------------------------------------------------------------------------------
 C11  O3 #4      C12    3    6    1    0     113.365      5.310      0.011      0.035      0.252
 C12  O3 #4      C11    1    6    3    0     113.365      5.310      0.009     -0.019     -0.153
 C1   N1 #5      C4    22   10    3    0     120.681     -0.248      0.044     -0.008      0.300
 C4   N1 #5      C1     3   10   22    0     120.681     -0.248      0.013     -0.002      0.300
 C1   N1 #5      H4    22   10   28    0     115.297     -4.286      0.044     -0.143      0.300
 H4   N1 #5      C1    28   10   22    0     115.297     -4.286     -0.001      0.001      0.100
 C4   N1 #5      H4     3   10   28    0     117.212     -3.065      0.013     -0.014      0.137
 H4   N1 #5      C4    28   10    3    0     117.212     -3.065     -0.001      0.000      0.066
 N1   C1 #6      C2    10   22   22    0     116.842     -4.569      0.044     -0.152      0.300
 C2   C1 #6      N1    22   22   10    0     116.842     -4.569      0.022     -0.077      0.300
 N1   C1 #6      C3    10   22   22    0     118.977     -2.434      0.044     -0.081      0.300
 C3   C1 #6      N1    22   22   10    0     118.977     -2.434      0.025     -0.046      0.300
 N1   C1 #6      C11   10   22    3    0     114.976     -2.774      0.044     -0.092      0.300
 C11  C1 #6      N1     3   22   10    0     114.976     -2.774      0.044     -0.092      0.300
 C2   C1 #6      C11   22   22    3    0     117.834     -1.418      0.022     -0.024      0.300
 C11  C1 #6      C2     3   22   22    0     117.834     -1.418      0.044     -0.047      0.300
 C3   C1 #6      C11   22   22    3    0     118.090     -1.162      0.025     -0.022      0.300
 C11  C1 #6      C3     3   22   22    0     118.090     -1.162      0.044     -0.039      0.300
 CL1  C2 #7      C1    12   22   22    0     122.029      4.058     -0.008     -0.040      0.500
 C1   C2 #7      CL1   22   22   12    0     122.029      4.058      0.022      0.069      0.300
 CL1  C2 #7      C3    12   22   22    0     119.844      1.873     -0.008     -0.019      0.500
 C3   C2 #7      CL1   22   22   12    0     119.844      1.873     -0.009     -0.012      0.300
 CL1  C2 #7      H3    12   22    5    0     110.083      0.218     -0.008     -0.002      0.350
 H3   C2 #7      CL1    5   22   12    0     110.083      0.218      0.000      0.000      0.050
 C1   C2 #7      H3    22   22    5    0     118.682      0.807      0.022      0.005      0.108
 H3   C2 #7      C1     5   22   22    0     118.682      0.807      0.000      0.000      0.181
 C3   C2 #7      H3    22   22    5    0     117.809     -0.066     -0.009      0.000      0.108
 H3   C2 #7      C3     5   22   22    0     117.809     -0.066      0.000      0.000      0.181
 C1   C3 #8      H1    22   22    5    0     117.820     -0.055      0.025      0.000      0.108
 H1   C3 #8      C1     5   22   22    0     117.820     -0.055      0.001      0.000      0.181
 C1   C3 #8      H2    22   22    5    0     117.919      0.044      0.025      0.000      0.108
 H2   C3 #8      C1     5   22   22    0     117.919      0.044      0.003      0.000      0.181
 C2   C3 #8      H1    22   22    5    0     118.450      0.575     -0.009     -0.001      0.108
 H1   C3 #8      C2     5   22   22    0     118.450      0.575      0.001      0.000      0.181
 C2   C3 #8      H2    22   22    5    0     119.073      1.198     -0.009     -0.003      0.108
 H2   C3 #8      C2     5   22   22    0     119.073      1.198      0.003      0.001      0.181
 H1   C3 #8      H2     5   22    5    0     113.328     -1.610      0.001     -0.001      0.254
 H2   C3 #8      H1     5   22    5    0     113.328     -1.610      0.003     -0.003      0.254
 O1   C4 #9      N1     7    3   10    0     123.554     -3.598      0.003     -0.022      0.771
 N1   C4 #9      O1    10    3    7    0     123.554     -3.598      0.013     -0.042      0.353
 O1   C4 #9      C5     7    3   37    2     120.293      0.325      0.003      0.002      0.707
 C5   C4 #9      O1    37    3    7    2     120.293      0.325      0.032      0.000      0.007
 N1   C4 #9      C5    10    3   37    2     116.130      3.635      0.013      0.036      0.300
 C5   C4 #9      N1    37    3   10    2     116.130      3.635      0.032      0.088      0.300
 C4   C5 #10     C6     3   37   37    1     118.308      3.833      0.032      0.055      0.179
 C6   C5 #10     C4    37   37    3    1     118.308      3.833      0.027      0.056      0.217
 C4   C5 #10     C10    3   37   37    1     122.050      7.575      0.032      0.109      0.179
 C10  C5 #10     C4    37   37    3    1     122.050      7.575      0.027      0.113      0.217
 C6   C5 #10     C10   37   37   37    0     119.633     -0.344      0.027      0.009     -0.411
 C10  C5 #10     C6    37   37   37    0     119.633     -0.344      0.027      0.010     -0.411
 C5   C6 #11     C7    37   37   37    0     120.194      0.217      0.027     -0.006     -0.411
 C7   C6 #11     C5    37   37   37    0     120.194      0.217      0.022     -0.005     -0.411
 C5   C6 #11     H5    37   37    5    0     120.192     -0.379      0.027     -0.006      0.250
 H5   C6 #11     C5     5   37   37    0     120.192     -0.379      0.005     -0.001      0.279
 C7   C6 #11     H5    37   37    5    0     119.614     -0.957      0.022     -0.013      0.250
 H5   C6 #11     C7     5   37   37    0     119.614     -0.957      0.005     -0.003      0.279
 C6   C7 #12     C8    37   37   37    0     119.978      0.001      0.022      0.000     -0.411
 C8   C7 #12     C6    37   37   37    0     119.978      0.001      0.020      0.000     -0.411
 C6   C7 #12     H6    37   37    5    0     119.911     -0.660      0.022     -0.009      0.250
 H6   C7 #12     C6     5   37   37    0     119.911     -0.660      0.003     -0.002      0.279
 C8   C7 #12     H6    37   37    5    0     120.110     -0.461      0.020     -0.006      0.250
 H6   C7 #12     C8     5   37   37    0     120.110     -0.461      0.003     -0.001      0.279
 C7   C8 #13     C9    37   37   37    0     120.112      0.135      0.020     -0.003     -0.411
 C9   C8 #13     C7    37   37   37    0     120.112      0.135      0.021     -0.003     -0.411
 C7   C8 #13     H7    37   37    5    0     119.881     -0.690      0.020     -0.009      0.250
 H7   C8 #13     C7     5   37   37    0     119.881     -0.690      0.004     -0.002      0.279
 C9   C8 #13     H7    37   37    5    0     120.004     -0.567      0.021     -0.007      0.250
 H7   C8 #13     C9     5   37   37    0     120.004     -0.567      0.004     -0.001      0.279
 C8   C9 #14     C10   37   37   37    0     120.125      0.148      0.021     -0.003     -0.411
 C10  C9 #14     C8    37   37   37    0     120.125      0.148      0.023     -0.004     -0.411
 C8   C9 #14     H8    37   37    5    0     119.791     -0.780      0.021     -0.010      0.250
 H8   C9 #14     C8     5   37   37    0     119.791     -0.780      0.004     -0.002      0.279
 C10  C9 #14     H8    37   37    5    0     120.081     -0.490      0.023     -0.007      0.250
 H8   C9 #14     C10    5   37   37    0     120.081     -0.490      0.004     -0.001      0.279
 C5   C10 #15    C9    37   37   37    0     119.946     -0.031      0.027      0.001     -0.411
 C9   C10 #15    C5    37   37   37    0     119.946     -0.031      0.023      0.001     -0.411
 C5   C10 #15    H9    37   37    5    0     121.360      0.789      0.027      0.014      0.250
 H9   C10 #15    C5     5   37   37    0     121.360      0.789      0.002      0.001      0.279
 C9   C10 #15    H9    37   37    5    0     118.671     -1.900      0.023     -0.028      0.250
 H9   C10 #15    C9     5   37   37    0     118.671     -1.900      0.002     -0.003      0.279
 O2   C11 #16    O3     7    3    6    0     125.706      1.281      0.001      0.002      0.578
 O3   C11 #16    O2     6    3    7    0     125.706      1.281      0.011      0.017      0.494
 O2   C11 #16    C1     7    3   22    0     123.473      1.622      0.001      0.001      0.300
 C1   C11 #16    O2    22    3    7    0     123.473      1.622      0.044      0.054      0.300
 O3   C11 #16    C1     6    3   22    0     110.817     -0.009      0.011      0.000      0.300
 C1   C11 #16    O3    22    3    6    0     110.817     -0.009      0.044      0.000      0.300
 O3   C12 #17    H10    6    1    5    0     110.544      1.967      0.009      0.020      0.436
 H10  C12 #17    O3     5    1    6    0     110.544      1.967      0.002      0.000      0.013
 O3   C12 #17    H11    6    1    5    0     108.032     -0.545      0.009     -0.006      0.436
 H11  C12 #17    O3     5    1    6    0     108.032     -0.545      0.000      0.000      0.013
 O3   C12 #17    H12    6    1    5    0     110.550      1.973      0.009      0.020      0.436
 H12  C12 #17    O3     5    1    6    0     110.550      1.973      0.002      0.000      0.013
 H10  C12 #17    H11    5    1    5    0     108.399     -0.437      0.002      0.000      0.115
 H11  C12 #17    H10    5    1    5    0     108.399     -0.437      0.000      0.000      0.115
 H10  C12 #17    H12    5    1    5    0     110.824      1.988      0.002      0.001      0.115
 H12  C12 #17    H10    5    1    5    0     110.824      1.988      0.002      0.001      0.115
 H11  C12 #17    H12    5    1    5    0     108.396     -0.440      0.000      0.000      0.115
 H12  C12 #17    H11    5    1    5    0     108.396     -0.440      0.002      0.000      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.4232


 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   H4 #21        22 10  3 28       -26.622      -0.311     -0.020
 C1   N1   H4   C4 #9         22 10 28  3        25.230      -0.279     -0.020
 C4   N1   H4   C1 #6          3 10 28 22       -25.680      -0.289     -0.020
 O1   C4   N1   C5 #10         7  3 10 37         1.556       0.006      0.116
 O1   C4   C5   N1 #5          7  3 37 10        -1.502       0.006      0.116
 N1   C4   C5   O1 #2         10  3 37  7         1.444       0.005      0.116
 C4   C5   C6   C10 #15        3 37 37 37         0.905       0.000      0.027
 C4   C5   C10  C6 #11         3 37 37 37        -0.940       0.001      0.027
 C6   C5   C10  C4 #9         37 37 37  3         0.917       0.000      0.027
 C5   C6   C7   H5 #22        37 37 37  5         0.073       0.000      0.015
 C5   C6   H5   C7 #12        37 37  5 37        -0.073       0.000      0.015
 C7   C6   H5   C5 #10        37 37  5 37         0.072       0.000      0.015
 C6   C7   C8   H6 #23        37 37 37  5        -0.250       0.000      0.015
 C6   C7   H6   C8 #13        37 37  5 37         0.249       0.000      0.015
 C8   C7   H6   C6 #11        37 37  5 37        -0.250       0.000      0.015
 C7   C8   C9   H7 #24        37 37 37  5        -0.564       0.000      0.015
 C7   C8   H7   C9 #14        37 37  5 37         0.562       0.000      0.015
 C9   C8   H7   C7 #12        37 37  5 37        -0.563       0.000      0.015
 C8   C9   C10  H8 #25        37 37 37  5        -0.572       0.000      0.015
 C8   C9   H8   C10 #15       37 37  5 37         0.570       0.000      0.015
 C10  C9   H8   C8 #13        37 37  5 37        -0.572       0.000      0.015
 C5   C10  C9   H9 #26        37 37 37  5         1.541       0.001      0.015
 C5   C10  H9   C9 #14        37 37  5 37        -1.563       0.001      0.015
 C9   C10  H9   C5 #10        37 37  5 37         1.522       0.001      0.015
 O2   C11  O3   C1 #6          7  3  6 22        -0.686       0.001      0.130
 O2   C11  C1   O3 #4          7  3 22  6         0.667       0.001      0.130
 O3   C11  C1   O2 #3          6  3 22  7        -0.596       0.001      0.130

     TOTAL OUT-OF-PLANE STRAIN ENERGY =    -0.8536


 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
 ------------------------------------------------------------------------------------------------------
 CL1  C2 #7      C1 #6      N1       12  22  22  10     0     142.070     0.166   0.000   0.000   0.236
 CL1  C2 #7      C1 #6      C3       12  22  22  22     0    -108.832     0.216   0.000   0.000   0.236
 CL1  C2 #7      C1 #6      C11      12  22  22   3     0      -1.283     0.236   0.000   0.000   0.236
 CL1  C2 #7      C3 #8      C1       12  22  22  22     0     112.320     0.227   0.000   0.000   0.236
 CL1  C2 #7      C3 #8      H1       12  22  22   5     0    -139.982     0.177   0.000   0.000   0.236
 CL1  C2 #7      C3 #8      H2       12  22  22   5     0       4.759     0.232   0.000   0.000   0.236
 O1   C4 #9      N1 #5      C1        7   3  10  22     0      -8.902     0.144   0.000   6.000   0.000
 O1   C4 #9      N1 #5      H4        7   3  10  28     0    -158.645     0.581   1.435   4.975  -0.454
 O1   C4 #9      C5 #10     C6        7   3  37  37     1      25.374     0.414   0.000   2.256   0.000
 O1   C4 #9      C5 #10     C10       7   3  37  37     1    -153.559     0.447   0.000   2.256   0.000
 O2   C11 #16    O3 #4      C12       7   3   6   1     0      -0.019    -0.253   0.682   7.184  -0.935
 O2   C11 #16    C1 #6      N1        7   3  22  10     0     133.180     0.567   0.000   0.400   0.400
 O2   C11 #16    C1 #6      C2        7   3  22  22     0     -82.801     0.520   0.000   0.400   0.400
 O2   C11 #16    C1 #6      C3        7   3  22  22     0     -15.514     0.366   0.000   0.400   0.400
 O3   C11 #16    C1 #6      N1        6   3  22  10     0     -47.534     0.000   0.000   0.000   0.000
 O3   C11 #16    C1 #6      C2        6   3  22  22     0      96.485     0.000   0.000   0.000   0.000
 O3   C11 #16    C1 #6      C3        6   3  22  22     0     163.772     0.000   0.000   0.000   0.000
 N1   C1 #6      C2 #7      C3       10  22  22  22     0    -109.098     0.217   0.000   0.000   0.236
 N1   C1 #6      C2 #7      H3       10  22  22   5     0      -1.436     0.236   0.000   0.000   0.236
 N1   C1 #6      C3 #8      C2       10  22  22  22     0     105.464     0.203   0.000   0.000   0.236
 N1   C1 #6      C3 #8      H1       10  22  22   5     0      -3.258     0.234   0.000   0.000   0.236
 N1   C1 #6      C3 #8      H2       10  22  22   5     0    -145.104     0.148   0.000   0.000   0.236
 N1   C4 #9      C5 #10     C6       10   3  37  37     1    -152.953     0.517   0.000   2.500   0.000
 N1   C4 #9      C5 #10     C10      10   3  37  37     1      28.114     0.555   0.000   2.500   0.000
 C1   N1 #5      C4 #9      C5       22  10   3  37     2     169.365     0.204   0.000   6.000   0.000
 C1   C2 #7      C3 #8      H1       22  22  22   5     0     107.699     0.212   0.000   0.000   0.236
 C1   C2 #7      C3 #8      H2       22  22  22   5     0    -107.560     0.212   0.000   0.000   0.236
 C1   C3 #8      C2 #7      H3       22  22  22   5     0    -109.075     0.217   0.000   0.000   0.236
 C1   C11 #16    O3 #4      C12      22   3   6   1     0    -179.286     0.001   0.000   5.500   0.000
 C2   C1 #6      N1 #5      C4       22  22  10   3     0     135.124     0.000   0.000   0.000   0.000
 C2   C1 #6      N1 #5      H4       22  22  10  28     0     -74.587     0.000   0.000   0.000   0.000
 C2   C1 #6      C3 #8      H1       22  22  22   5     0    -108.722     0.216   0.000   0.000   0.236
 C2   C1 #6      C3 #8      H2       22  22  22   5     0     109.431     0.218   0.000   0.000   0.236
 C2   C3 #8      C1 #6      C11      22  22  22   3     0    -107.112     0.210   0.000   0.000   0.236
 C3   C1 #6      N1 #5      C4       22  22  10   3     0      67.912     0.000   0.000   0.000   0.000
 C3   C1 #6      N1 #5      H4       22  22  10  28     0    -141.800     0.000   0.000   0.000   0.000
 C3   C1 #6      C2 #7      H3       22  22  22   5     0     107.663     0.212   0.000   0.000   0.236
 C3   C2 #7      C1 #6      C11      22  22  22   3     0     107.548     0.212   0.000   0.000   0.236
 C4   N1 #5      C1 #6      C11       3  10  22   3     0     -80.487     0.000   0.000   0.000   0.000
 C4   C5 #10     C6 #11     C7        3  37  37  37     0     179.829     0.000   0.000   7.000   0.000
 C4   C5 #10     C6 #11     H5        3  37  37   5     0      -0.086     0.000   0.000   7.000   0.000
 C4   C5 #10     C10 #15    C9        3  37  37  37     0    -179.921     0.000   0.000   7.000   0.000
 C4   C5 #10     C10 #15    H9        3  37  37   5     0       1.883     0.008   0.000   7.000   0.000
 C5   C4 #9      N1 #5      H4       37   3  10  28     2      19.622     0.677   0.000   6.000   0.000
 C5   C6 #11     C7 #12     C8       37  37  37  37     0       0.449     0.000   0.000   7.000   0.000
 C5   C6 #11     C7 #12     H6       37  37  37   5     0    -179.839     0.000   0.000   7.000   0.000
 C5   C10 #15    C9 #14     C8       37  37  37  37     0      -0.350     0.000   0.000   7.000   0.000
 C5   C10 #15    C9 #14     H8       37  37  37   5     0    -179.689     0.000   0.000   7.000   0.000
 C6   C5 #10     C10 #15    C9       37  37  37  37     0       1.160     0.003   0.000   7.000   0.000
 C6   C5 #10     C10 #15    H9       37  37  37   5     0    -177.035     0.019   0.000   7.000   0.000
 C6   C7 #12     C8 #13     C9       37  37  37  37     0       0.370     0.000   0.000   7.000   0.000
 C6   C7 #12     C8 #13     H7       37  37  37   5     0     179.720     0.000   0.000   7.000   0.000
 C7   C6 #11     C5 #10     C10      37  37  37  37     0      -1.212     0.003   0.000   7.000   0.000
 C7   C8 #13     C9 #14     C10      37  37  37  37     0      -0.419     0.000   0.000   7.000   0.000
 C7   C8 #13     C9 #14     H8       37  37  37   5     0     178.922     0.002   0.000   7.000   0.000
 C8   C7 #12     C6 #11     H5       37  37  37   5     0    -179.635     0.000   0.000   7.000   0.000
 C8   C9 #14     C10 #15    H9       37  37  37   5     0     177.894     0.009   0.000   7.000   0.000
 C9   C8 #13     C7 #12     H6       37  37  37   5     0    -179.342     0.001   0.000   7.000   0.000
 C10  C5 #10     C6 #11     H5       37  37  37   5     0     178.873     0.003   0.000   7.000   0.000
 C10  C9 #14     C8 #13     H7       37  37  37   5     0    -179.768     0.000   0.000   7.000   0.000
 C11  O3 #4      C12 #17    H10       3   6   1   5     0      61.543     0.422   0.572   0.000  -0.304
 C11  O3 #4      C12 #17    H11       3   6   1   5     0     179.998     0.000   0.572   0.000  -0.304
 C11  O3 #4      C12 #17    H12       3   6   1   5     0     -61.546     0.422   0.572   0.000  -0.304
 C11  C1 #6      N1 #5      H4        3  22  10  28     0      69.802     0.000   0.000   0.000   0.000
 C11  C1 #6      C2 #7      H3        3  22  22   5     0    -144.789     0.150   0.000   0.000   0.236
 C11  C1 #6      C3 #8      H1        3  22  22   5     0     144.166     0.153   0.000   0.000   0.236
 C11  C1 #6      C3 #8      H2        3  22  22   5     0       2.320     0.235   0.000   0.000   0.236
 H1   C3 #8      C2 #7      H3        5  22  22   5     0      -1.376     0.236   0.000   0.000   0.236
 H2   C3 #8      C2 #7      H3        5  22  22   5     0     143.365     0.158   0.000   0.000   0.236
 H5   C6 #11     C7 #12     H6        5  37  37   5     0       0.077     0.000   0.000   7.000   0.000
 H6   C7 #12     C8 #13     H7        5  37  37   5     0       0.008     0.000   0.000   7.000   0.000
 H7   C8 #13     C9 #14     H8        5  37  37   5     0      -0.427     0.000   0.000   7.000   0.000
 H8   C9 #14     C10 #15    H9        5  37  37   5     0      -1.445     0.004   0.000   7.000   0.000

   TOTAL TORSION STRAIN ENERGY =    10.5737


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

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    28.500    24.702    54.200   -29.498    -1.786     5.584

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 O2 #3      CL1 #1      3.548   -0.082    0.352   -0.433   11.956  3.845  0.128 
 O2 #3      O1 #2       3.840   -0.060    0.022   -0.082   27.738  3.493  0.076 
 O3 #4      CL1 #1      3.722   -0.124    0.214   -0.338    8.605  3.866  0.132 
 N1 #5      CL1 #1      4.070   -0.137    0.110   -0.247    7.955  3.995  0.139 
 N1 #5      O2 #3       3.535   -0.062    0.132   -0.194   22.930  3.717  0.070 
 N1 #5      O3 #4       2.815    1.066    1.965   -0.900   21.645  3.742  0.071 
 C1 #6      O1 #2       2.821    1.076    1.943   -0.867   -7.368  3.776  0.066 
 C2 #7      O1 #2       4.078   -0.055    0.024   -0.079   -5.837  3.776  0.066 
 C2 #7      O2 #3       3.299    0.032    0.349   -0.316   -5.396  3.776  0.066 
 C2 #7      O3 #4       3.338    0.021    0.333   -0.312   -4.024  3.799  0.067 
 C3 #8      O1 #2       3.167    0.148    0.560   -0.412   11.768  3.776  0.066 
 C3 #8      O2 #3       2.936    0.615    1.286   -0.670    9.507  3.776  0.066 
 C3 #8      O3 #4       3.754   -0.067    0.078   -0.145    5.631  3.799  0.067 
 C4 #9      O2 #3       4.032   -0.057    0.028   -0.085  -25.218  3.776  0.066 
 C4 #9      O3 #4       3.652   -0.063    0.111   -0.174  -20.976  3.799  0.067 
 C4 #9      C2 #7       3.700   -0.048    0.172   -0.220    4.597  3.984  0.068 
 C4 #9      C3 #8       3.232    0.314    0.842   -0.528   -8.254  3.984  0.068 
 C5 #10     C1 #6       3.798   -0.046    0.172   -0.219    0.831  4.095  0.067 
 C5 #10     C3 #8       4.651   -0.045    0.013   -0.058   -1.218  4.095  0.067 
 C6 #11     O1 #2       2.822    1.555    2.568   -1.013    7.415  3.916  0.061 
 C6 #11     N1 #5       3.663   -0.022    0.242   -0.264    5.826  4.055  0.068 
 C7 #12     O1 #2       4.204   -0.052    0.024   -0.076    6.675  3.916  0.061 
 C7 #12     C4 #9       3.772   -0.041    0.188   -0.229   -5.316  4.095  0.067 
 C8 #13     C4 #9       4.285   -0.062    0.037   -0.099   -6.248  4.095  0.067 
 C8 #13     C5 #10      2.797    3.932    5.776   -1.843   -1.131  4.193  0.068 
 C9 #14     N1 #5       4.278   -0.062    0.034   -0.096    6.664  4.055  0.068 
 C9 #14     C4 #9       3.803   -0.047    0.170   -0.217   -5.273  4.095  0.067 
 C9 #14     C6 #11      2.792    4.005    5.871   -1.866    1.972  4.193  0.068 
 C10 #15    O1 #2       3.593   -0.034    0.179   -0.214    5.846  3.916  0.061 
 C10 #15    N1 #5       2.903    1.873    3.052   -1.179    7.326  4.055  0.068 
 C10 #15    C1 #6       4.364   -0.059    0.029   -0.088   -1.681  4.095  0.067 
 C10 #15    C7 #12      2.796    3.948    5.797   -1.848    1.969  4.193  0.068 
 C11 #16    CL1 #1      3.153    1.200    2.556   -1.357  -12.724  4.038  0.136 
 C11 #16    O1 #2       3.424   -0.026    0.223   -0.248  -39.228  3.776  0.066 
 C11 #16    C4 #9       3.258    0.269    0.770   -0.501   29.480  3.984  0.068 
 C11 #16    C5 #10      4.492   -0.053    0.020   -0.073    4.538  4.095  0.067 
 C12 #17    CL1 #1      4.606   -0.088    0.023   -0.111   -4.539  4.017  0.136 
 C12 #17    O2 #3       2.664    1.978    3.183   -1.205  -14.644  3.747  0.067 
 C12 #17    N1 #5       4.182   -0.061    0.030   -0.091  -12.722  3.914  0.070 
 C12 #17    C1 #6       3.673   -0.047    0.175   -0.222    2.791  3.961  0.068 
 H1 #18     CL1 #1      3.695   -0.053    0.056   -0.108   -1.512  3.713  0.053 
 H1 #18     O1 #2       2.958   -0.011    0.131   -0.142   -6.293  3.280  0.036 
 H1 #18     N1 #5       2.758    0.299    0.612   -0.313   -5.136  3.563  0.030 
 H1 #18     C4 #9       3.109    0.035    0.186   -0.151    5.717  3.633  0.027 
 H1 #18     C11 #16     3.503   -0.026    0.044   -0.070    5.047  3.633  0.027 
 H2 #19     CL1 #1      2.941    0.370    0.847   -0.477   -1.893  3.713  0.053 
 H2 #19     O2 #3       2.629    0.208    0.511   -0.304   -7.064  3.280  0.036 
 H2 #19     N1 #5       3.475   -0.029    0.041   -0.070   -4.091  3.563  0.030 
 H2 #19     C11 #16     2.768    0.345    0.665   -0.319    6.363  3.633  0.027 
 H3 #20     N1 #5       2.725    0.356    0.694   -0.338   -5.197  3.563  0.030 
 H3 #20     C4 #9       3.905   -0.023    0.011   -0.034    4.565  3.633  0.027 
 H3 #20     C11 #16     3.506   -0.026    0.043   -0.069    5.043  3.633  0.027 
 H3 #20     H1 #18      2.512    0.039    0.167   -0.128    0.972  2.970  0.022 
 H3 #20     H2 #19      3.104   -0.020    0.012   -0.032    0.790  2.970  0.022 
 H4 #21     C2 #7       2.948   -0.004    0.133   -0.136    3.912  3.299  0.033 
 H4 #21     C3 #8       3.388   -0.032    0.023   -0.055   -5.360  3.299  0.033 
 H4 #21     C5 #10      2.567    0.453    0.842   -0.389    3.035  3.403  0.031 
 H4 #21     C10 #15     2.631    0.320    0.651   -0.332   -6.873  3.403  0.031 
 H4 #21     C11 #16     2.874    0.019    0.179   -0.161   22.689  3.299  0.033 
 H4 #21     H3 #20      2.955   -0.019    0.010   -0.029    4.089  2.792  0.021 
 H5 #22     O1 #2       2.551    0.339    0.708   -0.369  -10.916  3.280  0.036 
 H5 #22     C4 #9       2.680    0.529    0.922   -0.393    7.442  3.633  0.027 
 H5 #22     C8 #13      3.400   -0.004    0.096   -0.100   -1.624  3.793  0.025 
 H5 #22     C9 #14      3.880   -0.024    0.018   -0.042   -1.901  3.793  0.025 
 H5 #22     C10 #15     3.411   -0.006    0.092   -0.098   -1.619  3.793  0.025 
 H6 #23     C5 #10      3.408   -0.006    0.093   -0.099    0.931  3.793  0.025 
 H6 #23     C9 #14      3.403   -0.005    0.095   -0.100   -1.623  3.793  0.025 
 H6 #23     C10 #15     3.883   -0.024    0.018   -0.042   -1.900  3.793  0.025 
 H6 #23     H5 #22      2.476    0.056    0.197   -0.141    2.219  2.970  0.022 
 H7 #24     C5 #10      3.884   -0.024    0.018   -0.042    1.091  3.793  0.025 
 H7 #24     C6 #11      3.401   -0.004    0.096   -0.100   -1.624  3.793  0.025 
 H7 #24     C10 #15     3.405   -0.005    0.094   -0.099   -1.622  3.793  0.025 
 H7 #24     H6 #23      2.482    0.053    0.192   -0.139    2.214  2.970  0.022 
 H8 #25     C5 #10      3.410   -0.006    0.093   -0.098    0.931  3.793  0.025 
 H8 #25     C6 #11      3.879   -0.024    0.018   -0.042   -1.902  3.793  0.025 
 H8 #25     C7 #12      3.401   -0.004    0.096   -0.100   -1.624  3.793  0.025 
 H8 #25     H7 #24      2.479    0.055    0.194   -0.140    2.216  2.970  0.022 
 H9 #26     N1 #5       2.657    0.498    0.895   -0.397  -10.653  3.563  0.030 
 H9 #26     C4 #9       2.777    0.330    0.643   -0.313    7.186  3.633  0.027 
 H9 #26     C6 #11      3.416   -0.007    0.091   -0.097   -1.617  3.793  0.025 
 H9 #26     C7 #12      3.881   -0.024    0.018   -0.042   -1.901  3.793  0.025 
 H9 #26     C8 #13      3.394   -0.003    0.098   -0.101   -1.627  3.793  0.025 
 H9 #26     H4 #21      2.250    0.110    0.281   -0.171    8.011  2.792  0.021 
 H9 #26     H8 #25      2.463    0.063    0.209   -0.145    2.230  2.970  0.022 
 H10 #27    O2 #3       2.660    0.168    0.450   -0.282    0.000  3.280  0.036 
 H10 #27    C11 #16     2.633    0.655    1.095   -0.440    0.000  3.633  0.027 
 H11 #28    C11 #16     3.253   -0.004    0.109   -0.113    0.000  3.633  0.027 
 H12 #29    O2 #3       2.660    0.168    0.450   -0.282    0.000  3.280  0.036 
 H12 #29    C11 #16     2.633    0.655    1.095   -0.440    0.000  3.633  0.027 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


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

 New Subject Molecule:
                                                                       9832115511

 
 
 New Structure Name/Conformational Index: CINVIE

 RING  1 HAS   1 SUBRINGS
 SUBRING  1 has  2 PI electrons

 RING  2 HAS   1 SUBRINGS
  SUBRING           1 IS A 3-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>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 O1 #1         7    O2 #2         6    O3 #3        32    O4 #4        32
 O5 #5        32    O6 #6        32    O7 #7        32    O8 #8        32
 N1 #9        45    N2 #10       45    N3 #11       45    C1 #12        3
 C2 #13        1    C3 #14        1    C4 #15        1    C5 #16        2
 C6 #17        2    C7 #18       22    C8 #19       22    C9 #20       22
 C10 #21       1    H2 #22       21    H3 #23        5    H5 #24        5
 H7 #25        5    H81 #26       5    H82 #27       5    H91 #28       5
 H92 #29       5    H101 #30      5    H102 #31      5    H103 #32      5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 O1 #1       O=CR   O2 #2       OR     O3 #3       O2N    O4 #4       O2N 
 O5 #5       O2N    O6 #6       O2N    O7 #7       O2N    O8 #8       O2N 
 N1 #9       NO2    N2 #10      NO2    N3 #11      NO2    C1 #12      C=OR
 C2 #13      CR     C3 #14      CR     C4 #15      CR     C5 #16      C=C 
 C6 #17      C=C    C7 #18      CR3R   C8 #19      CR3R   C9 #20      CR3R
 C10 #21     CR     H2 #22      HOR    H3 #23      HC     H5 #24      HC  
 H7 #25      HC     H81 #26     HC     H82 #27     HC     H91 #28     HC  
 H92 #29     HC     H101 #30    HC     H102 #31    HC     H103 #32    HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 O1 #1     -0.570    O2 #2     -0.680    O3 #3     -0.520    O4 #4     -0.520
 O5 #5     -0.520    O6 #6     -0.520    O7 #7     -0.520    O8 #8     -0.520
 N1 #9      0.800    N2 #10     0.800    N3 #11     0.836    C1 #12     0.495
 C2 #13     0.341    C3 #14     0.240    C4 #15     0.473    C5 #16    -0.288
 C6 #17     0.219    C7 #18    -0.195    C8 #19    -0.200    C9 #20    -0.200
 C10 #21    0.000    H2 #22     0.400    H3 #23     0.000    H5 #24     0.150
 H7 #25     0.100    H81 #26    0.100    H82 #27    0.100    H91 #28    0.100
 H92 #29    0.100    H101 #30   0.000    H102 #31   0.000    H103 #32   0.000
 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      0.000    O6 #6      0.000    O7 #7      0.000    O8 #8      0.000
 N1 #9      0.000    N2 #10     0.000    N3 #11     0.000    C1 #12     0.000
 C2 #13     0.000    C3 #14     0.000    C4 #15     0.000    C5 #16     0.000
 C6 #17     0.000    C7 #18     0.000    C8 #19     0.000    C9 #20     0.000
 C10 #21    0.000    H2 #22     0.000    H3 #23     0.000    H5 #24     0.000
 H7 #25     0.000    H81 #26    0.000    H82 #27    0.000    H91 #28    0.000
 H92 #29    0.000    H101 #30   0.000    H102 #31   0.000    H103 #32   0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     38.90984
 
 Bond Stretching          6.60663
 Angle Bending           10.94942
 Out-of-Plane Bending     0.22330
 Stretch-Bend             1.66675
 Bond Torsion
     Rotatable Bonds      5.90877
     Ring Bonds           6.19604
     Total Torsion       12.10481
 Nonbonded
     vdW Repulsion       88.34301
     vdW Attraction     -52.27371
     Net vdW             36.06930
 Electrostatic          -28.71038
 
     RMS gradient =  1.72E-02 Kcal/A
 OPTIMOL>  # anal
 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 #12         7    3     0      1.228    1.222    0.006     0.037    12.950
 O2 #2      C2 #13         6    1     0      1.432    1.418    0.014     0.068     5.047
 O2 #2      H2 #22         6   21     0      0.982    0.972    0.010     0.059     7.794
 O3 #3      N1 #9         32   45     0      1.236    1.233    0.003     0.006     9.420
 O4 #4      N1 #9         32   45     0      1.234    1.233    0.001     0.001     9.420
 O5 #5      N2 #10        32   45     0      1.238    1.233    0.005     0.015     9.420
 O6 #6      N2 #10        32   45     0      1.236    1.233    0.003     0.007     9.420
 O7 #7      N3 #11        32   45     0      1.236    1.233    0.003     0.008     9.420
 O8 #8      N3 #11        32   45     0      1.236    1.233    0.003     0.007     9.420
 N1 #9      C3 #14        45    1     0      1.520    1.480    0.040     0.411     3.844
 N2 #10     C4 #15        45    1     0      1.564    1.480    0.084     1.656     3.844
 N3 #11     C6 #17        45    2     0      1.438    1.430    0.008     0.021     4.725
 C1 #12     C2 #13         3    1     0      1.539    1.492    0.047     0.609     4.190
 C1 #12     C6 #17         3    2     1      1.476    1.468    0.008     0.019     4.565
 C2 #13     C3 #14         1    1     0      1.544    1.508    0.036     0.367     4.258
 C2 #13     C10 #21        1    1     0      1.534    1.508    0.026     0.196     4.258
 C3 #14     C4 #15         1    1     0      1.558    1.508    0.050     0.684     4.258
 C3 #14     H3 #23         1    5     0      1.099    1.093    0.006     0.012     4.766
 C4 #15     C5 #16         1    2     0      1.532    1.482    0.050     0.751     4.539
 C4 #15     C7 #18         1   22     0      1.551    1.482    0.069     1.290     4.286
 C5 #16     C6 #17         2    2     0      1.344    1.333    0.011     0.086     9.505
 C5 #16     H5 #24         2    5     0      1.092    1.083    0.009     0.029     5.170
 C7 #18     C8 #19        22   22     0      1.518    1.499    0.019     0.103     3.969
 C7 #18     C9 #20        22   22     0      1.519    1.499    0.020     0.105     3.969
 C7 #18     H7 #25        22    5     0      1.090    1.082    0.008     0.025     5.191
 C8 #19     C9 #20        22   22     0      1.499    1.499    0.000     0.000     3.969
 C8 #19     H81 #26       22    5     0      1.085    1.082    0.003     0.004     5.191
 C8 #19     H82 #27       22    5     0      1.087    1.082    0.005     0.009     5.191
 C9 #20     H91 #28       22    5     0      1.087    1.082    0.005     0.009     5.191
 C9 #20     H92 #29       22    5     0      1.084    1.082    0.002     0.002     5.191
 C10 #21    H101 #30       1    5     0      1.097    1.093    0.004     0.007     4.766
 C10 #21    H102 #31       1    5     0      1.091    1.093   -0.002     0.002     4.766
 C10 #21    H103 #32       1    5     0      1.096    1.093    0.003     0.002     4.766

      TOTAL BOND STRAIN ENERGY =     6.6066


 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   O2 #2      H2     1    6   21    0     107.663    106.503      1.160      0.023      0.793
 O3   N1 #9      O4    32   45   32    0     125.764    128.036     -2.272      0.169      1.467
 O3   N1 #9      C3    32   45    1    0     117.009    118.182     -1.173      0.038      1.260
 O4   N1 #9      C3    32   45    1    0     117.210    118.182     -0.972      0.026      1.260
 O5   N2 #10     O6    32   45   32    0     125.382    128.036     -2.654      0.231      1.467
 O5   N2 #10     C4    32   45    1    0     116.211    118.182     -1.971      0.109      1.260
 O6   N2 #10     C4    32   45    1    0     118.387    118.182      0.205      0.001      1.260
 O7   N3 #11     O8    32   45   32    0     125.949    128.036     -2.087      0.142      1.467
 O7   N3 #11     C6    32   45    2    0     117.384    118.082     -0.698      0.014      1.294
 O8   N3 #11     C6    32   45    2    0     116.500    118.082     -1.582      0.072      1.294
 O1   C1 #12     C2     7    3    1    0     120.132    124.410     -4.278      0.388      0.938
 O1   C1 #12     C6     7    3    2    1     123.358    122.623      0.735      0.011      0.936
 C2   C1 #12     C6     1    3    2    1     116.502    116.853     -0.351      0.003      1.106
 O2   C2 #13     C1     6    1    3    0     110.500    104.112      6.388      0.451      0.528
 O2   C2 #13     C3     6    1    1    0     109.511    108.133      1.378      0.041      0.992
 O2   C2 #13     C10    6    1    1    0     104.497    108.133     -3.636      0.295      0.992
 C1   C2 #13     C3     3    1    1    0     111.778    107.517      4.261      0.300      0.777
 C1   C2 #13     C10    3    1    1    0     107.459    107.517     -0.058      0.000      0.777
 C3   C2 #13     C10    1    1    1    0     112.846    109.608      3.238      0.191      0.851
 N1   C3 #14     C2    45    1    1    0     106.839    105.028      1.811      0.085      1.197
 N1   C3 #14     C4    45    1    1    0     110.083    105.028      5.055      0.647      1.197
 N1   C3 #14     H3    45    1    5    0     104.294    105.197     -0.903      0.013      0.741
 C2   C3 #14     C4     1    1    1    0     113.977    109.608      4.369      0.345      0.851
 C2   C3 #14     H3     1    1    5    0     109.682    110.549     -0.867      0.011      0.636
 C4   C3 #14     H3     1    1    5    0     111.424    110.549      0.875      0.011      0.636
 N2   C4 #15     C3    45    1    1    0     107.593    105.028      2.565      0.170      1.197
 N2   C4 #15     C5    45    1    2    0     109.550    103.978      5.572      0.806      1.232
 N2   C4 #15     C7    45    1   22    0     104.495    106.181     -1.686      0.074      1.182
 C3   C4 #15     C5     1    1    2    0     112.240    109.445      2.795      0.124      0.736
 C3   C4 #15     C7     1    1   22    0     110.166    110.125      0.041      0.000      1.001
 C5   C4 #15     C7     2    1   22    0     112.399    114.020     -1.621      0.055      0.942
 C4   C5 #16     C6     1    2    2    0     123.455    122.141      1.314      0.025      0.672
 C4   C5 #16     H5     1    2    5    0     116.995    120.108     -3.113      0.097      0.446
 C6   C5 #16     H5     2    2    5    0     119.542    121.004     -1.462      0.025      0.535
 N3   C6 #17     C1    45    2    3    1     118.421    112.401      6.020      0.820      1.077
 N3   C6 #17     C5    45    2    2    0     117.989    109.231      8.758      1.885      1.194
 C1   C6 #17     C5     3    2    2    1     123.466    111.297     12.169      1.619      0.545
 C4   C7 #18     C8     1   22   22    0     120.977    118.246      2.731      0.140      0.871
 C4   C7 #18     C9     1   22   22    0     124.720    118.246      6.474      0.764      0.871
 C4   C7 #18     H7     1   22    5    0     111.500    111.788     -0.288      0.001      0.604
 C8   C7 #18     C9    22   22   22    3      59.143     60.000     -0.857      0.003      0.171
 C8   C7 #18     H7    22   22    5    0     114.214    117.875     -3.661      0.176      0.583
 C9   C7 #18     H7    22   22    5    0     116.766    117.875     -1.109      0.016      0.583
 C7   C8 #19     C9    22   22   22    3      60.433     60.000      0.433      0.001      0.171
 C7   C8 #19     H81   22   22    5    0     120.322    117.875      2.447      0.075      0.583
 C7   C8 #19     H82   22   22    5    0     117.867    117.875     -0.008      0.000      0.583
 C9   C8 #19     H81   22   22    5    0     117.931    117.875      0.056      0.000      0.583
 C9   C8 #19     H82   22   22    5    0     117.885    117.875      0.010      0.000      0.583
 H81  C8 #19     H82    5   22    5    0     112.928    114.938     -2.010      0.022      0.242
 C7   C9 #20     C8    22   22   22    3      60.423     60.000      0.423      0.001      0.171
 C7   C9 #20     H91   22   22    5    0     117.959    117.875      0.084      0.000      0.583
 C7   C9 #20     H92   22   22    5    0     121.709    117.875      3.834      0.183      0.583
 C8   C9 #20     H91   22   22    5    0     117.301    117.875     -0.574      0.004      0.583
 C8   C9 #20     H92   22   22    5    0     116.939    117.875     -0.936      0.011      0.583
 H91  C9 #20     H92    5   22    5    0     112.842    114.938     -2.096      0.024      0.242
 C2   C10 #21    H101   1    1    5    0     110.575    110.549      0.026      0.000      0.636
 C2   C10 #21    H102   1    1    5    0     112.968    110.549      2.419      0.080      0.636
 C2   C10 #21    H103   1    1    5    0     111.031    110.549      0.482      0.003      0.636
 H101 C10 #21    H102   5    1    5    0     106.590    108.836     -2.246      0.058      0.516
 H101 C10 #21    H103   5    1    5    0     106.328    108.836     -2.508      0.072      0.516
 H102 C10 #21    H103   5    1    5    0     109.042    108.836      0.206      0.000      0.516

     TOTAL ANGLE STRAIN ENERGY =    10.9494


 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   O2 #2      H2     1    6   21    0     107.663      1.160      0.014      0.010      0.256
 H2   O2 #2      C2    21    6    1    0     107.663      1.160      0.010      0.004      0.143
 O3   N1 #9      O4    32   45   32    0     125.764     -2.272      0.003     -0.005      0.300
 O4   N1 #9      O3    32   45   32    0     125.764     -2.272      0.001     -0.001      0.300
 O3   N1 #9      C3    32   45    1    0     117.009     -1.173      0.003     -0.003      0.300
 C3   N1 #9      O3     1   45   32    0     117.009     -1.173      0.040     -0.035      0.300
 O4   N1 #9      C3    32   45    1    0     117.210     -0.972      0.001     -0.001      0.300
 C3   N1 #9      O4     1   45   32    0     117.210     -0.972      0.040     -0.029      0.300
 O5   N2 #10     O6    32   45   32    0     125.382     -2.654      0.005     -0.010      0.300
 O6   N2 #10     O5    32   45   32    0     125.382     -2.654      0.003     -0.006      0.300
 O5   N2 #10     C4    32   45    1    0     116.211     -1.971      0.005     -0.007      0.300
 C4   N2 #10     O5     1   45   32    0     116.211     -1.971      0.084     -0.125      0.300
 O6   N2 #10     C4    32   45    1    0     118.387      0.205      0.003      0.001      0.300
 C4   N2 #10     O6     1   45   32    0     118.387      0.205      0.084      0.013      0.300
 O7   N3 #11     O8    32   45   32    0     125.949     -2.087      0.003     -0.005      0.300
 O8   N3 #11     O7    32   45   32    0     125.949     -2.087      0.003     -0.005      0.300
 O7   N3 #11     C6    32   45    2    0     117.384     -0.698      0.003     -0.002      0.300
 C6   N3 #11     O7     2   45   32    0     117.384     -0.698      0.008     -0.004      0.300
 O8   N3 #11     C6    32   45    2    0     116.500     -1.582      0.003     -0.004      0.300
 C6   N3 #11     O8     2   45   32    0     116.500     -1.582      0.008     -0.009      0.300
 O1   C1 #12     C2     7    3    1    0     120.132     -4.278      0.006     -0.059      0.856
 C2   C1 #12     O1     1    3    7    0     120.132     -4.278      0.047     -0.078      0.154
 O1   C1 #12     C6     7    3    2    1     123.358      0.735      0.006      0.009      0.794
 C6   C1 #12     O1     2    3    7    1     123.358      0.735      0.008      0.003      0.214
 C2   C1 #12     C6     1    3    2    2     116.502     -0.351      0.047     -0.010      0.246
 C6   C1 #12     C2     2    3    1    2     116.502     -0.351      0.008     -0.003      0.409
 O2   C2 #13     C1     6    1    3    0     110.500      6.388      0.014      0.102      0.456
 C1   C2 #13     O2     3    1    6    0     110.500      6.388      0.047     -0.027     -0.036
 O2   C2 #13     C3     6    1    1    0     109.511      1.378      0.014      0.020      0.417
 C3   C2 #13     O2     1    1    6    0     109.511      1.378      0.036      0.021      0.173
 O2   C2 #13     C10    6    1    1    0     104.497     -3.636      0.014     -0.053      0.417
 C10  C2 #13     O2     1    1    6    0     104.497     -3.636      0.026     -0.041      0.173
 C1   C2 #13     C3     3    1    1    0     111.778      4.261      0.047      0.046      0.092
 C3   C2 #13     C1     1    1    3    0     111.778      4.261      0.036      0.081      0.211
 C1   C2 #13     C10    3    1    1    0     107.459     -0.058      0.047     -0.001      0.092
 C10  C2 #13     C1     1    1    3    0     107.459     -0.058      0.026     -0.001      0.211
 C3   C2 #13     C10    1    1    1    0     112.846      3.238      0.036      0.060      0.206
 C10  C2 #13     C3     1    1    1    0     112.846      3.238      0.026      0.043      0.206
 N1   C3 #14     C2    45    1    1    0     106.839      1.811      0.040      0.055      0.300
 C2   C3 #14     N1     1    1   45    0     106.839      1.811      0.036      0.049      0.300
 N1   C3 #14     C4    45    1    1    0     110.083      5.055      0.040      0.153      0.300
 C4   C3 #14     N1     1    1   45    0     110.083      5.055      0.050      0.189      0.300
 N1   C3 #14     H3    45    1    5    0     104.294     -0.903      0.040     -0.027      0.300
 H3   C3 #14     N1     5    1   45    0     104.294     -0.903      0.006     -0.001      0.100
 C2   C3 #14     C4     1    1    1    0     113.977      4.369      0.036      0.081      0.206
 C4   C3 #14     C2     1    1    1    0     113.977      4.369      0.050      0.112      0.206
 C2   C3 #14     H3     1    1    5    0     109.682     -0.867      0.036     -0.018      0.227
 H3   C3 #14     C2     5    1    1    0     109.682     -0.867      0.006     -0.001      0.070
 C4   C3 #14     H3     1    1    5    0     111.424      0.875      0.050      0.025      0.227
 H3   C3 #14     C4     5    1    1    0     111.424      0.875      0.006      0.001      0.070
 N2   C4 #15     C3    45    1    1    0     107.593      2.565      0.084      0.162      0.300
 C3   C4 #15     N2     1    1   45    0     107.593      2.565      0.050      0.096      0.300
 N2   C4 #15     C5    45    1    2    0     109.550      5.572      0.084      0.353      0.300
 C5   C4 #15     N2     2    1   45    0     109.550      5.572      0.050      0.212      0.300
 N2   C4 #15     C7    45    1   22    0     104.495     -1.686      0.084     -0.107      0.300
 C7   C4 #15     N2    22    1   45    0     104.495     -1.686      0.069     -0.088      0.300
 C3   C4 #15     C5     1    1    2    0     112.240      2.795      0.050      0.047      0.136
 C5   C4 #15     C3     2    1    1    0     112.240      2.795      0.050      0.070      0.197
 C3   C4 #15     C7     1    1   22    0     110.166      0.041      0.050      0.002      0.300
 C7   C4 #15     C3    22    1    1    0     110.166      0.041      0.069      0.002      0.300
 C5   C4 #15     C7     2    1   22    0     112.399     -1.621      0.050     -0.062      0.300
 C7   C4 #15     C5    22    1    2    0     112.399     -1.621      0.069     -0.085      0.300
 C4   C5 #16     C6     1    2    2    0     123.455      1.314      0.050      0.034      0.203
 C6   C5 #16     C4     2    2    1    0     123.455      1.314      0.011      0.008      0.207
 C4   C5 #16     H5     1    2    5    0     116.995     -3.113      0.050     -0.085      0.215
 H5   C5 #16     C4     5    2    1    0     116.995     -3.113      0.009     -0.009      0.128
 C6   C5 #16     H5     2    2    5    0     119.542     -1.462      0.011     -0.009      0.207
 H5   C5 #16     C6     5    2    2    0     119.542     -1.462      0.009     -0.005      0.157
 N3   C6 #17     C1    45    2    3    1     118.421      6.020      0.008      0.036      0.300
 C1   C6 #17     N3     3    2   45    1     118.421      6.020      0.008      0.035      0.300
 N3   C6 #17     C5    45    2    2    0     117.989      8.758      0.008      0.053      0.300
 C5   C6 #17     N3     2    2   45    0     117.989      8.758      0.011      0.075      0.300
 C1   C6 #17     C5     3    2    2    2     123.466     12.169      0.008      0.026      0.112
 C5   C6 #17     C1     2    2    3    2     123.466     12.169      0.011      0.054      0.155
 C4   C7 #18     C8     1   22   22    0     120.977      2.731      0.069      0.095      0.199
 C8   C7 #18     C4    22   22    1    0     120.977      2.731      0.019      0.005      0.039
 C4   C7 #18     C9     1   22   22    0     124.720      6.474      0.069      0.224      0.199
 C9   C7 #18     C4    22   22    1    0     124.720      6.474      0.020      0.012      0.039
 C4   C7 #18     H7     1   22    5    0     111.500     -0.288      0.069     -0.003      0.067
 H7   C7 #18     C4     5   22    1    0     111.500     -0.288      0.008     -0.001      0.174
 C8   C7 #18     H7    22   22    5    0     114.214     -3.661      0.019     -0.019      0.108
 H7   C7 #18     C8     5   22   22    0     114.214     -3.661      0.008     -0.014      0.181
 C9   C7 #18     H7    22   22    5    0     116.766     -1.109      0.020     -0.006      0.108
 H7   C7 #18     C9     5   22   22    0     116.766     -1.109      0.008     -0.004      0.181
 C7   C8 #19     H81   22   22    5    0     120.322      2.447      0.019      0.013      0.108
 H81  C8 #19     C7     5   22   22    0     120.322      2.447      0.003      0.004      0.181
 C7   C8 #19     H82   22   22    5    0     117.867     -0.008      0.019      0.000      0.108
 H82  C8 #19     C7     5   22   22    0     117.867     -0.008      0.005      0.000      0.181
 C9   C8 #19     H81   22   22    5    0     117.931      0.056      0.000      0.000      0.108
 H81  C8 #19     C9     5   22   22    0     117.931      0.056      0.003      0.000      0.181
 C9   C8 #19     H82   22   22    5    0     117.885      0.010      0.000      0.000      0.108
 H82  C8 #19     C9     5   22   22    0     117.885      0.010      0.005      0.000      0.181
 H81  C8 #19     H82    5   22    5    0     112.928     -2.010      0.003     -0.004      0.254
 H82  C8 #19     H81    5   22    5    0     112.928     -2.010      0.005     -0.006      0.254
 C7   C9 #20     H91   22   22    5    0     117.959      0.084      0.020      0.000      0.108
 H91  C9 #20     C7     5   22   22    0     117.959      0.084      0.005      0.000      0.181
 C7   C9 #20     H92   22   22    5    0     121.709      3.834      0.020      0.020      0.108
 H92  C9 #20     C7     5   22   22    0     121.709      3.834      0.002      0.004      0.181
 C8   C9 #20     H91   22   22    5    0     117.301     -0.574      0.000      0.000      0.108
 H91  C9 #20     C8     5   22   22    0     117.301     -0.574      0.005     -0.001      0.181
 C8   C9 #20     H92   22   22    5    0     116.939     -0.936      0.000      0.000      0.108
 H92  C9 #20     C8     5   22   22    0     116.939     -0.936      0.002     -0.001      0.181
 H91  C9 #20     H92    5   22    5    0     112.842     -2.096      0.005     -0.007      0.254
 H92  C9 #20     H91    5   22    5    0     112.842     -2.096      0.002     -0.003      0.254
 C2   C10 #21    H101   1    1    5    0     110.575      0.026      0.026      0.000      0.227
 H101 C10 #21    C2     5    1    1    0     110.575      0.026      0.004      0.000      0.070
 C2   C10 #21    H102   1    1    5    0     112.968      2.419      0.026      0.036      0.227
 H102 C10 #21    C2     5    1    1    0     112.968      2.419     -0.002     -0.001      0.070
 C2   C10 #21    H103   1    1    5    0     111.031      0.482      0.026      0.007      0.227
 H103 C10 #21    C2     5    1    1    0     111.031      0.482      0.003      0.000      0.070
 H101 C10 #21    H102   5    1    5    0     106.590     -2.246      0.004     -0.003      0.115
 H102 C10 #21    H101   5    1    5    0     106.590     -2.246     -0.002      0.001      0.115
 H101 C10 #21    H103   5    1    5    0     106.328     -2.508      0.004     -0.003      0.115
 H103 C10 #21    H101   5    1    5    0     106.328     -2.508      0.003     -0.002      0.115
 H102 C10 #21    H103   5    1    5    0     109.042      0.206     -0.002      0.000      0.115
 H103 C10 #21    H102   5    1    5    0     109.042      0.206      0.003      0.000      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =     1.6667


 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   N1   O4   C3 #14        32 45 32  1        -1.366       0.006      0.150
 O3   N1   C3   O4 #4         32 45  1 32         1.244       0.005      0.150
 O4   N1   C3   O3 #3         32 45  1 32        -1.246       0.005      0.150
 O5   N2   O6   C4 #15        32 45 32  1         1.479       0.007      0.150
 O5   N2   C4   O6 #6         32 45  1 32        -1.344       0.006      0.150
 O6   N2   C4   O5 #5         32 45  1 32         1.370       0.006      0.150
 O7   N3   O8   C6 #17        32 45 32  2         4.331       0.062      0.150
 O7   N3   C6   O8 #8         32 45  2 32        -3.948       0.051      0.150
 O8   N3   C6   O7 #7         32 45  2 32         3.917       0.050      0.150
 O1   C1   C2   C6 #17         7  3  1  2         0.901       0.002      0.138
 O1   C1   C6   C2 #13         7  3  2  1        -0.933       0.003      0.138
 C2   C1   C6   O1 #1          1  3  2  7         0.871       0.002      0.138
 C4   C5   C6   H5 #24         1  2  2  5        -0.910       0.000      0.013
 C4   C5   H5   C6 #17         1  2  5  2         0.852       0.000      0.013
 C6   C5   H5   C4 #15         2  2  5  1        -0.873       0.000      0.013
 N3   C6   C1   C5 #16        45  2  3  2         3.454       0.005      0.020
 N3   C6   C5   C1 #12        45  2  2  3        -3.440       0.005      0.020
 C1   C6   C5   N3 #11         3  2  2 45         3.642       0.006      0.020

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.2233


 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 #12     C2 #13     O2        7   3   1   6     0      23.166    -0.360  -0.395   0.730  -0.139
 O1   C1 #12     C2 #13     C3        7   3   1   1     0     145.399     0.319   0.825   0.139   0.325
 O1   C1 #12     C2 #13     C10       7   3   1   1     0     -90.272     0.714   0.825   0.139   0.325
 O1   C1 #12     C6 #17     N3        7   3   2  45     1      13.869     0.144   0.000   2.500   0.000
 O1   C1 #12     C6 #17     C5        7   3   2   2     1    -170.273     0.059   0.362   1.978   0.000
 O2   C2 #13     C1 #12     C6        6   1   3   2     2    -157.840     0.176   0.000   0.500   0.350
 O2   C2 #13     C3 #14     N1        6   1   1  45     0      51.266     0.015   0.000   0.000   0.300
 O2   C2 #13     C3 #14     C4        6   1   1   1     0     173.087     0.038  -0.688   1.757   0.477
 O2   C2 #13     C3 #14     H3        6   1   1   5     0     -61.206     0.339  -0.654   1.072   0.279
 O2   C2 #13     C10 #21    H101      6   1   1   5     0     -46.385     0.043  -0.654   1.072   0.279
 O2   C2 #13     C10 #21    H102      6   1   1   5     0    -165.747     0.092  -0.654   1.072   0.279
 O2   C2 #13     C10 #21    H103      6   1   1   5     0      71.392     0.556  -0.654   1.072   0.279
 O3   N1 #9      C3 #14     C2       32  45   1   1     0      67.167     0.003   0.000   0.000   0.100
 O3   N1 #9      C3 #14     C4       32  45   1   1     0     -57.078     0.001   0.000   0.000   0.100
 O3   N1 #9      C3 #14     H3       32  45   1   5     0    -176.714     0.001   0.000   0.000   0.125
 O4   N1 #9      C3 #14     C2       32  45   1   1     0    -114.232     0.098   0.000   0.000   0.100
 O4   N1 #9      C3 #14     C4       32  45   1   1     0     121.523     0.100   0.000   0.000   0.100
 O4   N1 #9      C3 #14     H3       32  45   1   5     0       1.887     0.125   0.000   0.000   0.125
 O5   N2 #10     C4 #15     C3       32  45   1   1     0     -55.455     0.001   0.000   0.000   0.100
 O5   N2 #10     C4 #15     C5       32  45   1   2     0    -177.728     0.000   0.000   0.000   0.100
 O5   N2 #10     C4 #15     C7       32  45   1  22     0      61.644     0.000   0.000   0.000   0.100
 O6   N2 #10     C4 #15     C3       32  45   1   1     0     126.073     0.097   0.000   0.000   0.100
 O6   N2 #10     C4 #15     C5       32  45   1   2     0       3.800     0.099   0.000   0.000   0.100
 O6   N2 #10     C4 #15     C7       32  45   1  22     0    -116.829     0.099   0.000   0.000   0.100
 O7   N3 #11     C6 #17     C1       32  45   2   3     2    -128.932     1.089   0.000   1.800   0.000
 O7   N3 #11     C6 #17     C5       32  45   2   2     0      54.980     1.484   0.000   2.212   0.000
 O8   N3 #11     C6 #17     C1       32  45   2   3     2      55.480     1.222   0.000   1.800   0.000
 O8   N3 #11     C6 #17     C5       32  45   2   2     0    -120.608     1.639   0.000   2.212   0.000
 N1   C3 #14     C2 #13     C1       45   1   1   3     0     -71.532     0.027   0.000   0.000   0.300
 N1   C3 #14     C2 #13     C10      45   1   1   1     0     167.209     0.032   0.000   0.000   0.300
 N1   C3 #14     C4 #15     N2       45   1   1  45     0     -39.917     0.076   0.000   0.000   0.300
 N1   C3 #14     C4 #15     C5       45   1   1   2     0      80.675     0.080   0.000   0.000   0.300
 N1   C3 #14     C4 #15     C7       45   1   1  22     0    -153.257     0.125   0.000   0.000   0.300
 N2   C4 #15     C3 #14     C2       45   1   1   1     0    -159.929     0.075   0.000   0.000   0.300
 N2   C4 #15     C3 #14     H3       45   1   1   5     0      75.288     0.046   0.000   0.000   0.300
 N2   C4 #15     C5 #16     C6       45   1   2   2     0     133.459    -0.573   0.000   0.000  -0.650
 N2   C4 #15     C5 #16     H5       45   1   2   5     0     -47.562     0.000   0.000   0.000   0.000
 N2   C4 #15     C7 #18     C8       45   1  22  22     0      62.320     0.001   0.000   0.000   0.236
 N2   C4 #15     C7 #18     C9       45   1  22  22     0     134.151     0.205   0.000   0.000   0.236
 N2   C4 #15     C7 #18     H7       45   1  22   5     0     -76.325     0.041   0.000   0.000   0.236
 N3   C6 #17     C1 #12     C2       45   2   3   1     1    -165.089     0.166   0.000   2.500   0.000
 N3   C6 #17     C5 #16     C4       45   2   2   1     0     176.343     0.049   0.000  12.000   0.000
 N3   C6 #17     C5 #16     H5       45   2   2   5     0      -2.611     0.025   0.000  12.000   0.000
 C1   C2 #13     O2 #2      H2        3   1   6  21     0     -31.975    -1.865  -1.652  -1.660   0.283
 C1   C2 #13     C3 #14     C4        3   1   1   1     0      50.289    -0.029   0.066  -0.156   0.143
 C1   C2 #13     C3 #14     H3        3   1   1   5     0     175.996     0.000  -0.256   0.058   0.000
 C1   C2 #13     C10 #21    H101      3   1   1   5     0      71.035    -0.118  -0.256   0.058   0.000
 C1   C2 #13     C10 #21    H102      3   1   1   5     0     -48.326    -0.181  -0.256   0.058   0.000
 C1   C2 #13     C10 #21    H103      3   1   1   5     0    -171.187     0.000  -0.256   0.058   0.000
 C1   C6 #17     C5 #16     C4        3   2   2   1     0       0.468     0.001   0.000  12.000   0.000
 C1   C6 #17     C5 #16     H5        3   2   2   5     0    -178.486     0.008   0.000  12.000   0.000
 C2   C1 #12     C6 #17     C5        1   3   2   2     1      10.770    -0.717  -0.325   1.553  -0.487
 C2   C3 #14     C4 #15     C5        1   1   1   2     0     -39.337     0.069  -0.295   0.438   0.584
 C2   C3 #14     C4 #15     C7        1   1   1  22     0      86.731     0.124   0.000   0.000   0.300
 C3   C2 #13     O2 #2      H2        1   1   6  21     0    -155.529     0.131   0.000   0.270   0.237
 C3   C2 #13     C1 #12     C6        1   1   3   2     2     -35.608     0.294   0.000   0.500   0.350
 C3   C2 #13     C10 #21    H101      1   1   1   5     0    -165.285     0.007   0.639  -0.630   0.264
 C3   C2 #13     C10 #21    H102      1   1   1   5     0      75.354    -0.149   0.639  -0.630   0.264
 C3   C2 #13     C10 #21    H103      1   1   1   5     0     -47.507     0.220   0.639  -0.630   0.264
 C3   C4 #15     C5 #16     C6        1   1   2   2     0      14.005    -1.020  -0.494   0.274  -0.630
 C3   C4 #15     C5 #16     H5        1   1   2   5     0    -167.017     0.041   0.075   0.000   0.358
 C3   C4 #15     C7 #18     C8        1   1  22  22     0     177.630     0.001   0.000   0.000   0.236
 C3   C4 #15     C7 #18     C9        1   1  22  22     0    -110.538     0.222   0.000   0.000   0.236
 C3   C4 #15     C7 #18     H7        1   1  22   5     0      38.986     0.065   0.000   0.000   0.236
 C4   C3 #14     C2 #13     C10       1   1   1   1     0     -70.970     0.704   0.103   0.681   0.332
 C4   C7 #18     C8 #19     C9        1  22  22  22     0     114.531     0.231   0.000   0.000   0.236
 C4   C7 #18     C8 #19     H81       1  22  22   5     0       7.549     0.227   0.000   0.000   0.236
 C4   C7 #18     C8 #19     H82       1  22  22   5     0    -137.512     0.190   0.000   0.000   0.236
 C4   C7 #18     C9 #20     C8        1  22  22  22     0    -108.387     0.215   0.000   0.000   0.236
 C4   C7 #18     C9 #20     H91       1  22  22   5     0     144.406     0.152   0.000   0.000   0.236
 C4   C7 #18     C9 #20     H92       1  22  22   5     0      -3.217     0.234   0.000   0.000   0.236
 C5   C4 #15     C3 #14     H3        2   1   1   5     0    -164.119    -0.001   0.321  -0.411   0.144
 C5   C4 #15     C7 #18     C8        2   1  22  22     0     -56.391     0.002   0.000   0.000   0.236
 C5   C4 #15     C7 #18     C9        2   1  22  22     0      15.440     0.199   0.000   0.000   0.236
 C5   C4 #15     C7 #18     H7        2   1  22   5     0     164.964     0.035   0.000   0.000   0.236
 C6   C1 #12     C2 #13     C10       2   3   1   1     2      88.722     0.663   0.000   0.500   0.350
 C6   C5 #16     C4 #15     C7        2   2   1  22     0    -110.841    -0.613   0.000   0.000  -0.650
 C7   C4 #15     C3 #14     H3       22   1   1   5     0     -38.051     0.089   0.000   0.000   0.300
 C7   C4 #15     C5 #16     H5       22   1   2   5     0      68.137     0.000   0.000   0.000   0.000
 C7   C8 #19     C9 #20     H91      22  22  22   5     0     108.283     0.214   0.000   0.000   0.236
 C7   C8 #19     C9 #20     H92      22  22  22   5     0    -112.924     0.228   0.000   0.000   0.236
 C7   C9 #20     C8 #19     H81      22  22  22   5     0     110.868     0.223   0.000   0.000   0.236
 C7   C9 #20     C8 #19     H82      22  22  22   5     0    -107.927     0.213   0.000   0.000   0.236
 C8   C7 #18     C9 #20     H91      22  22  22   5     0    -107.207     0.211   0.000   0.000   0.236
 C8   C7 #18     C9 #20     H92      22  22  22   5     0     105.169     0.202   0.000   0.000   0.236
 C8   C9 #20     C7 #18     H7       22  22  22   5     0     103.518     0.195   0.000   0.000   0.236
 C9   C7 #18     C8 #19     H81      22  22  22   5     0    -106.982     0.210   0.000   0.000   0.236
 C9   C7 #18     C8 #19     H82      22  22  22   5     0     107.957     0.213   0.000   0.000   0.236
 C9   C8 #19     C7 #18     H7       22  22  22   5     0    -107.850     0.213   0.000   0.000   0.236
 C10  C2 #13     O2 #2      H2        1   1   6  21     0      83.335     0.344   0.000   0.270   0.237
 C10  C2 #13     C3 #14     H3        1   1   1   5     0      54.737     0.089   0.639  -0.630   0.264
 H7   C7 #18     C8 #19     H81       5  22  22   5     0     145.168     0.148   0.000   0.000   0.236
 H7   C7 #18     C8 #19     H82       5  22  22   5     0       0.107     0.236   0.000   0.000   0.236
 H7   C7 #18     C9 #20     H91       5  22  22   5     0      -3.689     0.234   0.000   0.000   0.236
 H7   C7 #18     C9 #20     H92       5  22  22   5     0    -151.313     0.110   0.000   0.000   0.236
 H81  C8 #19     C9 #20     H91       5  22  22   5     0    -140.849     0.172   0.000   0.000   0.236
 H81  C8 #19     C9 #20     H92       5  22  22   5     0      -2.056     0.235   0.000   0.000   0.236
 H82  C8 #19     C9 #20     H91       5  22  22   5     0       0.356     0.236   0.000   0.000   0.236
 H82  C8 #19     C9 #20     H92       5  22  22   5     0     139.149     0.181   0.000   0.000   0.236

   TOTAL TORSION STRAIN ENERGY =    12.1048


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

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    13.268    36.069    88.343   -52.274   -28.710     5.909

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 O2 #2      O1 #1       2.714    0.829    1.659   -0.830   34.920  3.526  0.076 
 O3 #3      O1 #1       3.520   -0.076    0.087   -0.163   27.567  3.559  0.076 
 O3 #3      O2 #2       3.287   -0.041    0.230   -0.271   35.190  3.590  0.076 
 O4 #4      O2 #2       3.223   -0.016    0.292   -0.307   35.875  3.590  0.076 
 O5 #5      O3 #3       3.662   -0.076    0.066   -0.141   24.189  3.620  0.076 
 O5 #5      O4 #4       3.154    0.044    0.418   -0.374   28.027  3.620  0.076 
 O6 #6      O3 #3       3.307   -0.038    0.237   -0.275   26.748  3.620  0.076 
 O6 #6      O4 #4       4.101   -0.052    0.015   -0.067   21.633  3.620  0.076 
 O7 #7      O1 #1       3.788   -0.067    0.034   -0.101   25.645  3.559  0.076 
 O8 #8      O1 #1       2.989    0.166    0.638   -0.472   32.391  3.559  0.076 
 N1 #9      O1 #1       3.875   -0.066    0.053   -0.119  -38.571  3.805  0.067 
 N1 #9      O2 #2       2.747    1.840    3.012   -1.173  -48.432  3.827  0.069 
 N1 #9      O5 #5       3.010    0.604    1.295   -0.691  -45.131  3.850  0.070 
 N1 #9      O6 #6       3.427   -0.001    0.298   -0.299  -39.725  3.850  0.070 
 N2 #10     O3 #3       3.056    0.475    1.102   -0.627  -44.468  3.850  0.070 
 N2 #10     O4 #4       3.342    0.049    0.400   -0.351  -40.710  3.850  0.070 
 N2 #10     N1 #9       2.741    3.440    5.171   -1.731   57.092  4.028  0.072 
 N3 #11     O1 #1       2.859    1.021    1.876   -0.855  -40.780  3.805  0.067 
 N3 #11     O3 #3       4.083   -0.062    0.033   -0.095  -34.909  3.850  0.070 
 C1 #12     O3 #3       2.866    1.069    1.952   -0.882  -29.290  3.823  0.068 
 C1 #12     O4 #4       4.179   -0.055    0.021   -0.076  -20.194  3.823  0.068 
 C1 #12     O7 #7       3.467   -0.027    0.232   -0.258  -18.214  3.823  0.068 
 C1 #12     O8 #8       2.920    0.829    1.611   -0.782  -21.566  3.823  0.068 
 C1 #12     N1 #9       3.061    0.846    1.645   -0.799   31.666  4.006  0.070 
 C1 #12     N2 #10      4.276   -0.061    0.030   -0.091   30.362  4.006  0.070 
 C2 #13     O3 #3       2.920    0.755    1.510   -0.754  -14.869  3.795  0.069 
 C2 #13     O4 #4       3.336    0.021    0.341   -0.320  -13.044  3.795  0.069 
 C2 #13     O5 #5       4.398   -0.042    0.010   -0.052  -13.239  3.795  0.069 
 C2 #13     O8 #8       4.275   -0.049    0.015   -0.063  -13.616  3.795  0.069 
 C2 #13     N2 #10      3.902   -0.069    0.091   -0.160   17.187  3.984  0.070 
 C2 #13     N3 #11      3.869   -0.068    0.101   -0.169   18.109  3.984  0.070 
 C3 #14     O1 #1       3.624   -0.064    0.101   -0.165   -9.280  3.747  0.067 
 C3 #14     O5 #5       2.869    0.966    1.811   -0.845  -10.657  3.795  0.069 
 C3 #14     O6 #6       3.488   -0.041    0.199   -0.239   -8.792  3.795  0.069 
 C3 #14     N3 #11      4.334   -0.057    0.023   -0.080   15.205  3.984  0.070 
 C4 #15     O1 #1       4.222   -0.047    0.014   -0.061  -20.974  3.747  0.067 
 C4 #15     O2 #2       3.835   -0.067    0.055   -0.122  -20.635  3.771  0.068 
 C4 #15     O3 #3       2.906    0.809    1.586   -0.778  -20.738  3.795  0.069 
 C4 #15     O4 #4       3.447   -0.029    0.229   -0.258  -17.531  3.795  0.069 
 C4 #15     O7 #7       4.332   -0.046    0.012   -0.058  -18.654  3.795  0.069 
 C4 #15     N3 #11      3.833   -0.066    0.114   -0.180   25.374  3.984  0.070 
 C4 #15     C1 #12      3.003    0.913    1.727   -0.814   19.099  3.961  0.068 
 C5 #16     O1 #1       3.598   -0.035    0.176   -0.212   11.216  3.916  0.061 
 C5 #16     O2 #2       4.253   -0.052    0.023   -0.075   15.124  3.936  0.063 
 C5 #16     O3 #3       3.033    0.741    1.460   -0.719   16.143  3.955  0.064 
 C5 #16     O4 #4       4.393   -0.048    0.016   -0.065   11.200  3.955  0.064 
 C5 #16     O5 #5       3.661   -0.043    0.170   -0.213   10.057  3.955  0.064 
 C5 #16     O6 #6       2.690    3.082    4.629   -1.548   13.624  3.955  0.064 
 C5 #16     O7 #7       2.842    1.701    2.791   -1.090   12.907  3.955  0.064 
 C5 #16     O8 #8       3.292    0.175    0.599   -0.424   11.168  3.955  0.064 
 C5 #16     N1 #9       3.235    0.548    1.207   -0.659  -17.474  4.115  0.069 
 C5 #16     C2 #13      2.924    1.782    2.918   -1.136   -8.229  4.075  0.067 
 C6 #17     O2 #2       3.756   -0.057    0.113   -0.170   -9.736  3.936  0.063 
 C6 #17     O3 #3       3.016    0.802    1.547   -0.745  -12.323  3.955  0.064 
 C6 #17     O6 #6       3.830   -0.062    0.097   -0.159   -9.737  3.955  0.064 
 C6 #17     N1 #9       3.432    0.179    0.629   -0.450   16.688  4.115  0.069 
 C6 #17     N2 #10      3.678   -0.008    0.280   -0.288   11.691  4.115  0.069 
 C6 #17     C3 #14      2.898    1.979    3.184   -1.205    4.441  4.075  0.067 
 C7 #18     O3 #3       4.417   -0.043    0.010   -0.053    7.538  3.823  0.068 
 C7 #18     O5 #5       2.855    1.125    2.030   -0.904    8.694  3.823  0.068 
 C7 #18     O6 #6       3.371    0.015    0.324   -0.310    7.382  3.823  0.068 
 C7 #18     N1 #9       3.835   -0.064    0.122   -0.186   -9.998  4.006  0.070 
 C7 #18     C1 #12      3.992   -0.068    0.066   -0.134   -7.924  3.984  0.068 
 C7 #18     C2 #13      3.358    0.115    0.512   -0.397   -4.860  3.961  0.068 
 C7 #18     C6 #17      3.559    0.044    0.378   -0.334   -2.944  4.095  0.067 
 C8 #19     O5 #5       3.540   -0.046    0.180   -0.226    9.621  3.823  0.068 
 C8 #19     O6 #6       3.615   -0.058    0.138   -0.197    9.422  3.823  0.068 
 C8 #19     N2 #10      3.095    0.724    1.469   -0.745  -12.668  4.006  0.070 
 C8 #19     C3 #14      3.984   -0.068    0.063   -0.131   -2.966  3.961  0.068 
 C8 #19     C5 #16      3.189    0.615    1.293   -0.678    4.433  4.095  0.067 
 C8 #19     C6 #17      4.335   -0.060    0.032   -0.092   -3.314  4.095  0.067 
 C9 #20     O5 #5       4.325   -0.047    0.014   -0.061    7.895  3.823  0.068 
 C9 #20     N2 #10      3.790   -0.060    0.141   -0.201  -10.374  4.006  0.070 
 C9 #20     N3 #11      4.639   -0.043    0.010   -0.053  -11.837  4.006  0.070 
 C9 #20     C1 #12      4.350   -0.055    0.022   -0.076   -7.466  3.984  0.068 
 C9 #20     C2 #13      3.995   -0.067    0.061   -0.128   -5.598  3.961  0.068 
 C9 #20     C3 #14      3.701   -0.052    0.159   -0.211   -3.190  3.961  0.068 
 C9 #20     C5 #16      3.026    1.261    2.209   -0.948    4.667  4.095  0.067 
 C9 #20     C6 #17      3.795   -0.046    0.174   -0.220   -3.779  4.095  0.067 
 C10 #21    O1 #1       3.182    0.106    0.491   -0.385    0.000  3.747  0.067 
 C10 #21    N1 #9       3.845   -0.066    0.110   -0.176    0.000  3.984  0.070 
 C10 #21    N3 #11      4.426   -0.052    0.018   -0.070    0.000  3.984  0.070 
 C10 #21    C4 #15      3.225    0.261    0.758   -0.497    0.000  3.938  0.068 
 C10 #21    C5 #16      3.574    0.024    0.337   -0.312    0.000  4.075  0.067 
 C10 #21    C6 #17      3.296    0.325    0.853   -0.528    0.000  4.075  0.067 
 C10 #21    C7 #18      3.272    0.217    0.686   -0.469    0.000  3.961  0.068 
 C10 #21    C8 #19      4.562   -0.043    0.011   -0.054    0.000  3.961  0.068 
 C10 #21    C9 #20      3.435    0.050    0.393   -0.343    0.000  3.961  0.068 
 H2 #22     O1 #1       2.220   -0.008    0.063   -0.071  -33.357  2.443  0.019 
 H2 #22     N1 #9       3.474   -0.031    0.019   -0.050   30.143  3.321  0.034 
 H2 #22     C1 #12      2.411    0.707    1.204   -0.498   20.021  3.299  0.033 
 H2 #22     C3 #14      3.243   -0.033    0.038   -0.071    7.267  3.276  0.033 
 H2 #22     C10 #21     2.688    0.122    0.361   -0.239    0.000  3.276  0.033 
 H3 #23     O2 #2       2.696    0.164    0.440   -0.275    0.000  3.325  0.035 
 H3 #23     O3 #3       3.198   -0.030    0.066   -0.097    0.000  3.368  0.034 
 H3 #23     O4 #4       2.356    1.226    1.918   -0.692    0.000  3.368  0.034 
 H3 #23     O5 #5       2.787    0.107    0.343   -0.236    0.000  3.368  0.034 
 H3 #23     N2 #10      2.900    0.200    0.455   -0.254    0.000  3.667  0.028 
 H3 #23     C1 #12      3.499   -0.026    0.044   -0.070    0.000  3.633  0.027 
 H3 #23     C5 #16      3.507   -0.016    0.066   -0.082    0.000  3.793  0.025 
 H3 #23     C6 #17      3.942   -0.023    0.015   -0.038    0.000  3.793  0.025 
 H3 #23     C7 #18      2.653    0.598    1.017   -0.419    0.000  3.633  0.027 
 H3 #23     C9 #20      3.901   -0.023    0.011   -0.034    0.000  3.633  0.027 
 H3 #23     C10 #21     2.771    0.305    0.610   -0.306    0.000  3.599  0.028 
 H5 #24     O6 #6       2.530    0.525    0.964   -0.439  -10.038  3.368  0.034 
 H5 #24     O7 #7       2.670    0.239    0.550   -0.311   -9.523  3.368  0.034 
 H5 #24     O8 #8       3.503   -0.033    0.021   -0.053   -7.291  3.368  0.034 
 H5 #24     N2 #10      2.774    0.386    0.724   -0.338   10.582  3.667  0.028 
 H5 #24     N3 #11      2.578    0.936    1.475   -0.540   11.878  3.667  0.028 
 H5 #24     C1 #12      3.468   -0.025    0.049   -0.074    5.252  3.633  0.027 
 H5 #24     C3 #14      3.551   -0.028    0.033   -0.061    2.492  3.599  0.028 
 H5 #24     C7 #18      2.971    0.109    0.312   -0.203   -2.412  3.633  0.027 
 H5 #24     C8 #19      3.063    0.054    0.221   -0.167   -3.201  3.633  0.027 
 H5 #24     C9 #20      3.214    0.004    0.126   -0.122   -3.053  3.633  0.027 
 H7 #25     O5 #5       2.761    0.130    0.381   -0.251   -6.143  3.368  0.034 
 H7 #25     N1 #9       3.932   -0.024    0.011   -0.035    6.670  3.667  0.028 
 H7 #25     N2 #10      2.843    0.272    0.561   -0.289    6.886  3.667  0.028 
 H7 #25     C2 #13      3.572   -0.028    0.031   -0.059    3.126  3.599  0.028 
 H7 #25     C3 #14      2.655    0.539    0.941   -0.402    2.211  3.599  0.028 
 H7 #25     C5 #16      3.498   -0.015    0.068   -0.083   -2.023  3.793  0.025 
 H7 #25     C10 #21     3.387   -0.023    0.060   -0.084    0.000  3.599  0.028 
 H7 #25     H3 #23      2.294    0.224    0.454   -0.230    0.000  2.970  0.022 
 H81 #26    O6 #6       3.199   -0.030    0.066   -0.096   -5.314  3.368  0.034 
 H81 #26    N2 #10      3.069    0.066    0.243   -0.176    8.516  3.667  0.028 
 H81 #26    C4 #15      2.895    0.151    0.382   -0.231    4.003  3.599  0.028 
 H81 #26    C5 #16      3.006    0.171    0.393   -0.222   -3.132  3.793  0.025 
 H81 #26    H5 #24      2.520    0.036    0.161   -0.126    1.938  2.970  0.022 
 H81 #26    H7 #25      3.116   -0.020    0.012   -0.031    0.787  2.970  0.022 
 H82 #27    N2 #10      3.720   -0.027    0.023   -0.050    7.045  3.667  0.028 
 H82 #27    C4 #15      3.543   -0.028    0.034   -0.062    3.281  3.599  0.028 
 H82 #27    H7 #25      2.474    0.058    0.199   -0.142    0.987  2.970  0.022 
 H91 #28    C4 #15      3.608   -0.028    0.027   -0.055    3.223  3.599  0.028 
 H91 #28    C5 #16      4.044   -0.022    0.011   -0.032   -2.337  3.793  0.025 
 H91 #28    C10 #21     3.593   -0.028    0.029   -0.057    0.000  3.599  0.028 
 H91 #28    H7 #25      2.520    0.035    0.161   -0.126    0.969  2.970  0.022 
 H91 #28    H81 #26     3.093   -0.020    0.013   -0.033    0.792  2.970  0.022 
 H91 #28    H82 #27     2.506    0.042    0.172   -0.130    0.975  2.970  0.022 
 H92 #29    N3 #11      3.846   -0.026    0.015   -0.041    7.123  3.667  0.028 
 H92 #29    C4 #15      2.993    0.077    0.263   -0.186    3.874  3.599  0.028 
 H92 #29    C5 #16      2.732    0.630    1.040   -0.410   -3.440  3.793  0.025 
 H92 #29    C6 #17      3.266    0.025    0.155   -0.130    2.191  3.793  0.025 
 H92 #29    C10 #21     3.475   -0.027    0.044   -0.071    0.000  3.599  0.028 
 H92 #29    H5 #24      2.827   -0.019    0.040   -0.060    1.731  2.970  0.022 
 H92 #29    H81 #26     2.498    0.045    0.178   -0.133    0.977  2.970  0.022 
 H92 #29    H82 #27     3.083   -0.020    0.013   -0.034    0.795  2.970  0.022 
 H101 #30   O1 #1       3.095   -0.030    0.075   -0.106    0.000  3.280  0.036 
 H101 #30   O2 #2       2.490    0.559    1.018   -0.459    0.000  3.325  0.035 
 H101 #30   C1 #12      2.811    0.278    0.567   -0.290    0.000  3.633  0.027 
 H101 #30   C3 #14      3.500   -0.027    0.040   -0.067    0.000  3.599  0.028 
 H101 #30   C6 #17      3.860   -0.024    0.020   -0.044    0.000  3.793  0.025 
 H101 #30   H2 #22      2.464    0.004    0.099   -0.095    0.000  2.792  0.021 
 H102 #31   O1 #1       3.468   -0.033    0.018   -0.050    0.000  3.280  0.036 
 H102 #31   O2 #2       3.317   -0.035    0.036   -0.072    0.000  3.325  0.035 
 H102 #31   C1 #12      2.658    0.584    0.999   -0.414    0.000  3.633  0.027 
 H102 #31   C3 #14      2.976    0.088    0.281   -0.193    0.000  3.599  0.028 
 H102 #31   C4 #15      3.086    0.033    0.185   -0.153    0.000  3.599  0.028 
 H102 #31   C5 #16      3.189    0.052    0.204   -0.152    0.000  3.793  0.025 
 H102 #31   C6 #17      3.017    0.161    0.378   -0.217    0.000  3.793  0.025 
 H102 #31   C7 #18      2.874    0.197    0.448   -0.251    0.000  3.633  0.027 
 H102 #31   C8 #19      3.909   -0.023    0.011   -0.034    0.000  3.633  0.027 
 H102 #31   C9 #20      2.614    0.715    1.176   -0.461    0.000  3.633  0.027 
 H102 #31   H91 #28     2.797   -0.018    0.046   -0.064    0.000  2.970  0.022 
 H102 #31   H92 #29     2.485    0.052    0.189   -0.138    0.000  2.970  0.022 
 H103 #32   O2 #2       2.699    0.161    0.434   -0.273    0.000  3.325  0.035 
 H103 #32   C1 #12      3.446   -0.024    0.054   -0.078    0.000  3.633  0.027 
 H103 #32   C3 #14      2.736    0.364    0.695   -0.331    0.000  3.599  0.028 
 H103 #32   C4 #15      3.484   -0.027    0.042   -0.069    0.000  3.599  0.028 
 H103 #32   C7 #18      3.224    0.001    0.121   -0.119    0.000  3.633  0.027 
 H103 #32   C9 #20      3.525   -0.027    0.040   -0.067    0.000  3.633  0.027 
 H103 #32   H3 #23      2.491    0.049    0.184   -0.135    0.000  2.970  0.022 
 H103 #32   H7 #25      2.985   -0.022    0.020   -0.042    0.000  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


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

 New Subject Molecule:
                                                                       9832115511

 
 
 New Structure Name/Conformational Index: CIPVOM

 RING  1 HAS   2 SUBRINGS
      PI PAIR ON SP2-N           3
      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
 
 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>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 N11 #1        9    N21 #2        9    N31 #3       10    N41 #4       39
 N51 #5       65    C61 #6       64    C71 #7       64    C711 #8      63
 C311 #9       1    C611 #10      1    O721 #11      7    C731 #12      3
 O741 #13      6    C751 #14      1    C761 #15      1    H311 #16      5
 H321 #17      5    H331 #18      5    H611 #19      5    H621 #20      5
 H631 #21      5    H751 #22      5    H752 #23      5    H761 #24      5
 H762 #25      5    H763 #26      5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 N11 #1      N=N    N21 #2      N=N    N31 #3      NN=N   N41 #4      NPYL
 N51 #5      N5A    C61 #6      C5B    C71 #7      C5B    C711 #8     C5A 
 C311 #9     CR     C611 #10    CR     O721 #11    O=CO   C731 #12    COO 
 O741 #13    OC=O   C751 #14    CR     C761 #15    CR     H311 #16    HC  
 H321 #17    HC     H331 #18    HC     H611 #19    HC     H621 #20    HC  
 H631 #21    HC     H751 #22    HC     H752 #23    HC     H761 #24    HC  
 H762 #25    HC     H763 #26    HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 N11 #1    -0.126    N21 #2    -0.062    N31 #3    -0.378    N41 #4     0.710
 N51 #5    -0.707    C61 #6     0.108    C71 #7    -0.086    C711 #8   -0.026
 C311 #9    0.300    C611 #10   0.181    O721 #11  -0.570    C731 #12   0.806
 O741 #13  -0.430    C751 #14   0.280    C761 #15   0.000    H311 #16   0.000
 H321 #17   0.000    H331 #18   0.000    H611 #19   0.000    H621 #20   0.000
 H631 #21   0.000    H751 #22   0.000    H752 #23   0.000    H761 #24   0.000
 H762 #25   0.000    H763 #26   0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 N11 #1     0.000    N21 #2     0.000    N31 #3     0.000    N41 #4     0.000
 N51 #5     0.000    C61 #6     0.000    C71 #7     0.000    C711 #8    0.000
 C311 #9    0.000    C611 #10   0.000    O721 #11   0.000    C731 #12   0.000
 O741 #13   0.000    C751 #14   0.000    C761 #15   0.000    H311 #16   0.000
 H321 #17   0.000    H331 #18   0.000    H611 #19   0.000    H621 #20   0.000
 H631 #21   0.000    H751 #22   0.000    H752 #23   0.000    H761 #24   0.000
 H762 #25   0.000    H763 #26   0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     -2.84100
 
 Bond Stretching          2.75846
 Angle Bending           18.17370
 Out-of-Plane Bending    -1.89218
 Stretch-Bend            -0.39963
 Bond Torsion
     Rotatable Bonds     -2.10138
     Ring Bonds           2.03774
     Total Torsion       -0.06365
 Nonbonded
     vdW Repulsion       27.41545
     vdW Attraction     -18.65806
     Net vdW              8.75739
 Electrostatic          -30.17511
 
     RMS gradient =  1.51E-02 Kcal/A
 OPTIMOL>  # anal
 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
 ----------------------------------------------------------------------------------------
 N11 #1     N21 #2         9    9     0      1.279    1.243    0.036     0.616     7.256
 N11 #1     C711 #8        9   63     1      1.351    1.345    0.006     0.017     6.824
 N21 #2     N31 #3         9   10     0      1.406    1.347    0.059     0.985     4.480
 N31 #3     N41 #4        10   39     0      1.340    1.352   -0.012     0.047     4.382
 N31 #3     C311 #9       10    1     0      1.439    1.436    0.003     0.003     4.664
 N41 #4     N51 #5        39   65     0      1.324    1.339   -0.015     0.093     5.513
 N41 #4     C711 #8       39   63     0      1.335    1.364   -0.029     0.394     6.301
 N51 #5     C61 #6        65   64     0      1.350    1.335    0.015     0.137     8.258
 C61 #6     C71 #7        64   64     0      1.442    1.418    0.024     0.170     4.313
 C61 #6     C611 #10      64    1     0      1.486    1.469    0.017     0.094     4.518
 C71 #7     C711 #8       64   63     0      1.372    1.377   -0.005     0.012     7.118
 C71 #7     C731 #12      64    3     1      1.443    1.431    0.012     0.058     5.288
 C311 #9    H311 #16       1    5     0      1.094    1.093    0.001     0.000     4.766
 C311 #9    H321 #17       1    5     0      1.094    1.093    0.001     0.000     4.766
 C311 #9    H331 #18       1    5     0      1.094    1.093    0.001     0.000     4.766
 C611 #10   H611 #19       1    5     0      1.095    1.093    0.002     0.001     4.766
 C611 #10   H621 #20       1    5     0      1.095    1.093    0.002     0.001     4.766
 C611 #10   H631 #21       1    5     0      1.095    1.093    0.002     0.001     4.766
 O721 #11   C731 #12       7    3     0      1.225    1.222    0.003     0.008    12.950
 C731 #12   O741 #13       3    6     0      1.363    1.355    0.008     0.026     5.801
 O741 #13   C751 #14       6    1     0      1.432    1.418    0.014     0.067     5.047
 C751 #14   C761 #15       1    1     0      1.516    1.508    0.008     0.020     4.258
 C751 #14   H751 #22       1    5     0      1.096    1.093    0.003     0.003     4.766
 C751 #14   H752 #23       1    5     0      1.096    1.093    0.003     0.002     4.766
 C761 #15   H761 #24       1    5     0      1.095    1.093    0.002     0.001     4.766
 C761 #15   H762 #25       1    5     0      1.094    1.093    0.001     0.000     4.766
 C761 #15   H763 #26       1    5     0      1.095    1.093    0.002     0.001     4.766

      TOTAL BOND STRAIN ENERGY =     2.7585


 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
 -------------------------------------------------------------------------------------------------
 N21  N11 #1     C711   9    9   63    1     108.201    112.325     -4.124      0.506      1.320
 N11  N21 #2     N31    9    9   10    0     108.823    109.154     -0.331      0.004      1.518
 N21  N31 #3     N41    9   10   39    0     105.895    115.309     -9.414      2.712      1.310
 N21  N31 #3     C311   9   10    1    0     116.786    117.005     -0.219      0.001      1.132
 N41  N31 #3     C311  39   10    1    0     122.335    120.838      1.497      0.052      1.060
 N31  N41 #4     N51   10   39   65    0     135.608    124.961     10.647      2.572      1.118
 N31  N41 #4     C711  10   39   63    0     107.483    119.788    -12.305      3.998      1.109
 N51  N41 #4     C711  65   39   63    0     116.850    112.087      4.763      0.617      1.284
 N41  N51 #5     C61   39   65   64    0     101.599    101.550      0.049      0.000      1.738
 N51  C61 #6     C71   65   64   64    0     112.362    113.570     -1.208      0.030      0.916
 N51  C61 #6     C611  65   64    1    0     120.037    120.640     -0.603      0.008      0.963
 C71  C61 #6     C611  64   64    1    0     127.601    128.061     -0.460      0.004      0.766
 C61  C71 #7     C711  64   64   63    0     102.977    108.239     -5.262      0.545      0.866
 C61  C71 #7     C731  64   64    3    1     128.804    128.286      0.518      0.005      0.774
 C711 C71 #7     C731  63   64    3    1     128.219    124.890      3.329      0.196      0.828
 N11  C711 #8    N41    9   63   39    1     109.256    121.741    -12.485      3.967      1.068
 N11  C711 #8    C71    9   63   64    1     144.532    134.237     10.295      1.734      0.804
 N41  C711 #8    C71   39   63   64    0     106.211    107.255     -1.044      0.020      0.813
 N31  C311 #9    H311  10    1    5    0     109.711    107.646      2.065      0.068      0.740
 N31  C311 #9    H321  10    1    5    0     109.074    107.646      1.428      0.033      0.740
 N31  C311 #9    H331  10    1    5    0     109.396    107.646      1.750      0.049      0.740
 H311 C311 #9    H321   5    1    5    0     109.788    108.836      0.952      0.010      0.516
 H311 C311 #9    H331   5    1    5    0     109.903    108.836      1.067      0.013      0.516
 H321 C311 #9    H331   5    1    5    0     108.950    108.836      0.114      0.000      0.516
 C61  C611 #10   H611  64    1    5    0     110.400    110.457     -0.057      0.000      0.622
 C61  C611 #10   H621  64    1    5    0     110.402    110.457     -0.055      0.000      0.622
 C61  C611 #10   H631  64    1    5    0     111.485    110.457      1.028      0.014      0.622
 H611 C611 #10   H621   5    1    5    0     108.638    108.836     -0.198      0.000      0.516
 H611 C611 #10   H631   5    1    5    0     107.907    108.836     -0.929      0.010      0.516
 H621 C611 #10   H631   5    1    5    0     107.907    108.836     -0.929      0.010      0.516
 C71  C731 #12   O721  64    3    7    1     122.906    124.133     -1.227      0.036      1.071
 C71  C731 #12   O741  64    3    6    1     112.876    111.993      0.883      0.022      1.267
 O721 C731 #12   O741   7    3    6    0     124.218    124.425     -0.207      0.001      1.155
 C731 O741 #13   C751   3    6    1    0     114.572    108.055      6.517      0.820      0.923
 O741 C751 #14   C761   6    1    1    0     108.149    108.133      0.016      0.000      0.992
 O741 C751 #14   H751   6    1    5    0     109.739    108.577      1.162      0.023      0.781
 O741 C751 #14   H752   6    1    5    0     109.737    108.577      1.160      0.023      0.781
 C761 C751 #14   H751   1    1    5    0     109.729    110.549     -0.820      0.009      0.636
 C761 C751 #14   H752   1    1    5    0     109.733    110.549     -0.816      0.009      0.636
 H751 C751 #14   H752   5    1    5    0     109.732    108.836      0.896      0.009      0.516
 C751 C761 #15   H761   1    1    5    0     110.609    110.549      0.060      0.000      0.636
 C751 C761 #15   H762   1    1    5    0     110.909    110.549      0.360      0.002      0.636
 C751 C761 #15   H763   1    1    5    0     110.606    110.549      0.057      0.000      0.636
 H761 C761 #15   H762   5    1    5    0     108.856    108.836      0.020      0.000      0.516
 H761 C761 #15   H763   5    1    5    0     106.893    108.836     -1.943      0.043      0.516
 H762 C761 #15   H763   5    1    5    0     108.857    108.836      0.021      0.000      0.516

     TOTAL ANGLE STRAIN ENERGY =    18.1737


 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
 -------------------------------------------------------------------------------------------------
 N21  N11 #1     C711   9    9   63    2     108.201     -4.124      0.036     -0.111      0.300
 C711 N11 #1     N21   63    9    9    2     108.201     -4.124      0.006     -0.019      0.300
 N11  N21 #2     N31    9    9   10    0     108.823     -0.331      0.036     -0.009      0.300
 N31  N21 #2     N11   10    9    9    0     108.823     -0.331      0.059     -0.015      0.300
 N21  N31 #3     N41    9   10   39    0     105.895     -9.414      0.059     -0.416      0.300
 N41  N31 #3     N21   39   10    9    0     105.895     -9.414     -0.012      0.085      0.300
 N21  N31 #3     C311   9   10    1    0     116.786     -0.219      0.059     -0.010      0.300
 C311 N31 #3     N21    1   10    9    0     116.786     -0.219      0.003     -0.001      0.300
 N41  N31 #3     C311  39   10    1    0     122.335      1.497     -0.012     -0.014      0.300
 C311 N31 #3     N41    1   10   39    0     122.335      1.497      0.003      0.004      0.300
 N31  N41 #4     N51   10   39   65    0     135.608     10.647     -0.012     -0.096      0.300
 N51  N41 #4     N31   65   39   10    0     135.608     10.647     -0.015     -0.121      0.300
 N31  N41 #4     C711  10   39   63    0     107.483    -12.305     -0.012      0.111      0.300
 C711 N41 #4     N31   63   39   10    0     107.483    -12.305     -0.029      0.265      0.300
 N51  N41 #4     C711  65   39   63    0     116.850      4.763     -0.015     -0.091      0.506
 C711 N41 #4     N51   63   39   65    0     116.850      4.763     -0.029     -0.254      0.741
 N41  N51 #5     C61   39   65   64    0     101.599      0.049     -0.015     -0.001      0.528
 C61  N51 #5     N41   64   65   39    0     101.599      0.049      0.015      0.001      0.644
 N51  C61 #6     C71   65   64   64    0     112.362     -1.208      0.015     -0.019      0.403
 C71  C61 #6     N51   64   64   65    0     112.362     -1.208      0.024     -0.006      0.079
 N51  C61 #6     C611  65   64    1    0     120.037     -0.603      0.015     -0.007      0.300
 C611 C61 #6     N51    1   64   65    0     120.037     -0.603      0.017     -0.008      0.300
 C71  C61 #6     C611  64   64    1    0     127.601     -0.460      0.024     -0.008      0.300
 C611 C61 #6     C71    1   64   64    0     127.601     -0.460      0.017     -0.006      0.300
 C61  C71 #7     C711  64   64   63    0     102.977     -5.262      0.024     -0.010      0.030
 C711 C71 #7     C61   63   64   64    0     102.977     -5.262     -0.005      0.013      0.206
 C61  C71 #7     C731  64   64    3    1     128.804      0.518      0.024      0.009      0.300
 C731 C71 #7     C61    3   64   64    1     128.804      0.518      0.012      0.005      0.300
 C711 C71 #7     C731  63   64    3    1     128.219      3.329     -0.005     -0.012      0.300
 C731 C71 #7     C711   3   64   63    1     128.219      3.329      0.012      0.031      0.300
 N11  C711 #8    N41    9   63   39    1     109.256    -12.485      0.006     -0.056      0.300
 N41  C711 #8    N11   39   63    9    1     109.256    -12.485     -0.029      0.269      0.300
 N11  C711 #8    C71    9   63   64    1     144.532     10.295      0.006      0.046      0.300
 C71  C711 #8    N11   64   63    9    1     144.532     10.295     -0.005     -0.037      0.300
 N41  C711 #8    C71   39   63   64    0     106.211     -1.044     -0.029      0.032      0.422
 C71  C711 #8    N41   64   63   39    0     106.211     -1.044     -0.005      0.005      0.409
 N31  C311 #9    H311  10    1    5    0     109.711      2.065      0.003      0.004      0.261
 H311 C311 #9    N31    5    1   10    0     109.711      2.065      0.001      0.000      0.043
 N31  C311 #9    H321  10    1    5    0     109.074      1.428      0.003      0.003      0.261
 H321 C311 #9    N31    5    1   10    0     109.074      1.428      0.001      0.000      0.043
 N31  C311 #9    H331  10    1    5    0     109.396      1.750      0.003      0.004      0.261
 H331 C311 #9    N31    5    1   10    0     109.396      1.750      0.001      0.000      0.043
 H311 C311 #9    H321   5    1    5    0     109.788      0.952      0.001      0.000      0.115
 H321 C311 #9    H311   5    1    5    0     109.788      0.952      0.001      0.000      0.115
 H311 C311 #9    H331   5    1    5    0     109.903      1.067      0.001      0.000      0.115
 H331 C311 #9    H311   5    1    5    0     109.903      1.067      0.001      0.000      0.115
 H321 C311 #9    H331   5    1    5    0     108.950      0.114      0.001      0.000      0.115
 H331 C311 #9    H321   5    1    5    0     108.950      0.114      0.001      0.000      0.115
 C61  C611 #10   H611  64    1    5    0     110.400     -0.057      0.017     -0.001      0.300
 H611 C611 #10   C61    5    1   64    0     110.400     -0.057      0.002      0.000      0.100
 C61  C611 #10   H621  64    1    5    0     110.402     -0.055      0.017     -0.001      0.300
 H621 C611 #10   C61    5    1   64    0     110.402     -0.055      0.002      0.000      0.100
 C61  C611 #10   H631  64    1    5    0     111.485      1.028      0.017      0.013      0.300
 H631 C611 #10   C61    5    1   64    0     111.485      1.028      0.002      0.001      0.100
 H611 C611 #10   H621   5    1    5    0     108.638     -0.198      0.002      0.000      0.115
 H621 C611 #10   H611   5    1    5    0     108.638     -0.198      0.002      0.000      0.115
 H611 C611 #10   H631   5    1    5    0     107.907     -0.929      0.002      0.000      0.115
 H631 C611 #10   H611   5    1    5    0     107.907     -0.929      0.002     -0.001      0.115
 H621 C611 #10   H631   5    1    5    0     107.907     -0.929      0.002      0.000      0.115
 H631 C611 #10   H621   5    1    5    0     107.907     -0.929      0.002     -0.001      0.115
 C71  C731 #12   O721  64    3    7    2     122.906     -1.227      0.012     -0.012      0.300
 O721 C731 #12   C71    7    3   64    2     122.906     -1.227      0.003     -0.003      0.300
 C71  C731 #12   O741  64    3    6    2     112.876      0.883      0.012      0.008      0.300
 O741 C731 #12   C71    6    3   64    2     112.876      0.883      0.008      0.005      0.300
 O721 C731 #12   O741   7    3    6    0     124.218     -0.207      0.003     -0.001      0.578
 O741 C731 #12   O721   6    3    7    0     124.218     -0.207      0.008     -0.002      0.494
 C731 O741 #13   C751   3    6    1    0     114.572      6.517      0.008      0.033      0.252
 C751 O741 #13   C731   1    6    3    0     114.572      6.517      0.014     -0.035     -0.153
 O741 C751 #14   C761   6    1    1    0     108.149      0.016      0.014      0.000      0.417
 C761 C751 #14   O741   1    1    6    0     108.149      0.016      0.008      0.000      0.173
 O741 C751 #14   H751   6    1    5    0     109.739      1.162      0.014      0.018      0.436
 H751 C751 #14   O741   5    1    6    0     109.739      1.162      0.003      0.000      0.013
 O741 C751 #14   H752   6    1    5    0     109.737      1.160      0.014      0.018      0.436
 H752 C751 #14   O741   5    1    6    0     109.737      1.160      0.003      0.000      0.013
 C761 C751 #14   H751   1    1    5    0     109.729     -0.820      0.008     -0.004      0.227
 H751 C751 #14   C761   5    1    1    0     109.729     -0.820      0.003      0.000      0.070
 C761 C751 #14   H752   1    1    5    0     109.733     -0.816      0.008     -0.004      0.227
 H752 C751 #14   C761   5    1    1    0     109.733     -0.816      0.003      0.000      0.070
 H751 C751 #14   H752   5    1    5    0     109.732      0.896      0.003      0.001      0.115
 H752 C751 #14   H751   5    1    5    0     109.732      0.896      0.003      0.001      0.115
 C751 C761 #15   H761   1    1    5    0     110.609      0.060      0.008      0.000      0.227
 H761 C761 #15   C751   5    1    1    0     110.609      0.060      0.002      0.000      0.070
 C751 C761 #15   H762   1    1    5    0     110.909      0.360      0.008      0.002      0.227
 H762 C761 #15   C751   5    1    1    0     110.909      0.360      0.001      0.000      0.070
 C751 C761 #15   H763   1    1    5    0     110.606      0.057      0.008      0.000      0.227
 H763 C761 #15   C751   5    1    1    0     110.606      0.057      0.002      0.000      0.070
 H761 C761 #15   H762   5    1    5    0     108.856      0.020      0.002      0.000      0.115
 H762 C761 #15   H761   5    1    5    0     108.856      0.020      0.001      0.000      0.115
 H761 C761 #15   H763   5    1    5    0     106.893     -1.943      0.002     -0.001      0.115
 H763 C761 #15   H761   5    1    5    0     106.893     -1.943      0.002     -0.001      0.115
 H762 C761 #15   H763   5    1    5    0     108.857      0.021      0.001      0.000      0.115
 H763 C761 #15   H762   5    1    5    0     108.857      0.021      0.002      0.000      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.3996


 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
 --------------------------------------------------------------------------------
 N21  N31  N41  C311 #9        9 10 39  1        34.964      -0.536     -0.020
 N21  N31  C311 N41 #4         9 10  1 39       -38.127      -0.637     -0.020
 N41  N31  C311 N21 #2        39 10  1  9        40.716      -0.727     -0.020
 N31  N41  N51  C711 #8       10 39 65 63         2.884       0.004      0.020
 N31  N41  C711 N51 #5        10 39 63 65        -2.115       0.002      0.020
 N51  N41  C711 N31 #3        65 39 63 10         2.261       0.002      0.020
 N51  C61  C71  C611 #10      65 64 64  1        -0.124       0.000      0.040
 N51  C61  C611 C71 #7        65 64  1 64         0.132       0.000      0.040
 C71  C61  C611 N51 #5        64 64  1 65        -0.145       0.000      0.040
 C61  C71  C711 C731 #12      64 64 63  3         0.000       0.000      0.040
 C61  C71  C731 C711 #8       64 64  3 63         0.000       0.000      0.040
 C711 C71  C731 C61 #6        63 64  3 64         0.000       0.000      0.040
 N11  C711 N41  C71 #7         9 63 39 64        -0.113       0.000      0.050
 N11  C711 C71  N41 #4         9 63 64 39         0.184       0.000      0.050
 N41  C711 C71  N11 #1        39 63 64  9        -0.111       0.000      0.050
 C71  C731 O721 O741 #13      64  3  7  6        -0.078       0.000      0.127
 C71  C731 O741 O721 #11      64  3  6  7         0.071       0.000      0.127
 O721 C731 O741 C71 #7         7  3  6 64        -0.079       0.000      0.127

     TOTAL OUT-OF-PLANE STRAIN ENERGY =    -1.8922


 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
 ------------------------------------------------------------------------------------------------------
 N11  N21 #2     N31 #3     N41       9   9  10  39     0      -6.081     0.067   0.000   6.000   0.000
 N11  N21 #2     N31 #3     C311      9   9  10   1     0    -146.144     1.862   0.000   6.000   0.000
 N11  C711 #8    N41 #4     N31       9  63  39  10     0      -2.224     0.006   0.000   4.000   0.000
 N11  C711 #8    N41 #4     N51       9  63  39  65     0    -179.854     0.000   0.000   4.000   0.000
 N11  C711 #8    C71 #7     C61       9  63  64  64     0    -179.932     0.000   0.000   7.000   0.000
 N11  C711 #8    C71 #7     C731      9  63  64   3     0       0.113     0.000   0.000   7.000   0.000
 N21  N11 #1     C711 #8    N41       9   9  63  39     1      -1.682     0.002   0.000   1.800   0.000
 N21  N11 #1     C711 #8    C71       9   9  63  64     1     178.123     0.002   0.000   1.800   0.000
 N21  N31 #3     N41 #4     N51       9  10  39  65     0    -178.131     0.000   0.000   0.000   0.000
 N21  N31 #3     N41 #4     C711      9  10  39  63     0       4.893     0.000   0.000   0.000   0.000
 N21  N31 #3     C311 #9    H311      9  10   1   5     0      67.515     0.011   0.000   0.000   0.300
 N21  N31 #3     C311 #9    H321      9  10   1   5     0     -52.775     0.011   0.000   0.000   0.300
 N21  N31 #3     C311 #9    H331      9  10   1   5     0    -171.854     0.013   0.000   0.000   0.300
 N31  N21 #2     N11 #1     C711     10   9   9  63     0       4.747     0.082   0.000  12.000   0.000
 N31  N41 #4     N51 #5     C61      10  39  65  64     0    -177.039     0.011   0.000   4.000   0.000
 N31  N41 #4     C711 #8    C71      10  39  63  64     0     177.894     0.005   0.000   4.000   0.000
 N41  N31 #3     C311 #9    H311     39  10   1   5     0     -65.538     0.006   0.000   0.000   0.300
 N41  N31 #3     C311 #9    H321     39  10   1   5     0     174.171     0.007   0.000   0.000   0.300
 N41  N31 #3     C311 #9    H331     39  10   1   5     0      55.093     0.005   0.000   0.000   0.300
 N41  N51 #5     C61 #6     C71      39  65  64  64     0       0.173     0.000   0.000   7.000   0.000
 N41  N51 #5     C61 #6     C611     39  65  64   1     0    -179.970     0.000   0.000   7.000   0.000
 N41  C711 #8    C71 #7     C61      39  63  64  64     0      -0.124     0.000   0.000   7.000   0.000
 N41  C711 #8    C71 #7     C731     39  63  64   3     0     179.921     0.000   0.000   7.000   0.000
 N51  N41 #4     N31 #3     C311     65  39  10   1     0     -40.838     0.000   0.000   0.000   0.000
 N51  N41 #4     C711 #8    C71      65  39  63  64     0       0.264     0.000   0.000   4.000   0.000
 N51  C61 #6     C71 #7     C711     65  64  64  63     0      -0.033     0.000   0.000   7.000   0.000
 N51  C61 #6     C71 #7     C731     65  64  64   3     0     179.922     0.000   0.000   7.000   0.000
 N51  C61 #6     C611 #10   H611     65  64   1   5     0     120.045     0.000   0.000   0.000   0.000
 N51  C61 #6     C611 #10   H621     65  64   1   5     0    -119.815     0.000   0.000   0.000   0.000
 N51  C61 #6     C611 #10   H631     65  64   1   5     0       0.115     0.000   0.000   0.000   0.000
 C61  N51 #5     N41 #4     C711     64  65  39  63     0      -0.272     0.000   0.000   4.000   0.000
 C61  C71 #7     C731 #12   O721     64  64   3   7     1       0.149     0.000   0.000   2.500   0.000
 C61  C71 #7     C731 #12   O741     64  64   3   6     1    -179.935     0.000   0.000   2.500   0.000
 C71  C61 #6     C611 #10   H611     64  64   1   5     0     -60.122     0.000   0.000   0.000   0.000
 C71  C61 #6     C611 #10   H621     64  64   1   5     0      60.018     0.000   0.000   0.000   0.000
 C71  C61 #6     C611 #10   H631     64  64   1   5     0     179.948     0.000   0.000   0.000   0.000
 C71  C731 #12   O741 #13   C751     64   3   6   1     2     179.914     0.000   0.000   5.500   0.000
 C711 N41 #4     N31 #3     C311     63  39  10   1     0     142.186     0.000   0.000   0.000   0.000
 C711 C71 #7     C61 #6     C611     63  64  64   1     0    -179.876     0.000   0.000   7.000   0.000
 C711 C71 #7     C731 #12   O721     63  64   3   7     1    -179.907     0.000   0.000   2.500   0.000
 C711 C71 #7     C731 #12   O741     63  64   3   6     1       0.008     0.000   0.000   2.500   0.000
 C611 C61 #6     C71 #7     C731      1  64  64   3     0       0.078     0.000   0.000   7.000   0.000
 O721 C731 #12   O741 #13   C751      7   3   6   1     0      -0.171    -0.253   0.682   7.184  -0.935
 C731 O741 #13   C751 #14   C761      3   6   1   1     0    -179.929     0.000  -0.547   0.000   0.320
 C731 O741 #13   C751 #14   H751      3   6   1   5     0     -60.256     0.428   0.572   0.000  -0.304
 C731 O741 #13   C751 #14   H752      3   6   1   5     0      60.395     0.427   0.572   0.000  -0.304
 O741 C751 #14   C761 #15   H761      6   1   1   5     0      59.116     0.295  -0.654   1.072   0.279
 O741 C751 #14   C761 #15   H762      6   1   1   5     0     180.000     0.000  -0.654   1.072   0.279
 O741 C751 #14   C761 #15   H763      6   1   1   5     0     -59.117     0.295  -0.654   1.072   0.279
 H751 C751 #14   C761 #15   H761      5   1   1   5     0     -60.563    -0.839   0.284  -1.386   0.314
 H751 C751 #14   C761 #15   H762      5   1   1   5     0      60.321    -0.834   0.284  -1.386   0.314
 H751 C751 #14   C761 #15   H763      5   1   1   5     0    -178.796     0.000   0.284  -1.386   0.314
 H752 C751 #14   C761 #15   H761      5   1   1   5     0     178.794     0.000   0.284  -1.386   0.314
 H752 C751 #14   C761 #15   H762      5   1   1   5     0     -60.322    -0.834   0.284  -1.386   0.314
 H752 C751 #14   C761 #15   H763      5   1   1   5     0      60.561    -0.839   0.284  -1.386   0.314

   TOTAL TORSION STRAIN ENERGY =    -0.0636


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

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
   -23.519     8.757    27.415   -18.658   -30.175    -2.101

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 N51 #5     N11 #1      3.420   -0.002    0.305   -0.307    6.393  3.841  0.072 
 N51 #5     N21 #2      3.510   -0.037    0.222   -0.259    3.065  3.841  0.072 
 C61 #6     N11 #1      3.551    0.009    0.304   -0.295   -0.939  4.015  0.066 
 C61 #6     N21 #2      4.085   -0.065    0.053   -0.118   -0.537  4.015  0.066 
 C61 #6     N31 #3      3.409    0.144    0.563   -0.419   -2.935  4.055  0.068 
 C71 #7     N21 #2      3.503    0.036    0.359   -0.323    0.374  4.015  0.066 
 C71 #7     N31 #3      3.352    0.215    0.683   -0.468    2.381  4.055  0.068 
 C311 #9    N11 #1      3.432    0.003    0.304   -0.301   -2.704  3.867  0.069 
 C311 #9    N51 #5      3.158    0.358    0.922   -0.563  -16.470  3.914  0.070 
 C311 #9    C61 #6      4.327   -0.059    0.031   -0.090    2.454  4.075  0.067 
 C311 #9    C71 #7      4.534   -0.049    0.017   -0.066   -1.870  4.075  0.067 
 C311 #9    C711 #8     3.443    0.124    0.522   -0.398   -0.548  4.075  0.067 
 C611 #10   N41 #4      3.500    0.011    0.325   -0.313    9.012  3.961  0.070 
 C611 #10   C711 #8     3.658   -0.014    0.255   -0.269   -0.311  4.075  0.067 
 O721 #11   C61 #6      3.014    0.664    1.328   -0.664   -4.994  3.916  0.061 
 O721 #11   C711 #8     3.631   -0.042    0.157   -0.199    0.987  3.916  0.061 
 O721 #11   C611 #10    3.076    0.243    0.722   -0.479  -10.958  3.747  0.067 
 C731 #12   N11 #1      3.384    0.045    0.388   -0.343   -7.366  3.892  0.069 
 C731 #12   N41 #4      3.577   -0.015    0.267   -0.282   39.268  3.984  0.070 
 C731 #12   N51 #5      3.717   -0.059    0.145   -0.203  -37.664  3.938  0.070 
 C731 #12   C611 #10    3.254    0.245    0.731   -0.486   10.997  3.961  0.068 
 O741 #13   N11 #1      3.116    0.129    0.560   -0.430    5.683  3.682  0.073 
 O741 #13   N41 #4      4.117   -0.058    0.025   -0.082  -24.318  3.799  0.070 
 O741 #13   C61 #6      3.733   -0.055    0.122   -0.177   -3.051  3.936  0.063 
 O741 #13   C711 #8     2.828    1.655    2.717   -1.062    0.953  3.936  0.063 
 C751 #14   N11 #1      4.464   -0.043    0.011   -0.054   -2.596  3.867  0.069 
 C751 #14   C71 #7      3.644   -0.008    0.268   -0.276   -1.624  4.075  0.067 
 C751 #14   C711 #8     4.259   -0.062    0.038   -0.100   -0.552  4.075  0.067 
 C751 #14   O721 #11    2.663    1.990    3.199   -1.209  -14.652  3.747  0.067 
 C761 #15   O721 #11    4.156   -0.050    0.017   -0.067    0.000  3.747  0.067 
 C761 #15   C731 #12    3.645   -0.041    0.192   -0.233    0.000  3.961  0.068 
 H311 #16   N11 #1      3.620   -0.030    0.019   -0.049    0.000  3.489  0.031 
 H311 #16   N21 #2      2.758    0.226    0.512   -0.286    0.000  3.489  0.031 
 H311 #16   N41 #4      2.784    0.330    0.648   -0.318    0.000  3.633  0.028 
 H311 #16   N51 #5      3.444   -0.028    0.046   -0.074    0.000  3.563  0.030 
 H311 #16   C711 #8     3.629   -0.023    0.043   -0.066    0.000  3.793  0.025 
 H321 #17   N21 #2      2.642    0.427    0.805   -0.378    0.000  3.489  0.031 
 H321 #17   N41 #4      3.316   -0.014    0.089   -0.103    0.000  3.633  0.028 
 H331 #18   N21 #2      3.337   -0.029    0.055   -0.083    0.000  3.489  0.031 
 H331 #18   N41 #4      2.712    0.470    0.847   -0.377    0.000  3.633  0.028 
 H331 #18   N51 #5      2.987    0.068    0.255   -0.187    0.000  3.563  0.030 
 H331 #18   C711 #8     3.951   -0.023    0.015   -0.038    0.000  3.793  0.025 
 H611 #19   N51 #5      3.177   -0.002    0.124   -0.126    0.000  3.563  0.030 
 H611 #19   C71 #7      2.956    0.223    0.470   -0.247    0.000  3.793  0.025 
 H611 #19   O721 #11    2.881    0.012    0.180   -0.168    0.000  3.280  0.036 
 H611 #19   C731 #12    3.275   -0.008    0.100   -0.108    0.000  3.633  0.027 
 H621 #20   N51 #5      3.175   -0.001    0.124   -0.126    0.000  3.563  0.030 
 H621 #20   C71 #7      2.956    0.223    0.471   -0.248    0.000  3.793  0.025 
 H621 #20   O721 #11    2.883    0.011    0.179   -0.168    0.000  3.280  0.036 
 H621 #20   C731 #12    3.275   -0.008    0.100   -0.108    0.000  3.633  0.027 
 H631 #21   N41 #4      3.829   -0.026    0.014   -0.040    0.000  3.633  0.028 
 H631 #21   N51 #5      2.568    0.758    1.252   -0.494    0.000  3.563  0.030 
 H631 #21   C71 #7      3.511   -0.017    0.065   -0.081    0.000  3.793  0.025 
 H751 #22   C71 #7      3.974   -0.023    0.013   -0.036    0.000  3.793  0.025 
 H751 #22   O721 #11    2.639    0.194    0.491   -0.297    0.000  3.280  0.036 
 H751 #22   C731 #12    2.635    0.650    1.089   -0.438    0.000  3.633  0.027 
 H752 #23   C71 #7      3.976   -0.023    0.013   -0.036    0.000  3.793  0.025 
 H752 #23   O721 #11    2.639    0.194    0.491   -0.297    0.000  3.280  0.036 
 H752 #23   C731 #12    2.636    0.648    1.085   -0.437    0.000  3.633  0.027 
 H761 #24   O741 #13    2.642    0.235    0.548   -0.314    0.000  3.325  0.035 
 H761 #24   H751 #22    2.497    0.046    0.179   -0.133    0.000  2.970  0.022 
 H761 #24   H752 #23    3.064   -0.021    0.014   -0.035    0.000  2.970  0.022 
 H762 #25   O741 #13    3.348   -0.035    0.032   -0.067    0.000  3.325  0.035 
 H762 #25   H751 #22    2.499    0.045    0.177   -0.133    0.000  2.970  0.022 
 H762 #25   H752 #23    2.499    0.045    0.177   -0.133    0.000  2.970  0.022 
 H763 #26   O741 #13    2.642    0.235    0.549   -0.314    0.000  3.325  0.035 
 H763 #26   H751 #22    3.064   -0.021    0.014   -0.035    0.000  2.970  0.022 
 H763 #26   H752 #23    2.497    0.046    0.179   -0.133    0.000  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


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

 New Subject Molecule:
                                                                       9832115511

 
 
 New Structure Name/Conformational Index: CIPYAB10

 RING  1 HAS   1 SUBRINGS
  SUBRING           1 IS A 3-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>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 C1 #1         2    C2 #2         2    C3 #3         2    C4 #4         2
 C5 #5         2    C6 #6         2    C7 #7         4    C8 #8         4
 C9 #9         4    C10 #10       4    C11 #11       4    C12 #12       4
 N1 #13       42    N2 #14       42    N3 #15       42    N4 #16       42
 N5 #17       42    N6 #18       42
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 C1 #1       C=C    C2 #2       C=C    C3 #3       C=C    C4 #4       C=C 
 C5 #5       C=C    C6 #6       C=C    C7 #7       CSP    C8 #8       CSP 
 C9 #9       CSP    C10 #10     CSP    C11 #11     CSP    C12 #12     CSP 
 N1 #13      NSP    N2 #14      NSP    N3 #15      NSP    N4 #16      NSP 
 N5 #17      NSP    N6 #18      NSP 
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 C1 #1      0.000    C2 #2      0.000    C3 #3      0.000    C4 #4      0.130
 C5 #5      0.130    C6 #6      0.130    C7 #7      0.492    C8 #8      0.492
 C9 #9      0.492    C10 #10    0.492    C11 #11    0.492    C12 #12    0.492
 N1 #13    -0.557    N2 #14    -0.557    N3 #15    -0.557    N4 #16    -0.557
 N5 #17    -0.557    N6 #18    -0.557
 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    C8 #8      0.000
 C9 #9      0.000    C10 #10    0.000    C11 #11    0.000    C12 #12    0.000
 N1 #13     0.000    N2 #14     0.000    N3 #15     0.000    N4 #16     0.000
 N5 #17     0.000    N6 #18     0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     34.87235
 
 Bond Stretching          1.50269
 Angle Bending           65.40733
 Out-of-Plane Bending     0.00000
 Stretch-Bend            -4.40711
 Bond Torsion
     Rotatable Bonds      0.00000
     Ring Bonds           2.91300
     Total Torsion        2.91300
 Nonbonded
     vdW Repulsion       17.75524
     vdW Attraction     -16.48629
     Net vdW              1.26895
 Electrostatic          -31.81251
 
     RMS gradient =  2.58E-02 Kcal/A
 OPTIMOL>  # anal
 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          2    2     1      1.399    1.430   -0.031     0.393     5.310
 C1 #1      C3 #3          2    2     1      1.399    1.430   -0.031     0.393     5.310
 C1 #1      C4 #4          2    2     0      1.322    1.333   -0.011     0.090     9.505
 C2 #2      C3 #3          2    2     1      1.399    1.430   -0.031     0.393     5.310
 C2 #2      C5 #5          2    2     0      1.322    1.333   -0.011     0.090     9.505
 C3 #3      C6 #6          2    2     0      1.322    1.333   -0.011     0.090     9.505
 C4 #4      C7 #7          2    4     1      1.419    1.415    0.004     0.007     5.657
 C4 #4      C8 #8          2    4     1      1.419    1.415    0.004     0.007     5.657
 C5 #5      C9 #9          2    4     1      1.419    1.415    0.004     0.007     5.657
 C5 #5      C10 #10        2    4     1      1.419    1.415    0.004     0.007     5.657
 C6 #6      C11 #11        2    4     1      1.419    1.415    0.004     0.007     5.657
 C6 #6      C12 #12        2    4     1      1.419    1.415    0.004     0.007     5.657
 C7 #7      N1 #13         4   42     0      1.159    1.160   -0.001     0.002    16.582
 C8 #8      N2 #14         4   42     0      1.159    1.160   -0.001     0.002    16.582
 C9 #9      N3 #15         4   42     0      1.159    1.160   -0.001     0.002    16.582
 C10 #10    N4 #16         4   42     0      1.159    1.160   -0.001     0.002    16.582
 C11 #11    N5 #17         4   42     0      1.159    1.160   -0.001     0.002    16.582
 C12 #12    N6 #18         4   42     0      1.159    1.160   -0.001     0.002    16.582

      TOTAL BOND STRAIN ENERGY =     1.5027


 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     2    2    2    6      60.000     60.549     -0.549      0.001      0.173
 C2   C1 #1      C4     2    2    2    1     150.000    121.550     28.450     10.622      0.747
 C3   C1 #1      C4     2    2    2    1     150.000    121.550     28.450     10.622      0.747
 C1   C2 #2      C3     2    2    2    6      60.000     60.549     -0.549      0.001      0.173
 C1   C2 #2      C5     2    2    2    1     150.001    121.550     28.451     10.622      0.747
 C3   C2 #2      C5     2    2    2    1     150.000    121.550     28.450     10.622      0.747
 C1   C3 #3      C2     2    2    2    6      60.000     60.549     -0.549      0.001      0.173
 C1   C3 #3      C6     2    2    2    1     150.000    121.550     28.450     10.622      0.747
 C2   C3 #3      C6     2    2    2    1     150.000    121.550     28.450     10.622      0.747
 C1   C4 #4      C7     2    2    4    1     120.593    121.053     -0.460      0.004      0.902
 C1   C4 #4      C8     2    2    4    1     120.593    121.053     -0.460      0.004      0.902
 C7   C4 #4      C8     4    2    4    2     118.815    124.158     -5.343      0.540      0.832
 C2   C5 #5      C9     2    2    4    1     120.592    121.053     -0.461      0.004      0.902
 C2   C5 #5      C10    2    2    4    1     120.593    121.053     -0.460      0.004      0.902
 C9   C5 #5      C10    4    2    4    2     118.815    124.158     -5.343      0.540      0.832
 C3   C6 #6      C11    2    2    4    1     120.593    121.053     -0.460      0.004      0.902
 C3   C6 #6      C12    2    2    4    1     120.592    121.053     -0.461      0.004      0.902
 C11  C6 #6      C12    4    2    4    2     118.815    124.158     -5.343      0.540      0.832
 C4   C7 #7      N1     2    4   42    1     179.356    180.000     -0.644      0.004      0.474
 C4   C8 #8      N2     2    4   42    1     179.356    180.000     -0.644      0.004      0.474
 C5   C9 #9      N3     2    4   42    1     179.355    180.000     -0.645      0.004      0.474
 C5   C10 #10    N4     2    4   42    1     179.356    180.000     -0.644      0.004      0.474
 C6   C11 #11    N5     2    4   42    1     179.356    180.000     -0.644      0.004      0.474
 C6   C12 #12    N6     2    4   42    1     179.356    180.000     -0.644      0.004      0.474

     TOTAL ANGLE STRAIN ENERGY =    65.4073


 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     2    2    2    8      60.000     -0.549     -0.031      0.013      0.300
 C3   C1 #1      C2     2    2    2    8      60.000     -0.549     -0.031      0.013      0.300
 C2   C1 #1      C4     2    2    2    1     150.000     28.450     -0.031     -0.555      0.250
 C4   C1 #1      C2     2    2    2    1     150.000     28.450     -0.011     -0.178      0.219
 C3   C1 #1      C4     2    2    2    1     150.000     28.450     -0.031     -0.555      0.250
 C4   C1 #1      C3     2    2    2    1     150.000     28.450     -0.011     -0.178      0.219
 C1   C2 #2      C3     2    2    2    8      60.000     -0.549     -0.031      0.013      0.300
 C3   C2 #2      C1     2    2    2    8      60.000     -0.549     -0.031      0.013      0.300
 C1   C2 #2      C5     2    2    2    1     150.001     28.451     -0.031     -0.555      0.250
 C5   C2 #2      C1     2    2    2    1     150.001     28.451     -0.011     -0.178      0.219
 C3   C2 #2      C5     2    2    2    1     150.000     28.450     -0.031     -0.555      0.250
 C5   C2 #2      C3     2    2    2    1     150.000     28.450     -0.011     -0.178      0.219
 C1   C3 #3      C2     2    2    2    8      60.000     -0.549     -0.031      0.013      0.300
 C2   C3 #3      C1     2    2    2    8      60.000     -0.549     -0.031      0.013      0.300
 C1   C3 #3      C6     2    2    2    1     150.000     28.450     -0.031     -0.555      0.250
 C6   C3 #3      C1     2    2    2    1     150.000     28.450     -0.011     -0.178      0.219
 C2   C3 #3      C6     2    2    2    1     150.000     28.450     -0.031     -0.555      0.250
 C6   C3 #3      C2     2    2    2    1     150.000     28.450     -0.011     -0.178      0.219
 C1   C4 #4      C7     2    2    4    2     120.593     -0.460     -0.011      0.004      0.300
 C7   C4 #4      C1     4    2    2    2     120.593     -0.460      0.004     -0.001      0.300
 C1   C4 #4      C8     2    2    4    2     120.593     -0.460     -0.011      0.004      0.300
 C8   C4 #4      C1     4    2    2    2     120.593     -0.460      0.004     -0.001      0.300
 C7   C4 #4      C8     4    2    4    3     118.815     -5.343      0.004     -0.017      0.300
 C8   C4 #4      C7     4    2    4    3     118.815     -5.343      0.004     -0.017      0.300
 C2   C5 #5      C9     2    2    4    2     120.592     -0.461     -0.011      0.004      0.300
 C9   C5 #5      C2     4    2    2    2     120.592     -0.461      0.004     -0.001      0.300
 C2   C5 #5      C10    2    2    4    2     120.593     -0.460     -0.011      0.004      0.300
 C10  C5 #5      C2     4    2    2    2     120.593     -0.460      0.004     -0.001      0.300
 C9   C5 #5      C10    4    2    4    3     118.815     -5.343      0.004     -0.017      0.300
 C10  C5 #5      C9     4    2    4    3     118.815     -5.343      0.004     -0.017      0.300
 C3   C6 #6      C11    2    2    4    2     120.593     -0.460     -0.011      0.004      0.300
 C11  C6 #6      C3     4    2    2    2     120.593     -0.460      0.004     -0.001      0.300
 C3   C6 #6      C12    2    2    4    2     120.592     -0.461     -0.011      0.004      0.300
 C12  C6 #6      C3     4    2    2    2     120.592     -0.461      0.004     -0.001      0.300
 C11  C6 #6      C12    4    2    4    3     118.815     -5.343      0.004     -0.017      0.300
 C12  C6 #6      C11    4    2    4    3     118.815     -5.343      0.004     -0.017      0.300

     TOTAL STRETCH-BEND STRAIN ENERGY =    -4.4071


 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   C4 #4          2  2  2  2         0.000       0.000      0.020
 C2   C1   C4   C3 #3          2  2  2  2         0.000       0.000      0.020
 C3   C1   C4   C2 #2          2  2  2  2         0.000       0.000      0.020
 C1   C2   C3   C5 #5          2  2  2  2         0.000       0.000      0.020
 C1   C2   C5   C3 #3          2  2  2  2         0.000       0.000      0.020
 C3   C2   C5   C1 #1          2  2  2  2         0.000       0.000      0.020
 C1   C3   C2   C6 #6          2  2  2  2         0.000       0.000      0.020
 C1   C3   C6   C2 #2          2  2  2  2         0.000       0.000      0.020
 C2   C3   C6   C1 #1          2  2  2  2         0.000       0.000      0.020
 C1   C4   C7   C8 #8          2  2  4  4         0.000       0.000      0.020
 C1   C4   C8   C7 #7          2  2  4  4         0.000       0.000      0.020
 C7   C4   C8   C1 #1          4  2  4  2         0.000       0.000      0.020
 C2   C5   C9   C10 #10        2  2  4  4         0.000       0.000      0.020
 C2   C5   C10  C9 #9          2  2  4  4         0.000       0.000      0.020
 C9   C5   C10  C2 #2          4  2  4  2         0.000       0.000      0.020
 C3   C6   C11  C12 #12        2  2  4  4         0.000       0.000      0.020
 C3   C6   C12  C11 #11        2  2  4  4         0.000       0.000      0.020
 C11  C6   C12  C3 #3          4  2  4  2         0.000       0.000      0.020

     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      C6        2   2   2   2     1     179.996     0.000   0.094   1.621   0.877
 C1   C2 #2      C5 #5      C9        2   2   2   4     0       0.002     0.000   0.000  12.000   0.000
 C1   C2 #2      C5 #5      C10       2   2   2   4     0     179.997     0.000   0.000  12.000   0.000
 C1   C3 #3      C2 #2      C5        2   2   2   2     1    -180.000     0.000   0.094   1.621   0.877
 C1   C3 #3      C6 #6      C11       2   2   2   4     0     180.000     0.000   0.000  12.000   0.000
 C1   C3 #3      C6 #6      C12       2   2   2   4     0      -0.004     0.000   0.000  12.000   0.000
 C2   C1 #1      C3 #3      C6        2   2   2   2     1    -179.996     0.000   0.094   1.621   0.877
 C2   C1 #1      C4 #4      C7        2   2   2   4     0     179.994     0.000   0.000  12.000   0.000
 C2   C1 #1      C4 #4      C8        2   2   2   4     0      -0.006     0.000   0.000  12.000   0.000
 C2   C3 #3      C1 #1      C4        2   2   2   2     1     179.996     0.000   0.094   1.621   0.877
 C2   C3 #3      C6 #6      C11       2   2   2   4     0       0.007     0.000   0.000  12.000   0.000
 C2   C3 #3      C6 #6      C12       2   2   2   4     0    -179.998     0.000   0.000  12.000   0.000
 C3   C1 #1      C2 #2      C5        2   2   2   2     1     180.000     0.000   0.094   1.621   0.877
 C3   C1 #1      C4 #4      C7        2   2   2   4     0       0.002     0.000   0.000  12.000   0.000
 C3   C1 #1      C4 #4      C8        2   2   2   4     0    -179.999     0.000   0.000  12.000   0.000
 C3   C2 #2      C1 #1      C4        2   2   2   2     1    -179.996     0.000   0.094   1.621   0.877
 C3   C2 #2      C5 #5      C9        2   2   2   4     0    -179.999     0.000   0.000  12.000   0.000
 C3   C2 #2      C5 #5      C10       2   2   2   4     0      -0.004     0.000   0.000  12.000   0.000
 C4   C1 #1      C2 #2      C5        2   2   2   2     1       0.004     0.971   0.094   1.621   0.877
 C4   C1 #1      C3 #3      C6        2   2   2   2     1       0.000     0.971   0.094   1.621   0.877
 C5   C2 #2      C3 #3      C6        2   2   2   2     1      -0.004     0.971   0.094   1.621   0.877

   TOTAL TORSION STRAIN ENERGY =     2.9130


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

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
   -30.544     1.269    17.755   -16.486   -31.813     0.000

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C5 #5      C4 #4       3.688    0.019    0.332   -0.313    1.126  4.193  0.068 
 C6 #6      C4 #4       3.688    0.019    0.332   -0.313    1.126  4.193  0.068 
 C6 #6      C5 #5       3.688    0.019    0.332   -0.313    1.126  4.193  0.068 
 C7 #7      C2 #2       3.780   -0.025    0.234   -0.259    0.000  4.174  0.068 
 C7 #7      C3 #3       3.297    0.497    1.123   -0.626    0.000  4.174  0.068 
 C7 #7      C6 #6       3.965   -0.060    0.129   -0.189    5.291  4.174  0.068 
 C8 #8      C2 #2       3.297    0.497    1.123   -0.626    0.000  4.174  0.068 
 C8 #8      C3 #3       3.780   -0.025    0.234   -0.259    0.000  4.174  0.068 
 C8 #8      C5 #5       3.965   -0.060    0.129   -0.189    5.291  4.174  0.068 
 C9 #9      C1 #1       3.297    0.497    1.123   -0.626    0.000  4.174  0.068 
 C9 #9      C3 #3       3.780   -0.025    0.234   -0.259    0.000  4.174  0.068 
 C9 #9      C4 #4       3.965   -0.060    0.129   -0.189    5.291  4.174  0.068 
 C9 #9      C8 #8       3.717   -0.010    0.270   -0.279   21.345  4.154  0.068 
 C10 #10    C1 #1       3.780   -0.025    0.234   -0.259    0.000  4.174  0.068 
 C10 #10    C3 #3       3.297    0.497    1.123   -0.626    0.000  4.174  0.068 
 C10 #10    C6 #6       3.965   -0.060    0.129   -0.189    5.291  4.174  0.068 
 C11 #11    C1 #1       3.780   -0.025    0.234   -0.259    0.000  4.174  0.068 
 C11 #11    C2 #2       3.297    0.497    1.123   -0.626    0.000  4.174  0.068 
 C11 #11    C5 #5       3.965   -0.060    0.129   -0.189    5.291  4.174  0.068 
 C11 #11    C10 #10     3.717   -0.010    0.270   -0.279   21.345  4.154  0.068 
 C12 #12    C1 #1       3.297    0.497    1.123   -0.626    0.000  4.174  0.068 
 C12 #12    C2 #2       3.780   -0.025    0.234   -0.259    0.000  4.174  0.068 
 C12 #12    C4 #4       3.965   -0.060    0.129   -0.189    5.291  4.174  0.068 
 C12 #12    C7 #7       3.717   -0.010    0.270   -0.279   21.345  4.154  0.068 
 N1 #13     C1 #1       3.440    0.113    0.509   -0.396    0.000  4.055  0.068 
 N1 #13     C3 #3       4.127   -0.067    0.054   -0.121    0.000  4.055  0.068 
 N1 #13     C6 #6       4.511   -0.051    0.017   -0.067   -5.273  4.055  0.068 
 N1 #13     C8 #8       3.496    0.051    0.397   -0.346  -19.258  4.032  0.068 
 N1 #13     C12 #12     3.893   -0.065    0.107   -0.172  -23.089  4.032  0.068 
 N2 #14     C1 #1       3.440    0.113    0.509   -0.396    0.000  4.055  0.068 
 N2 #14     C2 #2       4.127   -0.067    0.054   -0.121    0.000  4.055  0.068 
 N2 #14     C5 #5       4.511   -0.051    0.017   -0.067   -5.273  4.055  0.068 
 N2 #14     C7 #7       3.496    0.051    0.397   -0.346  -19.257  4.032  0.068 
 N2 #14     C9 #9       3.893   -0.065    0.107   -0.172  -23.089  4.032  0.068 
 N2 #14     N1 #13      4.451   -0.047    0.012   -0.060   22.896  3.890  0.072 
 N3 #15     C1 #1       4.127   -0.067    0.054   -0.121    0.000  4.055  0.068 
 N3 #15     C2 #2       3.440    0.113    0.509   -0.396    0.000  4.055  0.068 
 N3 #15     C4 #4       4.511   -0.051    0.017   -0.067   -5.273  4.055  0.068 
 N3 #15     C8 #8       3.893   -0.065    0.107   -0.172  -23.089  4.032  0.068 
 N3 #15     C10 #10     3.496    0.051    0.397   -0.346  -19.257  4.032  0.068 
 N3 #15     N2 #14      3.715   -0.066    0.129   -0.195   27.371  3.890  0.072 
 N4 #16     C2 #2       3.440    0.113    0.509   -0.396    0.000  4.055  0.068 
 N4 #16     C3 #3       4.127   -0.067    0.054   -0.121    0.000  4.055  0.068 
 N4 #16     C6 #6       4.511   -0.051    0.017   -0.067   -5.273  4.055  0.068 
 N4 #16     C9 #9       3.496    0.051    0.397   -0.346  -19.257  4.032  0.068 
 N4 #16     C11 #11     3.893   -0.065    0.107   -0.172  -23.089  4.032  0.068 
 N4 #16     N3 #15      4.451   -0.047    0.012   -0.060   22.895  3.890  0.072 
 N5 #17     C2 #2       4.127   -0.067    0.054   -0.121    0.000  4.055  0.068 
 N5 #17     C3 #3       3.440    0.113    0.509   -0.396    0.000  4.055  0.068 
 N5 #17     C5 #5       4.511   -0.051    0.017   -0.067   -5.273  4.055  0.068 
 N5 #17     C10 #10     3.893   -0.065    0.107   -0.172  -23.089  4.032  0.068 
 N5 #17     C12 #12     3.496    0.051    0.397   -0.346  -19.257  4.032  0.068 
 N5 #17     N4 #16      3.715   -0.066    0.129   -0.195   27.371  3.890  0.072 
 N6 #18     C1 #1       4.127   -0.067    0.054   -0.121    0.000  4.055  0.068 
 N6 #18     C3 #3       3.440    0.113    0.509   -0.396    0.000  4.055  0.068 
 N6 #18     C4 #4       4.511   -0.051    0.017   -0.067   -5.273  4.055  0.068 
 N6 #18     C7 #7       3.893   -0.065    0.107   -0.172  -23.089  4.032  0.068 
 N6 #18     C11 #11     3.496    0.051    0.397   -0.346  -19.257  4.032  0.068 
 N6 #18     N1 #13      3.715   -0.066    0.129   -0.195   27.371  3.890  0.072 
 N6 #18     N5 #17      4.451   -0.047    0.012   -0.060   22.895  3.890  0.072 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


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

 New Subject Molecule:
                                                                       9832115511

 
 
 New Structure Name/Conformational Index: CISMOG

 RING  1 HAS   3 SUBRINGS
       PI PAIR ON O OR S           1
 SUBRING  1 has  6 PI electrons
 SUBRING  2 has  2 PI electrons
       PI PAIR ON O OR S          13
 SUBRING  3 has  6 PI electrons
 SUBRING  1 IS AROMATIC
 SUBRING  3 IS AROMATIC
  EXOCYCLIC MULT BOND           4           2
  EXOCYCLIC MULT BOND           5           3
  EXOCYCLIC MULT BOND          11          14
  EXOCYCLIC MULT BOND           8          10
 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>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 S1 #1        44    N1 #2        65    N2 #3        65    C1 #4        64
 C2 #5        64    C3 #6        37    H1 #7         5    C1B #8       64
 C3B #9       37    N1B #10      65    C2B #11      64    H1B #12       5
 S1B #13      44    N2B #14      65
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 S1 #1       STHI   N1 #2       N5A    N2 #3       N5A    C1 #4       C5B 
 C2 #5       C5B    C3 #6       CB     H1 #7       HC     C1B #8      C5B 
 C3B #9      CB     N1B #10     N5A    C2B #11     C5B    H1B #12     HC  
 S1B #13     STHI   N2B #14     N5A 
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 S1 #1      0.441    N1 #2     -0.510    N2 #3     -0.510    C1 #4      0.289
 C2 #5      0.289    C3 #6     -0.150    H1 #7      0.150    C1B #8     0.289
 C3B #9    -0.150    N1B #10   -0.510    C2B #11    0.289    H1B #12    0.150
 S1B #13    0.441    N2B #14   -0.510
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 S1 #1      0.000    N1 #2      0.000    N2 #3      0.000    C1 #4      0.000
 C2 #5      0.000    C3 #6      0.000    H1 #7      0.000    C1B #8     0.000
 C3B #9     0.000    N1B #10    0.000    C2B #11    0.000    H1B #12    0.000
 S1B #13    0.000    N2B #14    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     32.82537
 
 Bond Stretching          3.37329
 Angle Bending           15.95968
 Out-of-Plane Bending     0.00000
 Stretch-Bend            -2.91451
 Bond Torsion
     Rotatable Bonds      0.00000
     Ring Bonds           0.00000
     Total Torsion        0.00000
 Nonbonded
     vdW Repulsion       22.66674
     vdW Attraction     -12.87313
     Net vdW              9.79361
 Electrostatic            6.61330
 
     RMS gradient =  1.23E-02 Kcal/A
 OPTIMOL>  # anal
 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      N1 #2         44   65     0      1.674    1.684   -0.010     0.024     3.374
 S1 #1      N2 #3         44   65     0      1.676    1.684   -0.008     0.016     3.374
 N1 #2      C1 #4         65   64     0      1.325    1.335   -0.010     0.057     8.258
 N2 #3      C2 #5         65   64     0      1.347    1.335    0.012     0.086     8.258
 C1 #4      C2 #5         64   64     0      1.459    1.418    0.041     0.487     4.313
 C1 #4      C1B #8        64   64     0      1.443    1.418    0.025     0.185     4.313
 C2 #5      C3 #6         64   37     0      1.422    1.379    0.043     0.738     6.161
 C3 #6      H1 #7         37    5     0      1.086    1.084    0.002     0.001     5.306
 C3 #6      C3B #9        37   37     0      1.406    1.374    0.032     0.375     5.573
 C1B #8     N1B #10       64   65     0      1.325    1.335   -0.010     0.057     8.258
 C1B #8     C2B #11       64   64     0      1.459    1.418    0.041     0.486     4.313
 C3B #9     C2B #11       37   64     0      1.422    1.379    0.043     0.737     6.161
 C3B #9     H1B #12       37    5     0      1.086    1.084    0.002     0.001     5.306
 N1B #10    S1B #13       65   44     0      1.674    1.684   -0.010     0.023     3.374
 C2B #11    N2B #14       64   65     0      1.347    1.335    0.012     0.086     8.258
 S1B #13    N2B #14       44   65     0      1.676    1.684   -0.008     0.016     3.374

      TOTAL BOND STRAIN ENERGY =     3.3733


 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
 -------------------------------------------------------------------------------------------------
 N1   S1 #1      N2    65   44   65    0     100.650    101.147     -0.497      0.008      1.530
 S1   N1 #2      C1    44   65   64    0     102.730    103.829     -1.099      0.038      1.430
 S1   N2 #3      C2    44   65   64    0     106.960    103.829      3.131      0.301      1.430
 N1   C1 #4      C2    65   64   64    0     119.395    113.570      5.825      0.654      0.916
 N1   C1 #4      C1B   65   64   64    0     123.806    113.570     10.236      1.954      0.916
 C2   C1 #4      C1B   64   64   64    0     116.799    115.037      1.762      0.065      0.967
 N2   C2 #5      C1    65   64   64    0     110.265    113.570     -3.305      0.224      0.916
 N2   C2 #5      C3    65   64   37    0     124.959    134.844     -9.885      1.830      0.799
 C1   C2 #5      C3    64   64   37    0     124.776    136.087    -11.311      2.584      0.854
 C2   C3 #6      H1    64   37    5    0     120.401    121.446     -1.045      0.013      0.523
 C2   C3 #6      C3B   64   37   37    0     118.425    112.567      5.858      0.305      0.423
 H1   C3 #6      C3B    5   37   37    0     121.174    120.571      0.603      0.004      0.563
 C1   C1B #8     N1B   64   64   65    0     123.804    113.570     10.234      1.953      0.916
 C1   C1B #8     C2B   64   64   64    0     116.798    115.037      1.761      0.065      0.967
 N1B  C1B #8     C2B   65   64   64    0     119.398    113.570      5.828      0.654      0.916
 C3   C3B #9     C2B   37   37   64    0     118.424    112.567      5.857      0.305      0.423
 C3   C3B #9     H1B   37   37    5    0     121.176    120.571      0.605      0.005      0.563
 C2B  C3B #9     H1B   64   37    5    0     120.400    121.446     -1.046      0.013      0.523
 C1B  N1B #10    S1B   64   65   44    0     102.729    103.829     -1.100      0.038      1.430
 C1B  C2B #11    C3B   64   64   37    0     124.778    136.087    -11.309      2.583      0.854
 C1B  C2B #11    N2B   64   64   65    0     110.264    113.570     -3.306      0.225      0.916
 C3B  C2B #11    N2B   37   64   65    0     124.958    134.844     -9.886      1.830      0.799
 N1B  S1B #13    N2B   65   44   65    0     100.647    101.147     -0.500      0.008      1.530
 C2B  N2B #14    S1B   64   65   44    0     106.961    103.829      3.132      0.301      1.430

     TOTAL ANGLE STRAIN ENERGY =    15.9597


 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
 -------------------------------------------------------------------------------------------------
 N1   S1 #1      N2    65   44   65    0     100.650     -0.497     -0.010      0.004      0.300
 N2   S1 #1      N1    65   44   65    0     100.650     -0.497     -0.008      0.003      0.300
 S1   N1 #2      C1    44   65   64    0     102.730     -1.099     -0.010      0.022      0.816
 C1   N1 #2      S1    64   65   44    0     102.730     -1.099     -0.010      0.015      0.543
 S1   N2 #3      C2    44   65   64    0     106.960      3.131     -0.008     -0.051      0.816
 C2   N2 #3      S1    64   65   44    0     106.960      3.131      0.012      0.052      0.543
 N1   C1 #4      C2    65   64   64    0     119.395      5.825     -0.010     -0.057      0.403
 C2   C1 #4      N1    64   64   65    0     119.395      5.825      0.041      0.048      0.079
 N1   C1 #4      C1B   65   64   64    0     123.806     10.236     -0.010     -0.100      0.403
 C1B  C1 #4      N1    64   64   65    0     123.806     10.236      0.025      0.051      0.079
 C2   C1 #4      C1B   64   64   64    0     116.799      1.762      0.041      0.055      0.300
 C1B  C1 #4      C2    64   64   64    0     116.799      1.762      0.025      0.033      0.300
 N2   C2 #5      C1    65   64   64    0     110.265     -3.305      0.012     -0.041      0.403
 C1   C2 #5      N2    64   64   65    0     110.265     -3.305      0.041     -0.027      0.079
 N2   C2 #5      C3    65   64   37    0     124.959     -9.885      0.012     -0.091      0.300
 C3   C2 #5      N2    37   64   65    0     124.959     -9.885      0.043     -0.317      0.300
 C1   C2 #5      C3    64   64   37    0     124.776    -11.311      0.041     -0.442      0.377
 C3   C2 #5      C1    37   64   64    0     124.776    -11.311      0.043     -0.335      0.277
 C2   C3 #6      H1    64   37    5    0     120.401     -1.045      0.043     -0.041      0.364
 H1   C3 #6      C2     5   37   64    0     120.401     -1.045      0.002     -0.001      0.167
 C2   C3 #6      C3B   64   37   37    0     118.425      5.858      0.043     -0.143     -0.229
 C3B  C3 #6      C2    37   37   64    0     118.425      5.858      0.032     -0.106     -0.229
 H1   C3 #6      C3B    5   37   37    0     121.174      0.603      0.002      0.001      0.279
 C3B  C3 #6      H1    37   37    5    0     121.174      0.603      0.032      0.012      0.250
 C1   C1B #8     N1B   64   64   65    0     123.804     10.234      0.025      0.051      0.079
 N1B  C1B #8     C1    65   64   64    0     123.804     10.234     -0.010     -0.101      0.403
 C1   C1B #8     C2B   64   64   64    0     116.798      1.761      0.025      0.033      0.300
 C2B  C1B #8     C1    64   64   64    0     116.798      1.761      0.041      0.055      0.300
 N1B  C1B #8     C2B   65   64   64    0     119.398      5.828     -0.010     -0.057      0.403
 C2B  C1B #8     N1B   64   64   65    0     119.398      5.828      0.041      0.048      0.079
 C3   C3B #9     C2B   37   37   64    0     118.424      5.857      0.032     -0.106     -0.229
 C2B  C3B #9     C3    64   37   37    0     118.424      5.857      0.043     -0.143     -0.229
 C3   C3B #9     H1B   37   37    5    0     121.176      0.605      0.032      0.012      0.250
 H1B  C3B #9     C3     5   37   37    0     121.176      0.605      0.002      0.001      0.279
 C2B  C3B #9     H1B   64   37    5    0     120.400     -1.046      0.043     -0.041      0.364
 H1B  C3B #9     C2B    5   37   64    0     120.400     -1.046      0.002     -0.001      0.167
 C1B  N1B #10    S1B   64   65   44    0     102.729     -1.100     -0.010      0.015      0.543
 S1B  N1B #10    C1B   44   65   64    0     102.729     -1.100     -0.010      0.022      0.816
 C1B  C2B #11    C3B   64   64   37    0     124.778    -11.309      0.041     -0.441      0.377
 C3B  C2B #11    C1B   37   64   64    0     124.778    -11.309      0.043     -0.335      0.277
 C1B  C2B #11    N2B   64   64   65    0     110.264     -3.306      0.041     -0.027      0.079
 N2B  C2B #11    C1B   65   64   64    0     110.264     -3.306      0.012     -0.041      0.403
 C3B  C2B #11    N2B   37   64   65    0     124.958     -9.886      0.043     -0.317      0.300
 N2B  C2B #11    C3B   65   64   37    0     124.958     -9.886      0.012     -0.090      0.300
 N1B  S1B #13    N2B   65   44   65    0     100.647     -0.500     -0.010      0.004      0.300
 N2B  S1B #13    N1B   65   44   65    0     100.647     -0.500     -0.008      0.003      0.300
 C2B  N2B #14    S1B   64   65   44    0     106.961      3.132      0.012      0.052      0.543
 S1B  N2B #14    C2B   44   65   64    0     106.961      3.132     -0.008     -0.051      0.816

     TOTAL STRETCH-BEND STRAIN ENERGY =    -2.9145


 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   C1   C2   C1B #8        65 64 64 64         0.000       0.000      0.040
 N1   C1   C1B  C2 #5         65 64 64 64         0.000       0.000      0.040
 C2   C1   C1B  N1 #2         64 64 64 65         0.000       0.000      0.040
 N2   C2   C1   C3 #6         65 64 64 37         0.000       0.000      0.040
 N2   C2   C3   C1 #4         65 64 37 64         0.000       0.000      0.040
 C1   C2   C3   N2 #3         64 64 37 65         0.000       0.000      0.040
 C2   C3   H1   C3B #9        64 37  5 37         0.000       0.000      0.012
 C2   C3   C3B  H1 #7         64 37 37  5         0.000       0.000      0.012
 H1   C3   C3B  C2 #5          5 37 37 64         0.000       0.000      0.012
 C1   C1B  N1B  C2B #11       64 64 65 64         0.000       0.000      0.040
 C1   C1B  C2B  N1B #10       64 64 64 65         0.000       0.000      0.040
 N1B  C1B  C2B  C1 #4         65 64 64 64         0.000       0.000      0.040
 C3   C3B  C2B  H1B #12       37 37 64  5         0.000       0.000      0.012
 C3   C3B  H1B  C2B #11       37 37  5 64         0.000       0.000      0.012
 C2B  C3B  H1B  C3 #6         64 37  5 37         0.000       0.000      0.012
 C1B  C2B  C3B  N2B #14       64 64 37 65         0.000       0.000      0.040
 C1B  C2B  N2B  C3B #9        64 64 65 37         0.000       0.000      0.040
 C3B  C2B  N2B  C1B #8        37 64 65 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
 ------------------------------------------------------------------------------------------------------
 S1   N1 #2      C1 #4      C2       44  65  64  64     0      -0.002     0.000   0.000   7.000   0.000
 S1   N1 #2      C1 #4      C1B      44  65  64  64     0     179.997     0.000   0.000   7.000   0.000
 S1   N2 #3      C2 #5      C1       44  65  64  64     0      -0.002     0.000   0.000   7.000   0.000
 S1   N2 #3      C2 #5      C3       44  65  64  37     0    -179.997     0.000   0.000   7.000   0.000
 N1   S1 #1      N2 #3      C2       65  44  65  64     0       0.000     0.000   0.000   7.000   0.000
 N1   C1 #4      C2 #5      N2       65  64  64  65     0       0.003     0.000   0.000   7.000   0.000
 N1   C1 #4      C2 #5      C3       65  64  64  37     0     179.998     0.000   0.000   7.000   0.000
 N1   C1 #4      C1B #8     N1B      65  64  64  65     0       0.004     0.000   0.000   7.000   0.000
 N1   C1 #4      C1B #8     C2B      65  64  64  64     0     179.999     0.000   0.000   7.000   0.000
 N2   S1 #1      N1 #2      C1       65  44  65  64     0       0.001     0.000   0.000   7.000   0.000
 N2   C2 #5      C1 #4      C1B      65  64  64  64     0    -179.997     0.000   0.000   7.000   0.000
 N2   C2 #5      C3 #6      H1       65  64  37   5     0      -0.004     0.000   0.000   7.000   0.000
 N2   C2 #5      C3 #6      C3B      65  64  37  37     0     179.998     0.000   0.000   7.000   0.000
 C1   C2 #5      C3 #6      H1       64  64  37   5     0    -179.998     0.000   0.000   7.000   0.000
 C1   C2 #5      C3 #6      C3B      64  64  37  37     0       0.004     0.000   0.000   7.000   0.000
 C1   C1B #8     N1B #10    S1B      64  64  65  44     0     179.999     0.000   0.000   7.000   0.000
 C1   C1B #8     C2B #11    C3B      64  64  64  37     0       0.003     0.000   0.000   7.000   0.000
 C1   C1B #8     C2B #11    N2B      64  64  64  65     0    -179.997     0.000   0.000   7.000   0.000
 C2   C1 #4      C1B #8     N1B      64  64  64  65     0    -179.996     0.000   0.000   7.000   0.000
 C2   C1 #4      C1B #8     C2B      64  64  64  64     0      -0.001     0.000   0.000   7.000   0.000
 C2   C3 #6      C3B #9     C2B      64  37  37  64     0      -0.002     0.000   0.000   7.000   0.000
 C2   C3 #6      C3B #9     H1B      64  37  37   5     0     179.994     0.000   0.000   7.000   0.000
 C3   C2 #5      C1 #4      C1B      37  64  64  64     0      -0.002     0.000   0.000   7.000   0.000
 C3   C3B #9     C2B #11    C1B      37  37  64  64     0      -0.001     0.000   0.000   7.000   0.000
 C3   C3B #9     C2B #11    N2B      37  37  64  65     0     179.999     0.000   0.000   7.000   0.000
 H1   C3 #6      C3B #9     C2B       5  37  37  64     0     179.999     0.000   0.000   7.000   0.000
 H1   C3 #6      C3B #9     H1B       5  37  37   5     0      -0.004     0.000   0.000   7.000   0.000
 C1B  N1B #10    S1B #13    N2B      64  65  44  65     0      -0.004     0.000   0.000   7.000   0.000
 C1B  C2B #11    C3B #9     H1B      64  64  37   5     0    -179.997     0.000   0.000   7.000   0.000
 C1B  C2B #11    N2B #14    S1B      64  64  65  44     0      -0.001     0.000   0.000   7.000   0.000
 C3B  C2B #11    C1B #8     N1B      37  64  64  65     0     179.998     0.000   0.000   7.000   0.000
 C3B  C2B #11    N2B #14    S1B      37  64  65  44     0     179.999     0.000   0.000   7.000   0.000
 N1B  C1B #8     C2B #11    N2B      65  64  64  65     0      -0.002     0.000   0.000   7.000   0.000
 N1B  S1B #13    N2B #14    C2B      65  44  65  64     0       0.003     0.000   0.000   7.000   0.000
 C2B  C1B #8     N1B #10    S1B      64  64  65  44     0       0.004     0.000   0.000   7.000   0.000
 H1B  C3B #9     C2B #11    N2B       5  37  64  65     0       0.002     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
    16.407     9.794    22.667   -12.873     6.613     0.000

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C3 #6      S1 #1       3.833   -0.017    0.537   -0.554   -4.247  4.286  0.134 
 C3 #6      N1 #2       3.731   -0.041    0.193   -0.234    5.034  4.055  0.068 
 H1 #7      S1 #1       4.351   -0.034    0.012   -0.046    4.996  3.929  0.044 
 H1 #7      N2 #3       2.748    0.315    0.635   -0.320   -6.803  3.563  0.030 
 H1 #7      C1 #4       3.524   -0.017    0.062   -0.079    3.019  3.793  0.025 
 C1B #8     S1 #1       3.776    0.032    0.642   -0.610    8.298  4.286  0.134 
 C1B #8     N2 #3       3.626   -0.008    0.273   -0.281   -9.968  4.055  0.068 
 C1B #8     C3 #6       2.923    2.506    3.899   -1.393   -3.629  4.193  0.068 
 C1B #8     H1 #7       4.008   -0.022    0.012   -0.034    3.545  3.793  0.025 
 C3B #9     S1 #1       4.815   -0.095    0.029   -0.125   -4.520  4.286  0.134 
 C3B #9     N1 #2       4.245   -0.063    0.038   -0.101    5.908  4.055  0.068 
 C3B #9     N2 #3       3.697   -0.032    0.216   -0.248    5.079  4.055  0.068 
 C3B #9     C1 #4       2.923    2.506    3.899   -1.393   -3.629  4.193  0.068 
 N1B #10    S1 #1       4.520   -0.107    0.045   -0.151  -16.341  4.162  0.130 
 N1B #10    N1 #2       2.918    1.123    2.052   -0.929   21.785  3.890  0.072 
 N1B #10    C2 #5       3.719   -0.038    0.201   -0.239   -9.722  4.055  0.068 
 N1B #10    C3 #6       4.245   -0.063    0.038   -0.101    5.908  4.055  0.068 
 N1B #10    C3B #9      3.731   -0.041    0.193   -0.234    5.034  4.055  0.068 
 C2B #11    S1 #1       4.755   -0.101    0.035   -0.135    8.810  4.286  0.134 
 C2B #11    N1 #2       3.719   -0.038    0.201   -0.239   -9.722  4.055  0.068 
 C2B #11    N2 #3       4.100   -0.067    0.059   -0.126  -11.774  4.055  0.068 
 C2B #11    C2 #5       2.759    4.482    6.492   -2.010    7.395  4.193  0.068 
 C2B #11    H1 #7       3.426   -0.008    0.087   -0.095    3.104  3.793  0.025 
 H1B #12    C1 #4       4.008   -0.022    0.012   -0.034    3.545  3.793  0.025 
 H1B #12    C2 #5       3.426   -0.008    0.087   -0.095    3.103  3.793  0.025 
 H1B #12    H1 #7       2.530    0.032    0.154   -0.123    2.172  2.970  0.022 
 H1B #12    C1B #8      3.524   -0.017    0.062   -0.079    3.019  3.793  0.025 
 S1B #13    N1 #2       4.520   -0.107    0.045   -0.151  -16.340  4.162  0.130 
 S1B #13    C1 #4       3.776    0.032    0.642   -0.610    8.298  4.286  0.134 
 S1B #13    C2 #5       4.755   -0.101    0.035   -0.135    8.810  4.286  0.134 
 S1B #13    C3 #6       4.815   -0.095    0.029   -0.125   -4.520  4.286  0.134 
 S1B #13    C3B #9      3.833   -0.017    0.537   -0.554   -4.247  4.286  0.134 
 S1B #13    H1B #12     4.351   -0.034    0.012   -0.046    4.996  3.929  0.044 
 N2B #14    C1 #4       3.626   -0.008    0.273   -0.281   -9.969  4.055  0.068 
 N2B #14    C2 #5       4.100   -0.067    0.059   -0.126  -11.774  4.055  0.068 
 N2B #14    C3 #6       3.697   -0.032    0.216   -0.248    5.079  4.055  0.068 
 N2B #14    H1B #12     2.748    0.315    0.635   -0.320   -6.803  3.563  0.030 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


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

 New Subject Molecule:
                                                                       9832115511

 
 
 New Structure Name/Conformational Index: CISPOJ

 RING  1 HAS   2 SUBRINGS
 SUBRING  1 has  6 PI electrons
      PI PAIR ON SP2-N          13
 SUBRING  2 has  4 PI electrons
 SUBRING  1 IS AROMATIC
  EXOCYCLIC MULT BOND           2           1
  EXOCYCLIC MULT BOND           3           4
 SUBRING  2 ALSO RECOGNIZED AS AROMATIC

 RING  2 HAS   1 SUBRINGS
      PI PAIR ON SP2-N          12
 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>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 C1 #1        37    C2 #2        63    C3 #3        64    C4 #4        37
 C5 #5        37    C6 #6        37    C7 #7        64    C8 #8        63
 N1 #9        66    N2 #10       66    N3 #11       65    N4 #12       39
 N5 #13       39    N6 #14       65    N7 #15       45    N8 #16       45
 O1 #17       32    O2 #18       32    O3 #19       32    O4 #20       32
 H1 #21        5    H5 #22        5    H7 #23        5    H4 #24       23
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 C1 #1       CB     C2 #2       C5A    C3 #3       C5B    C4 #4       CB  
 C5 #5       CB     C6 #6       CB     C7 #7       C5B    C8 #8       C5A 
 N1 #9       N5B    N2 #10      N5B    N3 #11      N5A    N4 #12      NPYL
 N5 #13      NPYL   N6 #14      N5A    N7 #15      NO2    N8 #16      NO2 
 O1 #17      O2N    O2 #18      O2N    O3 #19      O2N    O4 #20      O2N 
 H1 #21      HC     H5 #22      HC     H7 #23      HC     H4 #24      HPYL
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 C1 #1     -0.150    C2 #2     -0.152    C3 #3      0.000    C4 #4      0.133
 C5 #5     -0.150    C6 #6      0.133    C7 #7      0.139    C8 #8      0.111
 N1 #9     -0.338    N2 #10     0.000    N3 #11    -0.418    N4 #12     0.300
 N5 #13     0.646    N6 #14    -0.707    N7 #15     0.907    N8 #16     0.907
 O1 #17    -0.520    O2 #18    -0.520    O3 #19    -0.520    O4 #20    -0.520
 H1 #21     0.150    H5 #22     0.150    H7 #23     0.150    H4 #24     0.270
 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    C8 #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
 O1 #17     0.000    O2 #18     0.000    O3 #19     0.000    O4 #20     0.000
 H1 #21     0.000    H5 #22     0.000    H7 #23     0.000    H4 #24     0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     69.57227
 
 Bond Stretching          3.54236
 Angle Bending            9.95666
 Out-of-Plane Bending     0.00143
 Stretch-Bend             0.87045
 Bond Torsion
     Rotatable Bonds      1.55358
     Ring Bonds           0.00647
     Total Torsion        1.56005
 Nonbonded
     vdW Repulsion       59.22089
     vdW Attraction     -29.81242
     Net vdW             29.40847
 Electrostatic           24.23285
 
     RMS gradient =  1.97E-02 Kcal/A
 OPTIMOL>  # anal
 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   63     0      1.410    1.372    0.038     0.598     6.095
 C1 #1      C6 #6         37   37     0      1.408    1.374    0.034     0.429     5.573
 C1 #1      H1 #21        37    5     0      1.089    1.084    0.005     0.011     5.306
 C2 #2      C3 #3         63   64     0      1.398    1.377    0.021     0.226     7.118
 C2 #2      N5 #13        63   39     0      1.386    1.364    0.022     0.205     6.301
 C3 #3      C4 #4         64   37     0      1.412    1.379    0.033     0.456     6.161
 C3 #3      C7 #7         64   64     0      1.414    1.418   -0.004     0.004     4.313
 C4 #4      C5 #5         37   37     0      1.404    1.374    0.030     0.338     5.573
 C4 #4      N7 #15        37   45     0      1.459    1.431    0.028     0.252     4.705
 C5 #5      C6 #6         37   37     0      1.398    1.374    0.024     0.227     5.573
 C5 #5      H5 #22        37    5     0      1.090    1.084    0.006     0.013     5.306
 C6 #6      N8 #16        37   45     0      1.472    1.431    0.041     0.527     4.705
 C7 #7      N6 #14        64   65     0      1.334    1.335   -0.001     0.001     8.258
 C7 #7      H7 #23        64    5     0      1.085    1.080    0.005     0.009     5.506
 C8 #8      N1 #9         63   66     0      1.313    1.313    0.000     0.000     8.326
 C8 #8      N4 #12        63   39     0      1.358    1.364   -0.006     0.015     6.301
 C8 #8      N5 #13        63   39     1      1.376    1.369    0.007     0.023     6.137
 N1 #9      N2 #10        66   66     0      1.378    1.368    0.010     0.027     3.874
 N2 #10     N3 #11        66   65     0      1.329    1.323    0.006     0.019     7.243
 N3 #11     N4 #12        65   39     0      1.341    1.339    0.002     0.001     5.513
 N4 #12     H4 #24        39   23     0      1.014    1.012    0.002     0.002     7.112
 N5 #13     N6 #14        39   65     0      1.355    1.339    0.016     0.100     5.513
 N7 #15     O1 #17        45   32     0      1.237    1.233    0.004     0.013     9.420
 N7 #15     O2 #18        45   32     0      1.237    1.233    0.004     0.013     9.420
 N8 #16     O3 #19        45   32     0      1.238    1.233    0.005     0.018     9.420
 N8 #16     O4 #20        45   32     0      1.237    1.233    0.004     0.013     9.420

      TOTAL BOND STRAIN ENERGY =     3.5424


 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    63   37   37    0     117.769    111.243      6.526      0.426      0.478
 C2   C1 #1      H1    63   37    5    0     120.686    121.238     -0.552      0.005      0.702
 C6   C1 #1      H1    37   37    5    0     121.545    120.571      0.974      0.012      0.563
 C1   C2 #2      C3    37   63   64    0     122.272    122.881     -0.609      0.006      0.679
 C1   C2 #2      N5    37   63   39    0     131.975    132.046     -0.071      0.000      1.011
 C3   C2 #2      N5    64   63   39    0     105.753    107.255     -1.502      0.041      0.813
 C2   C3 #3      C4    63   64   37    0     118.153    117.966      0.187      0.001      0.906
 C2   C3 #3      C7    63   64   64    0     104.200    108.239     -4.039      0.318      0.866
 C4   C3 #3      C7    37   64   64    0     137.645    136.087      1.558      0.045      0.854
 C3   C4 #4      C5    64   37   37    0     121.136    112.567      8.569      0.640      0.423
 C3   C4 #4      N7    64   37   45    0     119.142    110.199      8.943      1.900      1.156
 C5   C4 #4      N7    37   37   45    0     119.719    112.337      7.382      1.262      1.114
 C4   C5 #5      C6    37   37   37    0     119.076    119.977     -0.901      0.012      0.669
 C4   C5 #5      H5    37   37    5    0     120.133    120.571     -0.438      0.002      0.563
 C6   C5 #5      H5    37   37    5    0     120.791    120.571      0.220      0.001      0.563
 C1   C6 #6      C5    37   37   37    0     121.593    119.977      1.616      0.038      0.669
 C1   C6 #6      N8    37   37   45    0     119.153    112.337      6.816      1.081      1.114
 C5   C6 #6      N8    37   37   45    0     119.254    112.337      6.917      1.112      1.114
 C3   C7 #7      N6    64   64   65    0     113.038    113.570     -0.532      0.006      0.916
 C3   C7 #7      H7    64   64    5    0     128.519    127.405      1.114      0.015      0.546
 N6   C7 #7      H7    65   64    5    0     118.444    118.412      0.032      0.000      0.664
 N1   C8 #8      N4    66   63   39    0     109.181    110.865     -1.684      0.064      1.012
 N1   C8 #8      N5    66   63   39    1     127.371    120.834      6.537      0.979      1.095
 N4   C8 #8      N5    39   63   39    1     123.448    119.174      4.274      0.429      1.105
 C8   N1 #9      N2    63   66   66    0     105.174    106.735     -1.561      0.076      1.406
 N1   N2 #10     N3    66   66   65    0     111.178    111.306     -0.128      0.001      1.932
 N2   N3 #11     N4    66   65   39    0     105.147    106.360     -1.213      0.052      1.589
 C8   N4 #12     N3    63   39   65    0     109.320    112.087     -2.767      0.220      1.284
 C8   N4 #12     H4    63   39   23    0     129.503    127.770      1.733      0.036      0.551
 N3   N4 #12     H4    65   39   23    0     121.178    118.352      2.826      0.129      0.752
 C2   N5 #13     C8    63   39   63    1     130.234    128.078      2.156      0.089      0.887
 C2   N5 #13     N6    63   39   65    0     112.807    112.087      0.720      0.015      1.284
 C8   N5 #13     N6    63   39   65    1     116.958    117.990     -1.032      0.027      1.146
 C7   N6 #14     N5    64   65   39    0     104.199    101.550      2.649      0.262      1.738
 C4   N7 #15     O1    37   45   32    0     117.902    117.857      0.045      0.000      1.298
 C4   N7 #15     O2    37   45   32    0     117.121    117.857     -0.736      0.015      1.298
 O1   N7 #15     O2    32   45   32    0     124.976    128.036     -3.060      0.307      1.467
 C6   N8 #16     O3    37   45   32    0     117.433    117.857     -0.424      0.005      1.298
 C6   N8 #16     O4    37   45   32    0     117.694    117.857     -0.163      0.001      1.298
 O3   N8 #16     O4    32   45   32    0     124.873    128.036     -3.163      0.329      1.467

     TOTAL ANGLE STRAIN ENERGY =     9.9567


 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    63   37   37    0     117.769      6.526      0.038     -0.135     -0.215
 C6   C1 #1      C2    37   37   63    0     117.769      6.526      0.034     -0.096     -0.173
 C2   C1 #1      H1    63   37    5    0     120.686     -0.552      0.038     -0.023      0.434
 H1   C1 #1      C2     5   37   63    0     120.686     -0.552      0.005     -0.002      0.216
 C6   C1 #1      H1    37   37    5    0     121.545      0.974      0.034      0.021      0.250
 H1   C1 #1      C6     5   37   37    0     121.545      0.974      0.005      0.004      0.279
 C1   C2 #2      C3    37   63   64    0     122.272     -0.609      0.038      0.003     -0.045
 C3   C2 #2      C1    64   63   37    0     122.272     -0.609      0.021     -0.016      0.497
 C1   C2 #2      N5    37   63   39    0     131.975     -0.071      0.038     -0.001      0.178
 N5   C2 #2      C1    39   63   37    0     131.975     -0.071      0.022     -0.002      0.523
 C3   C2 #2      N5    64   63   39    0     105.753     -1.502      0.021     -0.033      0.409
 N5   C2 #2      C3    39   63   64    0     105.753     -1.502      0.022     -0.035      0.422
 C2   C3 #3      C4    63   64   37    0     118.153      0.187      0.021      0.003      0.299
 C4   C3 #3      C2    37   64   63    0     118.153      0.187      0.033      0.001      0.059
 C2   C3 #3      C7    63   64   64    0     104.200     -4.039      0.021     -0.045      0.206
 C7   C3 #3      C2    64   64   63    0     104.200     -4.039     -0.004      0.001      0.030
 C4   C3 #3      C7    37   64   64    0     137.645      1.558      0.033      0.036      0.277
 C7   C3 #3      C4    64   64   37    0     137.645      1.558     -0.004     -0.005      0.377
 C3   C4 #4      C5    64   37   37    0     121.136      8.569      0.033     -0.163     -0.229
 C5   C4 #4      C3    37   37   64    0     121.136      8.569      0.030     -0.147     -0.229
 C3   C4 #4      N7    64   37   45    0     119.142      8.943      0.033      0.223      0.300
 N7   C4 #4      C3    45   37   64    0     119.142      8.943      0.028      0.189      0.300
 C5   C4 #4      N7    37   37   45    0     119.719      7.382      0.030      0.166      0.300
 N7   C4 #4      C5    45   37   37    0     119.719      7.382      0.028      0.156      0.300
 C4   C5 #5      C6    37   37   37    0     119.076     -0.901      0.030      0.028     -0.411
 C6   C5 #5      C4    37   37   37    0     119.076     -0.901      0.024      0.023     -0.411
 C4   C5 #5      H5    37   37    5    0     120.133     -0.438      0.030     -0.008      0.250
 H5   C5 #5      C4     5   37   37    0     120.133     -0.438      0.006     -0.002      0.279
 C6   C5 #5      H5    37   37    5    0     120.791      0.220      0.024      0.003      0.250
 H5   C5 #5      C6     5   37   37    0     120.791      0.220      0.006      0.001      0.279
 C1   C6 #6      C5    37   37   37    0     121.593      1.616      0.034     -0.056     -0.411
 C5   C6 #6      C1    37   37   37    0     121.593      1.616      0.024     -0.041     -0.411
 C1   C6 #6      N8    37   37   45    0     119.153      6.816      0.034      0.174      0.300
 N8   C6 #6      C1    45   37   37    0     119.153      6.816      0.041      0.211      0.300
 C5   C6 #6      N8    37   37   45    0     119.254      6.917      0.024      0.127      0.300
 N8   C6 #6      C5    45   37   37    0     119.254      6.917      0.041      0.214      0.300
 C3   C7 #7      N6    64   64   65    0     113.038     -0.532     -0.004      0.000      0.079
 N6   C7 #7      C3    65   64   64    0     113.038     -0.532     -0.001      0.001      0.403
 C3   C7 #7      H7    64   64    5    0     128.519      1.114     -0.004     -0.004      0.369
 H7   C7 #7      C3     5   64   64    0     128.519      1.114      0.005      0.001      0.085
 N6   C7 #7      H7    65   64    5    0     118.444      0.032     -0.001      0.000      0.436
 H7   C7 #7      N6     5   64   65    0     118.444      0.032      0.005      0.000      0.051
 N1   C8 #8      N4    66   63   39    0     109.181     -1.684      0.000      0.000      0.525
 N4   C8 #8      N1    39   63   66    0     109.181     -1.684     -0.006      0.010      0.436
 N1   C8 #8      N5    66   63   39    1     127.371      6.537      0.000     -0.001      0.300
 N5   C8 #8      N1    39   63   66    1     127.371      6.537      0.007      0.036      0.300
 N4   C8 #8      N5    39   63   39    1     123.448      4.274     -0.006     -0.018      0.300
 N5   C8 #8      N4    39   63   39    1     123.448      4.274      0.007      0.024      0.300
 C8   N1 #9      N2    63   66   66    0     105.174     -1.561      0.000      0.000      0.234
 N2   N1 #9      C8    66   66   63    0     105.174     -1.561      0.010     -0.003      0.077
 N1   N2 #10     N3    66   66   65    0     111.178     -0.128      0.010      0.000      0.101
 N3   N2 #10     N1    65   66   66    0     111.178     -0.128      0.006      0.000      0.199
 N2   N3 #11     N4    66   65   39    0     105.147     -1.213      0.006     -0.005      0.258
 N4   N3 #11     N2    39   65   66    0     105.147     -1.213      0.002     -0.002      0.397
 C8   N4 #12     N3    63   39   65    0     109.320     -2.767     -0.006      0.029      0.741
 N3   N4 #12     C8    65   39   63    0     109.320     -2.767      0.002     -0.006      0.506
 C8   N4 #12     H4    63   39   23    0     129.503      1.733     -0.006     -0.010      0.422
 H4   N4 #12     C8    23   39   63    0     129.503      1.733      0.002     -0.001     -0.131
 N3   N4 #12     H4    65   39   23    0     121.178      2.826      0.002      0.004      0.281
 H4   N4 #12     N3    23   39   65    0     121.178      2.826      0.002     -0.002     -0.122
 C2   N5 #13     C8    63   39   63    1     130.234      2.156      0.022      0.035      0.300
 C8   N5 #13     C2    63   39   63    1     130.234      2.156      0.007      0.012      0.300
 C2   N5 #13     N6    63   39   65    0     112.807      0.720      0.022      0.029      0.741
 N6   N5 #13     C2    65   39   63    0     112.807      0.720      0.016      0.015      0.506
 C8   N5 #13     N6    63   39   65    1     116.958     -1.032      0.007     -0.006      0.300
 N6   N5 #13     C8    65   39   63    1     116.958     -1.032      0.016     -0.013      0.300
 C7   N6 #14     N5    64   65   39    0     104.199      2.649     -0.001     -0.004      0.644
 N5   N6 #14     C7    39   65   64    0     104.199      2.649      0.016      0.057      0.528
 C4   N7 #15     O1    37   45   32    0     117.902      0.045      0.028      0.001      0.300
 O1   N7 #15     C4    32   45   37    0     117.902      0.045      0.004      0.000      0.300
 C4   N7 #15     O2    37   45   32    0     117.121     -0.736      0.028     -0.016      0.300
 O2   N7 #15     C4    32   45   37    0     117.121     -0.736      0.004     -0.002      0.300
 O1   N7 #15     O2    32   45   32    0     124.976     -3.060      0.004     -0.010      0.300
 O2   N7 #15     O1    32   45   32    0     124.976     -3.060      0.004     -0.010      0.300
 C6   N8 #16     O3    37   45   32    0     117.433     -0.424      0.041     -0.013      0.300
 O3   N8 #16     C6    32   45   37    0     117.433     -0.424      0.005     -0.002      0.300
 C6   N8 #16     O4    37   45   32    0     117.694     -0.163      0.041     -0.005      0.300
 O4   N8 #16     C6    32   45   37    0     117.694     -0.163      0.004     -0.001      0.300
 O3   N8 #16     O4    32   45   32    0     124.873     -3.163      0.005     -0.012      0.300
 O4   N8 #16     O3    32   45   32    0     124.873     -3.163      0.004     -0.011      0.300

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.8704


 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   H1 #21        63 37 37  5         0.000       0.000      0.008
 C2   C1   H1   C6 #6         63 37  5 37         0.000       0.000      0.008
 C6   C1   H1   C2 #2         37 37  5 63         0.000       0.000      0.008
 C1   C2   C3   N5 #13        37 63 64 39         0.000       0.000      0.010
 C1   C2   N5   C3 #3         37 63 39 64         0.000       0.000      0.010
 C3   C2   N5   C1 #1         64 63 39 37         0.000       0.000      0.010
 C2   C3   C4   C7 #7         63 64 37 64        -0.398       0.000     -0.011
 C2   C3   C7   C4 #4         63 64 64 37         0.362       0.000     -0.011
 C4   C3   C7   C2 #2         37 64 64 63        -0.521       0.000     -0.011
 C3   C4   C5   N7 #15        64 37 37 45        -0.544       0.000      0.035
 C3   C4   N7   C5 #5         64 37 45 37         0.533       0.000      0.035
 C5   C4   N7   C3 #3         37 37 45 64        -0.536       0.000      0.035
 C4   C5   C6   H5 #22        37 37 37  5         0.000       0.000      0.015
 C4   C5   H5   C6 #6         37 37  5 37         0.000       0.000      0.015
 C6   C5   H5   C4 #4         37 37  5 37         0.000       0.000      0.015
 C1   C6   C5   N8 #16        37 37 37 45        -0.069       0.000      0.035
 C1   C6   N8   C5 #5         37 37 45 37         0.067       0.000      0.035
 C5   C6   N8   C1 #1         37 37 45 37        -0.067       0.000      0.035
 C3   C7   N6   H7 #23        64 64 65  5         0.000       0.000      0.052
 C3   C7   H7   N6 #14        64 64  5 65         0.000       0.000      0.052
 N6   C7   H7   C3 #3         65 64  5 64         0.000       0.000      0.052
 N1   C8   N4   N5 #13        66 63 39 39         0.000       0.000      0.050
 N1   C8   N5   N4 #12        66 63 39 39         0.059       0.000      0.050
 N4   C8   N5   N1 #9         39 63 39 66         0.000       0.000      0.050
 C8   N4   N3   H4 #24        63 39 65 23         0.000       0.000      0.021
 C8   N4   H4   N3 #11        63 39 23 65         0.000       0.000      0.021
 N3   N4   H4   C8 #8         65 39 23 63         0.000       0.000      0.021
 C2   N5   C8   N6 #14        63 39 63 65         0.134       0.000      0.020
 C2   N5   N6   C8 #8         63 39 65 63        -0.111       0.000      0.020
 C8   N5   N6   C2 #2         63 39 65 63         0.115       0.000      0.020
 C4   N7   O1   O2 #18        37 45 32 32        -0.287       0.000      0.150
 C4   N7   O2   O1 #17        37 45 32 32         0.285       0.000      0.150
 O1   N7   O2   C4 #4         32 45 32 37        -0.309       0.000      0.150
 C6   N8   O3   O4 #20        37 45 32 32         0.000       0.000      0.150
 C6   N8   O4   O3 #19        37 45 32 32         0.000       0.000      0.150
 O3   N8   O4   C6 #6         32 45 32 37         0.000       0.000      0.150

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0014


 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  63  64  37     0       0.031     0.000   0.000   7.000   0.000
 C1   C2 #2      C3 #3      C7       37  63  64  64     0     179.620     0.000   0.000   7.000   0.000
 C1   C2 #2      N5 #13     C8       37  63  39  63     0       0.422     0.000   0.000   4.000   0.000
 C1   C2 #2      N5 #13     N6       37  63  39  65     0    -179.433     0.000   0.000   4.000   0.000
 C1   C6 #6      C5 #5      C4       37  37  37  37     0       0.164     0.000   0.000   7.000   0.000
 C1   C6 #6      C5 #5      H5       37  37  37   5     0    -179.881     0.000   0.000   7.000   0.000
 C1   C6 #6      N8 #16     O3       37  37  45  32     0    -172.092     0.034   0.000   1.800   0.000
 C1   C6 #6      N8 #16     O4       37  37  45  32     0       7.870     0.034   0.000   1.800   0.000
 C2   C1 #1      C6 #6      C5       63  37  37  37     0       0.032     0.000   0.000   7.000   0.000
 C2   C1 #1      C6 #6      N8       63  37  37  45     0     179.953     0.000   0.000   7.000   0.000
 C2   C3 #3      C4 #4      C5       63  64  37  37     0       0.172     0.000   0.000   7.000   0.000
 C2   C3 #3      C4 #4      N7       63  64  37  45     0     179.550     0.000   0.000   7.000   0.000
 C2   C3 #3      C7 #7      N6       63  64  64  65     0       0.092     0.000   0.000   7.000   0.000
 C2   C3 #3      C7 #7      H7       63  64  64   5     0    -179.895     0.000   0.000   7.000   0.000
 C2   N5 #13     C8 #8      N1       63  39  63  66     1       0.098     0.000   0.000   6.000   0.000
 C2   N5 #13     C8 #8      N4       63  39  63  39     1    -179.973     0.000   0.000   6.000   0.000
 C2   N5 #13     N6 #14     C7       63  39  65  64     0      -0.492     0.000   0.000   4.000   0.000
 C3   C2 #2      C1 #1      C6       64  63  37  37     0      -0.131     0.000   0.000   7.000   0.000
 C3   C2 #2      C1 #1      H1       64  63  37   5     0     179.900     0.000   0.000   7.000   0.000
 C3   C2 #2      N5 #13     C8       64  63  39  63     0    -179.587     0.000   0.000   4.000   0.000
 C3   C2 #2      N5 #13     N6       64  63  39  65     0       0.559     0.000   0.000   4.000   0.000
 C3   C4 #4      C5 #5      C6       64  37  37  37     0      -0.268     0.000   0.000   7.000   0.000
 C3   C4 #4      C5 #5      H5       64  37  37   5     0     179.776     0.000   0.000   7.000   0.000
 C3   C4 #4      N7 #15     O1       64  37  45  32     0      26.824     0.367   0.000   1.800   0.000
 C3   C4 #4      N7 #15     O2       64  37  45  32     0    -153.498     0.358   0.000   1.800   0.000
 C3   C7 #7      N6 #14     N5       64  64  65  39     0       0.235     0.000   0.000   7.000   0.000
 C4   C3 #3      C2 #2      N5       37  64  63  39     0    -179.961     0.000   0.000   7.000   0.000
 C4   C3 #3      C7 #7      N6       37  64  64  65     0     179.554     0.000   0.000   7.000   0.000
 C4   C3 #3      C7 #7      H7       37  64  64   5     0      -0.433     0.000   0.000   7.000   0.000
 C4   C5 #5      C6 #6      N8       37  37  37  45     0    -179.757     0.000   0.000   7.000   0.000
 C5   C4 #4      C3 #3      C7       37  37  64  64     0    -179.237     0.001   0.000   7.000   0.000
 C5   C4 #4      N7 #15     O1       37  37  45  32     0    -153.790     0.351   0.000   1.800   0.000
 C5   C4 #4      N7 #15     O2       37  37  45  32     0      25.888     0.343   0.000   1.800   0.000
 C5   C6 #6      C1 #1      H1       37  37  37   5     0    -180.000     0.000   0.000   7.000   0.000
 C5   C6 #6      N8 #16     O3       37  37  45  32     0       7.832     0.033   0.000   1.800   0.000
 C5   C6 #6      N8 #16     O4       37  37  45  32     0    -172.207     0.033   0.000   1.800   0.000
 C6   C1 #1      C2 #2      N5       37  37  63  39     0     179.859     0.000   0.000   7.000   0.000
 C6   C5 #5      C4 #4      N7       37  37  37  45     0    -179.642     0.000   0.000   7.000   0.000
 C7   C3 #3      C2 #2      N5       64  64  63  39     0      -0.372     0.000   0.000   7.000   0.000
 C7   C3 #3      C4 #4      N7       64  64  37  45     0       0.141     0.000   0.000   7.000   0.000
 C7   N6 #14     N5 #13     C8       64  65  39  63     0     179.632     0.000   0.000   4.000   0.000
 C8   N1 #9      N2 #10     N3       63  66  66  65     0      -0.015     0.000   0.000   7.000   0.000
 C8   N4 #12     N3 #11     N2       63  39  65  66     0       0.016     0.000   0.000   4.000   0.000
 N1   C8 #8      N4 #12     N3       66  63  39  65     0      -0.026     0.000   0.000   4.000   0.000
 N1   C8 #8      N4 #12     H4       66  63  39  23     0     179.952     0.000   0.000   4.000   0.000
 N1   C8 #8      N5 #13     N6       66  63  39  65     1     179.948     0.000   0.000   6.000   0.000
 N1   N2 #10     N3 #11     N4       66  66  65  39     0      -0.001     0.000   0.000   7.000   0.000
 N2   N1 #9      C8 #8      N4       66  66  63  39     0       0.024     0.000   0.000   7.000   0.000
 N2   N1 #9      C8 #8      N5       66  66  63  39     0     179.961     0.000   0.000   7.000   0.000
 N2   N3 #11     N4 #12     H4       66  65  39  23     0    -179.964     0.000   0.000   4.000   0.000
 N3   N4 #12     C8 #8      N5       65  39  63  39     0    -179.966     0.000   0.000   4.000   0.000
 N4   C8 #8      N5 #13     N6       39  63  39  65     1      -0.123     0.000   0.000   6.000   0.000
 N5   C2 #2      C1 #1      H1       39  63  37   5     0      -0.110     0.000   0.000   7.000   0.000
 N5   C8 #8      N4 #12     H4       39  63  39  23     0       0.012     0.000   0.000   4.000   0.000
 N5   N6 #14     C7 #7      H7       39  65  64   5     0    -179.777     0.000   0.000   7.000   0.000
 N7   C4 #4      C5 #5      H5       45  37  37   5     0       0.402     0.000   0.000   7.000   0.000
 N8   C6 #6      C1 #1      H1       45  37  37   5     0      -0.078     0.000   0.000   7.000   0.000
 N8   C6 #6      C5 #5      H5       45  37  37   5     0       0.198     0.000   0.000   7.000   0.000

   TOTAL TORSION STRAIN ENERGY =     1.5601


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

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    55.195    29.408    59.221   -29.812    24.233     1.554

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C4 #4      C1 #1       2.818    3.648    5.404   -1.756   -1.732  4.193  0.068 
 C5 #5      C2 #2       2.798    3.915    5.753   -1.838    1.989  4.193  0.068 
 C6 #6      C3 #3       2.814    3.707    5.482   -1.774    0.000  4.193  0.068 
 C7 #7      C1 #1       3.580    0.092    0.472   -0.379   -1.429  4.193  0.068 
 C7 #7      C5 #5       3.844   -0.037    0.202   -0.239   -1.332  4.193  0.068 
 C7 #7      C6 #6       4.188   -0.068    0.069   -0.137    1.447  4.193  0.068 
 C8 #8      C1 #1       3.218    0.771    1.525   -0.754   -1.263  4.193  0.068 
 C8 #8      C3 #3       3.576    0.095    0.477   -0.382    0.000  4.193  0.068 
 C8 #8      C6 #6       4.596   -0.054    0.021   -0.074    1.050  4.193  0.068 
 C8 #8      C7 #7       3.416    0.289    0.802   -0.513    1.102  4.193  0.068 
 N1 #9      C1 #1       3.205    0.298    0.791   -0.493    5.174  3.955  0.063 
 N1 #9      C2 #2       3.068    0.612    1.264   -0.653    4.094  3.955  0.063 
 N1 #9      C3 #3       4.378   -0.048    0.017   -0.065    0.000  3.955  0.063 
 N1 #9      C7 #7       4.533   -0.041    0.011   -0.051   -3.401  3.955  0.063 
 N2 #10     C2 #2       4.377   -0.048    0.017   -0.065    0.000  3.955  0.063 
 N4 #12     C1 #1       4.570   -0.051    0.017   -0.067   -3.230  4.095  0.069 
 N4 #12     C2 #2       3.731   -0.032    0.221   -0.253   -2.991  4.095  0.069 
 N4 #12     C3 #3       4.585   -0.050    0.016   -0.066    0.000  4.095  0.069 
 N4 #12     C7 #7       4.046   -0.069    0.080   -0.149    3.371  4.095  0.069 
 N5 #13     C4 #4       3.551    0.051    0.400   -0.349    5.939  4.095  0.069 
 N5 #13     C5 #5       4.160   -0.068    0.056   -0.124   -7.639  4.095  0.069 
 N5 #13     C6 #6       3.760   -0.040    0.201   -0.240    5.613  4.095  0.069 
 N5 #13     N2 #10      3.488   -0.034    0.217   -0.251    0.000  3.823  0.069 
 N5 #13     N3 #11      3.519   -0.008    0.292   -0.300  -18.832  3.938  0.072 
 N6 #14     C1 #1       3.664   -0.022    0.241   -0.263    7.109  4.055  0.068 
 N6 #14     C4 #4       3.692   -0.031    0.220   -0.250   -6.257  4.055  0.068 
 N6 #14     C5 #5       4.678   -0.043    0.010   -0.053    7.446  4.055  0.068 
 N6 #14     C6 #6       4.649   -0.044    0.011   -0.055   -6.643  4.055  0.068 
 N6 #14     N1 #9       3.583   -0.063    0.132   -0.195   16.382  3.767  0.070 
 N6 #14     N3 #11      4.060   -0.067    0.042   -0.109   23.873  3.890  0.072 
 N6 #14     N4 #12      2.740    2.713    4.208   -1.495  -18.900  3.938  0.072 
 N7 #15     C1 #1       4.277   -0.065    0.042   -0.107  -10.440  4.115  0.069 
 N7 #15     C2 #2       3.746   -0.031    0.224   -0.256   -9.022  4.115  0.069 
 N7 #15     C6 #6       3.752   -0.033    0.220   -0.253    7.903  4.115  0.069 
 N7 #15     C7 #7       3.184    0.698    1.429   -0.730    9.695  4.115  0.069 
 N7 #15     N6 #14      4.468   -0.050    0.015   -0.065  -47.122  3.962  0.072 
 N8 #16     C2 #2       3.763   -0.036    0.212   -0.248   -8.982  4.115  0.069 
 N8 #16     C3 #3       4.286   -0.065    0.041   -0.106    0.000  4.115  0.069 
 N8 #16     C4 #4       3.761   -0.036    0.213   -0.249    7.883  4.115  0.069 
 O1 #17     C2 #2       4.161   -0.059    0.033   -0.092    6.216  3.955  0.064 
 O1 #17     C3 #3       2.782    2.159    3.408   -1.248    0.000  3.955  0.064 
 O1 #17     C5 #5       3.543   -0.010    0.254   -0.264    5.407  3.955  0.064 
 O1 #17     C7 #7       2.948    1.088    1.951   -0.863   -7.995  3.955  0.064 
 O1 #17     N6 #14      4.269   -0.049    0.014   -0.063   28.258  3.767  0.072 
 O2 #18     C3 #3       3.538   -0.008    0.258   -0.266    0.000  3.955  0.064 
 O2 #18     C5 #5       2.771    2.256    3.537   -1.281    6.887  3.955  0.064 
 O2 #18     C6 #6       4.150   -0.059    0.035   -0.094   -5.468  3.955  0.064 
 O2 #18     C7 #7       4.344   -0.051    0.019   -0.070   -5.455  3.955  0.064 
 O3 #19     C1 #1       3.583   -0.024    0.221   -0.245    5.347  3.955  0.064 
 O3 #19     C4 #4       4.134   -0.060    0.036   -0.096   -5.489  3.955  0.064 
 O3 #19     C5 #5       2.733    2.611    4.008   -1.397    6.980  3.955  0.064 
 O4 #20     C1 #1       2.741    2.534    3.906   -1.372    6.961  3.955  0.064 
 O4 #20     C2 #2       4.147   -0.059    0.035   -0.094    6.237  3.955  0.064 
 O4 #20     C5 #5       3.577   -0.022    0.226   -0.248    5.356  3.955  0.064 
 H1 #21     C3 #3       3.443   -0.010    0.082   -0.092    0.000  3.793  0.025 
 H1 #21     C4 #4       3.908   -0.024    0.017   -0.040    1.674  3.793  0.025 
 H1 #21     C5 #5       3.441   -0.010    0.083   -0.093   -1.605  3.793  0.025 
 H1 #21     C8 #8       3.074    0.116    0.308   -0.192    1.762  3.793  0.025 
 H1 #21     N1 #9       2.623    0.307    0.647   -0.340   -6.300  3.368  0.034 
 H1 #21     N5 #13      2.895    0.181    0.429   -0.248    8.191  3.633  0.028 
 H1 #21     N8 #16      2.718    0.502    0.886   -0.385   12.239  3.667  0.028 
 H1 #21     O4 #20      2.461    0.744    1.267   -0.524  -10.314  3.368  0.034 
 H5 #22     C1 #1       3.438   -0.009    0.084   -0.093   -1.607  3.793  0.025 
 H5 #22     C2 #2       3.888   -0.024    0.018   -0.042   -1.918  3.793  0.025 
 H5 #22     C3 #3       3.438   -0.009    0.084   -0.093    0.000  3.793  0.025 
 H5 #22     N7 #15      2.694    0.562    0.969   -0.408   12.348  3.667  0.028 
 H5 #22     N8 #16      2.698    0.551    0.954   -0.404   12.329  3.667  0.028 
 H5 #22     O2 #18      2.515    0.568    1.024   -0.456  -10.098  3.368  0.034 
 H5 #22     O3 #19      2.437    0.837    1.395   -0.558  -10.414  3.368  0.034 
 H7 #23     C2 #2       3.283    0.020    0.145   -0.126   -1.699  3.793  0.025 
 H7 #23     C4 #4       3.135    0.078    0.247   -0.169    1.560  3.793  0.025 
 H7 #23     N5 #13      3.148    0.022    0.166   -0.144    7.542  3.633  0.028 
 H7 #23     N7 #15      3.188    0.018    0.156   -0.138   13.955  3.667  0.028 
 H7 #23     O1 #17      2.582    0.398    0.784   -0.386   -9.842  3.368  0.034 
 H4 #24     N5 #13      2.786    0.064    0.268   -0.204   15.308  3.299  0.034 
 H4 #24     N6 #14      2.601   -0.017    0.017   -0.035  -23.905  2.602  0.017 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


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

 New Subject Molecule:
                                                                       9832115511

 
 
 New Structure Name/Conformational Index: CITDIS

 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>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 C1 #1        37    C2 #2        37    CL2 #3       12    C3 #4        37
 CL3 #5       12    C4 #6        37    H4 #7         5    C5 #8        37
 H5 #9         5    C6 #10       37    CL6 #11      12    O1 #12        6
 C7 #13        3    O7 #14        7    C8 #15        1    H81 #16       5
 H82 #17       5    H83 #18       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 C1 #1       CB     C2 #2       CB     CL2 #3      CL     C3 #4       CB  
 CL3 #5      CL     C4 #6       CB     H4 #7       HC     C5 #8       CB  
 H5 #9       HC     C6 #10      CB     CL6 #11     CL     O1 #12      OC=O
 C7 #13      COO    O7 #14      O=CO   C8 #15      CR     H81 #16     HC  
 H82 #17     HC     H83 #18     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 C1 #1      0.083    C2 #2      0.177    CL2 #3    -0.177    C3 #4      0.177
 CL3 #5    -0.177    C4 #6     -0.150    H4 #7      0.150    C5 #8     -0.150
 H5 #9      0.150    C6 #10     0.177    CL6 #11   -0.177    O1 #12    -0.232
 C7 #13     0.659    O7 #14    -0.570    C8 #15     0.061    H81 #16    0.000
 H82 #17    0.000    H83 #18    0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 C1 #1      0.000    C2 #2      0.000    CL2 #3     0.000    C3 #4      0.000
 CL3 #5     0.000    C4 #6      0.000    H4 #7      0.000    C5 #8      0.000
 H5 #9      0.000    C6 #10     0.000    CL6 #11    0.000    O1 #12     0.000
 C7 #13     0.000    O7 #14     0.000    C8 #15     0.000    H81 #16    0.000
 H82 #17    0.000    H83 #18    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     32.12371
 
 Bond Stretching          2.26936
 Angle Bending            4.55716
 Out-of-Plane Bending     0.01300
 Stretch-Bend             0.13746
 Bond Torsion
     Rotatable Bonds      4.15593
     Ring Bonds           0.04740
     Total Torsion        4.20333
 Nonbonded
     vdW Repulsion       45.29853
     vdW Attraction     -24.41492
     Net vdW             20.88361
 Electrostatic            0.05980
 
     RMS gradient =  2.17E-02 Kcal/A
 OPTIMOL>  # anal
 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      1.403    1.374    0.029     0.320     5.573
 C1 #1      C6 #10        37   37     0      1.400    1.374    0.026     0.256     5.573
 C1 #1      O1 #12        37    6     0      1.401    1.376    0.025     0.240     5.614
 C2 #2      CL2 #3        37   12     0      1.733    1.721    0.012     0.036     3.378
 C2 #2      C3 #4         37   37     0      1.401    1.374    0.027     0.278     5.573
 C3 #4      CL3 #5        37   12     0      1.729    1.721    0.008     0.014     3.378
 C3 #4      C4 #6         37   37     0      1.400    1.374    0.026     0.267     5.573
 C4 #6      H4 #7         37    5     0      1.088    1.084    0.004     0.007     5.306
 C4 #6      C5 #8         37   37     0      1.397    1.374    0.023     0.204     5.573
 C5 #8      H5 #9         37    5     0      1.088    1.084    0.004     0.005     5.306
 C5 #8      C6 #10        37   37     0      1.394    1.374    0.020     0.155     5.573
 C6 #10     CL6 #11       37   12     0      1.725    1.721    0.004     0.004     3.378
 O1 #12     C7 #13         6    3     0      1.390    1.355    0.035     0.464     5.801
 C7 #13     O7 #14         3    7     0      1.224    1.222    0.002     0.003    12.950
 C7 #13     C8 #15         3    1     0      1.499    1.492    0.007     0.014     4.190
 C8 #15     H81 #16        1    5     0      1.093    1.093    0.000     0.000     4.766
 C8 #15     H82 #17        1    5     0      1.094    1.093    0.001     0.000     4.766
 C8 #15     H83 #18        1    5     0      1.093    1.093    0.000     0.000     4.766

      TOTAL BOND STRAIN ENERGY =     2.2694


 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     120.789    119.977      0.812      0.010      0.669
 C2   C1 #1      O1    37   37    6    0     119.789    116.495      3.294      0.225      0.968
 C6   C1 #1      O1    37   37    6    0     119.385    116.495      2.890      0.174      0.968
 C1   C2 #2      CL2   37   37   12    0     119.534    118.495      1.039      0.022      0.950
 C1   C2 #2      C3    37   37   37    0     119.013    119.977     -0.964      0.014      0.669
 CL2  C2 #2      C3    12   37   37    0     121.450    118.495      2.955      0.178      0.950
 C2   C3 #4      CL3   37   37   12    0     122.505    118.495      4.010      0.326      0.950
 C2   C3 #4      C4    37   37   37    0     120.159    119.977      0.182      0.000      0.669
 CL3  C3 #4      C4    12   37   37    0     117.334    118.495     -1.161      0.028      0.950
 C3   C4 #6      H4    37   37    5    0     120.282    120.571     -0.289      0.001      0.563
 C3   C4 #6      C5    37   37   37    0     120.364    119.977      0.387      0.002      0.669
 H4   C4 #6      C5     5   37   37    0     119.353    120.571     -1.218      0.018      0.563
 C4   C5 #8      H5    37   37    5    0     119.634    120.571     -0.937      0.011      0.563
 C4   C5 #8      C6    37   37   37    0     119.881    119.977     -0.096      0.000      0.669
 H5   C5 #8      C6     5   37   37    0     120.485    120.571     -0.086      0.000      0.563
 C1   C6 #10     C5    37   37   37    0     119.772    119.977     -0.205      0.001      0.669
 C1   C6 #10     CL6   37   37   12    0     121.524    118.495      3.029      0.187      0.950
 C5   C6 #10     CL6   37   37   12    0     118.702    118.495      0.207      0.001      0.950
 C1   O1 #12     C7    37    6    3    0     111.510     95.300     16.210      3.137      0.614
 O1   C7 #13     O7     6    3    7    0     126.434    124.425      2.009      0.101      1.155
 O1   C7 #13     C8     6    3    1    0     108.990    109.716     -0.726      0.012      1.043
 O7   C7 #13     C8     7    3    1    0     124.576    124.410      0.166      0.001      0.938
 C7   C8 #15     H81    3    1    5    0     109.810    108.385      1.425      0.029      0.650
 C7   C8 #15     H82    3    1    5    0     109.313    108.385      0.928      0.012      0.650
 C7   C8 #15     H83    3    1    5    0     109.805    108.385      1.420      0.028      0.650
 H81  C8 #15     H82    5    1    5    0     108.596    108.836     -0.240      0.001      0.516
 H81  C8 #15     H83    5    1    5    0     110.691    108.836      1.855      0.038      0.516
 H82  C8 #15     H83    5    1    5    0     108.593    108.836     -0.243      0.001      0.516

     TOTAL ANGLE STRAIN ENERGY =     4.5572


 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     120.789      0.812      0.029     -0.024     -0.411
 C6   C1 #1      C2    37   37   37    0     120.789      0.812      0.026     -0.022     -0.411
 C2   C1 #1      O1    37   37    6    0     119.789      3.294      0.029      0.082      0.339
 O1   C1 #1      C2     6   37   37    0     119.789      3.294      0.025      0.171      0.830
 C6   C1 #1      O1    37   37    6    0     119.385      2.890      0.026      0.064      0.339
 O1   C1 #1      C6     6   37   37    0     119.385      2.890      0.025      0.150      0.830
 C1   C2 #2      CL2   37   37   12    0     119.534      1.039      0.029      0.023      0.300
 CL2  C2 #2      C1    12   37   37    0     119.534      1.039      0.012      0.016      0.500
 C1   C2 #2      C3    37   37   37    0     119.013     -0.964      0.029      0.029     -0.411
 C3   C2 #2      C1    37   37   37    0     119.013     -0.964      0.027      0.027     -0.411
 CL2  C2 #2      C3    12   37   37    0     121.450      2.955      0.012      0.046      0.500
 C3   C2 #2      CL2   37   37   12    0     121.450      2.955      0.027      0.060      0.300
 C2   C3 #4      CL3   37   37   12    0     122.505      4.010      0.027      0.082      0.300
 CL3  C3 #4      C2    12   37   37    0     122.505      4.010      0.008      0.039      0.500
 C2   C3 #4      C4    37   37   37    0     120.159      0.182      0.027     -0.005     -0.411
 C4   C3 #4      C2    37   37   37    0     120.159      0.182      0.026     -0.005     -0.411
 CL3  C3 #4      C4    12   37   37    0     117.334     -1.161      0.008     -0.011      0.500
 C4   C3 #4      CL3   37   37   12    0     117.334     -1.161      0.026     -0.023      0.300
 C3   C4 #6      H4    37   37    5    0     120.282     -0.289      0.026     -0.005      0.250
 H4   C4 #6      C3     5   37   37    0     120.282     -0.289      0.004     -0.001      0.279
 C3   C4 #6      C5    37   37   37    0     120.364      0.387      0.026     -0.011     -0.411
 C5   C4 #6      C3    37   37   37    0     120.364      0.387      0.023     -0.009     -0.411
 H4   C4 #6      C5     5   37   37    0     119.353     -1.218      0.004     -0.004      0.279
 C5   C4 #6      H4    37   37    5    0     119.353     -1.218      0.023     -0.018      0.250
 C4   C5 #8      H5    37   37    5    0     119.634     -0.937      0.023     -0.014      0.250
 H5   C5 #8      C4     5   37   37    0     119.634     -0.937      0.004     -0.002      0.279
 C4   C5 #8      C6    37   37   37    0     119.881     -0.096      0.023      0.002     -0.411
 C6   C5 #8      C4    37   37   37    0     119.881     -0.096      0.020      0.002     -0.411
 H5   C5 #8      C6     5   37   37    0     120.485     -0.086      0.004      0.000      0.279
 C6   C5 #8      H5    37   37    5    0     120.485     -0.086      0.020     -0.001      0.250
 C1   C6 #10     C5    37   37   37    0     119.772     -0.205      0.026      0.005     -0.411
 C5   C6 #10     C1    37   37   37    0     119.772     -0.205      0.020      0.004     -0.411
 C1   C6 #10     CL6   37   37   12    0     121.524      3.029      0.026      0.059      0.300
 CL6  C6 #10     C1    12   37   37    0     121.524      3.029      0.004      0.015      0.500
 C5   C6 #10     CL6   37   37   12    0     118.702      0.207      0.020      0.003      0.300
 CL6  C6 #10     C5    12   37   37    0     118.702      0.207      0.004      0.001      0.500
 C1   O1 #12     C7    37    6    3    0     111.510     16.210      0.025     -0.325     -0.320
 C7   O1 #12     C1     3    6   37    0     111.510     16.210      0.035     -0.316     -0.225
 O1   C7 #13     O7     6    3    7    0     126.434      2.009      0.035      0.086      0.494
 O7   C7 #13     O1     7    3    6    0     126.434      2.009      0.002      0.005      0.578
 O1   C7 #13     C8     6    3    1    0     108.990     -0.726      0.035     -0.046      0.732
 C8   C7 #13     O1     1    3    6    0     108.990     -0.726      0.007     -0.004      0.338
 O7   C7 #13     C8     7    3    1    0     124.576      0.166      0.002      0.001      0.856
 C8   C7 #13     O7     1    3    7    0     124.576      0.166      0.007      0.000      0.154
 C7   C8 #15     H81    3    1    5    0     109.810      1.425      0.007      0.004      0.157
 H81  C8 #15     C7     5    1    3    0     109.810      1.425      0.000      0.000      0.115
 C7   C8 #15     H82    3    1    5    0     109.313      0.928      0.007      0.003      0.157
 H82  C8 #15     C7     5    1    3    0     109.313      0.928      0.001      0.000      0.115
 C7   C8 #15     H83    3    1    5    0     109.805      1.420      0.007      0.004      0.157
 H83  C8 #15     C7     5    1    3    0     109.805      1.420      0.000      0.000      0.115
 H81  C8 #15     H82    5    1    5    0     108.596     -0.240      0.000      0.000      0.115
 H82  C8 #15     H81    5    1    5    0     108.596     -0.240      0.001      0.000      0.115
 H81  C8 #15     H83    5    1    5    0     110.691      1.855      0.000      0.000      0.115
 H83  C8 #15     H81    5    1    5    0     110.691      1.855      0.000      0.000      0.115
 H82  C8 #15     H83    5    1    5    0     108.593     -0.243      0.001      0.000      0.115
 H83  C8 #15     H82    5    1    5    0     108.593     -0.243      0.000      0.000      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.1375


 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   O1 #12        37 37 37  6        -1.939       0.004      0.048
 C2   C1   O1   C6 #10        37 37  6 37         1.919       0.004      0.048
 C6   C1   O1   C2 #2         37 37  6 37        -1.911       0.004      0.048
 C1   C2   CL2  C3 #4         37 37 12 37        -0.507       0.000      0.035
 C1   C2   C3   CL2 #3        37 37 37 12         0.505       0.000      0.035
 CL2  C2   C3   C1 #1         12 37 37 37        -0.517       0.000      0.035
 C2   C3   CL3  C4 #6         37 37 12 37        -0.345       0.000      0.035
 C2   C3   C4   CL3 #5        37 37 37 12         0.336       0.000      0.035
 CL3  C3   C4   C2 #2         12 37 37 37        -0.327       0.000      0.035
 C3   C4   H4   C5 #8         37 37  5 37        -0.288       0.000      0.015
 C3   C4   C5   H4 #7         37 37 37  5         0.289       0.000      0.015
 H4   C4   C5   C3 #4          5 37 37 37        -0.286       0.000      0.015
 C4   C5   H5   C6 #10        37 37  5 37         0.000       0.000      0.015
 C4   C5   C6   H5 #9         37 37 37  5         0.000       0.000      0.015
 H5   C5   C6   C4 #6          5 37 37 37         0.000       0.000      0.015
 C1   C6   C5   CL6 #11       37 37 37 12        -0.408       0.000      0.035
 C1   C6   CL6  C5 #8         37 37 12 37         0.415       0.000      0.035
 C5   C6   CL6  C1 #1         37 37 12 37        -0.403       0.000      0.035
 O1   C7   O7   C8 #15         6  3  7  1         0.000       0.000      0.141
 O1   C7   C8   O7 #14         6  3  1  7         0.000       0.000      0.141
 O7   C7   C8   O1 #12         7  3  1  6         0.000       0.000      0.141

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0130


 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 #4      CL3      37  37  37  12     0     179.772     0.000   0.000   7.000   0.000
 C1   C2 #2      C3 #4      C4       37  37  37  37     0      -0.627     0.001   0.000   7.000   0.000
 C1   C6 #10     C5 #8      C4       37  37  37  37     0       0.577     0.001   0.000   7.000   0.000
 C1   C6 #10     C5 #8      H5       37  37  37   5     0    -179.477     0.001   0.000   7.000   0.000
 C1   O1 #12     C7 #13     O7       37   6   3   7     0       0.035     0.189   0.635   5.890  -0.446
 C1   O1 #12     C7 #13     C8       37   6   3   1     0    -179.947     0.000  -0.677   5.854   0.521
 C2   C1 #1      C6 #10     C5       37  37  37  37     0      -1.633     0.006   0.000   7.000   0.000
 C2   C1 #1      C6 #10     CL6      37  37  37  12     0     177.889     0.009   0.000   7.000   0.000
 C2   C1 #1      O1 #12     C7       37  37   6   3     0      91.465     2.574   0.000   2.576   0.000
 C2   C3 #4      C4 #6      H4       37  37  37   5     0     179.929     0.000   0.000   7.000   0.000
 C2   C3 #4      C4 #6      C5       37  37  37  37     0      -0.406     0.000   0.000   7.000   0.000
 CL2  C2 #2      C1 #1      C6       12  37  37  37     0    -177.771     0.011   0.000   7.000   0.000
 CL2  C2 #2      C1 #1      O1       12  37  37   6     0      -0.005     0.000   0.000   7.000   0.000
 CL2  C2 #2      C3 #4      CL3      12  37  37  12     0      -0.820     0.001   0.000   7.000   0.000
 CL2  C2 #2      C3 #4      C4       12  37  37  37     0     178.782     0.003   0.000   7.000   0.000
 C3   C2 #2      C1 #1      C6       37  37  37  37     0       1.649     0.006   0.000   7.000   0.000
 C3   C2 #2      C1 #1      O1       37  37  37   6     0     179.415     0.001   0.000   7.000   0.000
 C3   C4 #6      C5 #8      H5       37  37  37   5     0    -179.513     0.001   0.000   7.000   0.000
 C3   C4 #6      C5 #8      C6       37  37  37  37     0       0.434     0.000   0.000   7.000   0.000
 CL3  C3 #4      C4 #6      H4       12  37  37   5     0      -0.450     0.000   0.000   7.000   0.000
 CL3  C3 #4      C4 #6      C5       12  37  37  37     0     179.216     0.001   0.000   7.000   0.000
 C4   C5 #8      C6 #10     CL6      37  37  37  12     0    -178.959     0.002   0.000   7.000   0.000
 H4   C4 #6      C5 #8      H5        5  37  37   5     0       0.156     0.000   0.000   7.000   0.000
 H4   C4 #6      C5 #8      C6        5  37  37  37     0    -179.897     0.000   0.000   7.000   0.000
 C5   C6 #10     C1 #1      O1       37  37  37   6     0    -179.408     0.001   0.000   7.000   0.000
 H5   C5 #8      C6 #10     CL6       5  37  37  12     0       0.988     0.002   0.000   7.000   0.000
 C6   C1 #1      O1 #12     C7       37  37   6   3     0     -90.738     2.576   0.000   2.576   0.000
 CL6  C6 #10     C1 #1      O1       12  37  37   6     0       0.114     0.000   0.000   7.000   0.000
 O1   C7 #13     C8 #15     H81       6   3   1   5     0      60.979    -0.477   0.000  -0.624   0.330
 O1   C7 #13     C8 #15     H82       6   3   1   5     0    -179.982     0.000   0.000  -0.624   0.330
 O1   C7 #13     C8 #15     H83       6   3   1   5     0     -60.950    -0.477   0.000  -0.624   0.330
 O7   C7 #13     C8 #15     H81       7   3   1   5     0    -119.004    -0.599   0.659  -1.407   0.308
 O7   C7 #13     C8 #15     H82       7   3   1   5     0       0.035     0.967   0.659  -1.407   0.308
 O7   C7 #13     C8 #15     H83       7   3   1   5     0     119.067    -0.598   0.659  -1.407   0.308

   TOTAL TORSION STRAIN ENERGY =     4.2033


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

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    25.099    20.884    45.299   -24.415     0.060     4.156

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 CL3 #5     C1 #1       4.034   -0.133    0.191   -0.324   -0.891  4.142  0.136 
 CL3 #5     CL2 #3      3.235    1.980    4.507   -2.527    2.376  4.089  0.276 
 C4 #6      C1 #1       2.785    4.093    5.985   -1.892   -1.087  4.193  0.068 
 C4 #6      CL2 #3      4.036   -0.133    0.190   -0.323    1.618  4.142  0.136 
 H4 #7      C1 #1       3.874   -0.024    0.019   -0.043    1.047  3.793  0.025 
 H4 #7      C2 #2       3.416   -0.007    0.091   -0.097    1.908  3.793  0.025 
 H4 #7      CL3 #5      2.807    0.736    1.379   -0.643   -2.314  3.713  0.053 
 C5 #8      C2 #2       2.811    3.748    5.535   -1.787   -2.312  4.193  0.068 
 C5 #8      CL2 #3      4.544   -0.108    0.041   -0.149    1.919  4.142  0.136 
 C5 #8      CL3 #5      3.991   -0.129    0.219   -0.348    1.636  4.142  0.136 
 H5 #9      C1 #1       3.407   -0.005    0.094   -0.099    0.891  3.793  0.025 
 H5 #9      C2 #2       3.898   -0.024    0.017   -0.041    2.233  3.793  0.025 
 H5 #9      C3 #4       3.409   -0.006    0.093   -0.098    1.911  3.793  0.025 
 H5 #9      H4 #7       2.468    0.060    0.204   -0.144    2.225  2.970  0.022 
 C6 #10     CL2 #3      4.024   -0.132    0.197   -0.330   -1.915  4.142  0.136 
 C6 #10     C3 #4       2.800    3.895    5.727   -1.832    2.738  4.193  0.068 
 C6 #10     CL3 #5      4.527   -0.109    0.043   -0.152   -2.273  4.142  0.136 
 C6 #10     H4 #7       3.398   -0.004    0.097   -0.101    1.918  3.793  0.025 
 CL6 #11    C2 #2       4.035   -0.133    0.191   -0.324   -1.910  4.142  0.136 
 CL6 #11    C3 #4       4.524   -0.110    0.043   -0.153   -2.274  4.142  0.136 
 CL6 #11    C4 #6       3.992   -0.129    0.218   -0.347    1.636  4.142  0.136 
 CL6 #11    H5 #9       2.833    0.647    1.253   -0.606   -2.293  3.713  0.053 
 O1 #12     CL2 #3      2.968    1.492    2.954   -1.462    3.396  3.866  0.132 
 O1 #12     C3 #4       3.699   -0.051    0.137   -0.188   -2.734  3.936  0.063 
 O1 #12     C4 #6       4.186   -0.055    0.028   -0.084    2.734  3.936  0.063 
 O1 #12     C5 #8       3.693   -0.050    0.140   -0.190    2.321  3.936  0.063 
 O1 #12     CL6 #11     3.000    1.279    2.645   -1.366    3.361  3.866  0.132 
 C7 #13     C2 #2       3.168    0.679    1.386   -0.707    9.029  4.095  0.067 
 C7 #13     CL2 #3      3.486    0.122    0.832   -0.710  -10.953  4.038  0.136 
 C7 #13     C3 #4       4.392   -0.058    0.027   -0.085    8.720  4.095  0.067 
 C7 #13     C5 #8       4.380   -0.058    0.028   -0.086   -7.409  4.095  0.067 
 C7 #13     C6 #10      3.154    0.724    1.451   -0.728    9.068  4.095  0.067 
 C7 #13     CL6 #11     3.505    0.096    0.782   -0.686  -10.896  4.038  0.136 
 O7 #14     C1 #1       2.649    3.069    4.581   -1.512   -4.339  3.916  0.061 
 O7 #14     C2 #2       3.300    0.121    0.491   -0.370  -10.000  3.916  0.061 
 O7 #14     CL2 #3      3.774   -0.127    0.163   -0.290    8.761  3.845  0.128 
 O7 #14     C3 #4       4.284   -0.049    0.019   -0.068   -7.731  3.916  0.061 
 O7 #14     C5 #8       4.271   -0.049    0.020   -0.069    6.571  3.916  0.061 
 O7 #14     C6 #10      3.284    0.138    0.520   -0.382  -10.050  3.916  0.061 
 O7 #14     CL6 #11     3.774   -0.127    0.163   -0.290    8.761  3.845  0.128 
 C8 #15     C1 #1       3.622    0.001    0.288   -0.287    0.341  4.075  0.067 
 C8 #15     C2 #2       4.462   -0.053    0.020   -0.073    0.795  4.075  0.067 
 C8 #15     CL2 #3      4.402   -0.108    0.041   -0.149   -0.805  4.017  0.136 
 C8 #15     C6 #10      4.450   -0.053    0.021   -0.075    0.797  4.075  0.067 
 C8 #15     CL6 #11     4.431   -0.105    0.038   -0.143   -0.800  4.017  0.136 
 H81 #16    C1 #1       3.927   -0.023    0.016   -0.039    0.000  3.793  0.025 
 H81 #16    CL2 #3      4.075   -0.041    0.016   -0.057    0.000  3.713  0.053 
 H81 #16    O1 #12      2.619    0.270    0.602   -0.332    0.000  3.325  0.035 
 H81 #16    O7 #14      3.106   -0.031    0.072   -0.103    0.000  3.280  0.036 
 H82 #17    O1 #12      3.294   -0.035    0.040   -0.075    0.000  3.325  0.035 
 H82 #17    O7 #14      2.555    0.330    0.695   -0.365    0.000  3.280  0.036 
 H83 #18    C1 #1       3.927   -0.023    0.016   -0.039    0.000  3.793  0.025 
 H83 #18    CL6 #11     4.111   -0.040    0.014   -0.054    0.000  3.713  0.053 
 H83 #18    O1 #12      2.619    0.271    0.603   -0.332    0.000  3.325  0.035 
 H83 #18    O7 #14      3.107   -0.031    0.072   -0.103    0.000  3.280  0.036 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


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

 New Subject Molecule:
                                                                       9832115511

 
 
 New Structure Name/Conformational Index: CITNOI10

 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>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 S1 #1        15    O1 #2         7    O2 #3         7    N1 #4        10
 C1 #5         1    C2 #6         1    C3 #7         3    C4 #8         1
 C5 #9         3    C6 #10       37    C7 #11       37    C8 #12       37
 C9 #13       37    C10 #14      37    C11 #15      37    H1 #16       28
 H2 #17        5    H3 #18        5    H4 #19        5    H5 #20        5
 H6 #21        5    H7 #22        5    H8 #23        5    H9 #24        5
 H10 #25       5    H11 #26       5    H12 #27       5    H13 #28       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 S1 #1       S      O1 #2       O=C    O2 #3       O=CN   N1 #4       NC=O
 C1 #5       CR     C2 #6       CR     C3 #7       C=OS   C4 #8       CR  
 C5 #9       C=ON   C6 #10      CB     C7 #11      CB     C8 #12      CB  
 C9 #13      CB     C10 #14     CB     C11 #15     CB     H1 #16      HNCO
 H2 #17      HC     H3 #18      HC     H4 #19      HC     H5 #20      HC  
 H6 #21      HC     H7 #22      HC     H8 #23      HC     H9 #24      HC  
 H10 #25     HC     H11 #26     HC     H12 #27     HC     H13 #28     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 S1 #1     -0.371    O1 #2     -0.570    O2 #3     -0.570    N1 #4     -0.730
 C1 #5      0.000    C2 #6      0.230    C3 #7      0.650    C4 #8      0.361
 C5 #9      0.544    C6 #10     0.086    C7 #11    -0.150    C8 #12    -0.150
 C9 #13    -0.150    C10 #14   -0.150    C11 #15   -0.150    H1 #16     0.370
 H2 #17     0.000    H3 #18     0.000    H4 #19     0.000    H5 #20     0.000
 H6 #21     0.000    H7 #22     0.000    H8 #23     0.000    H9 #24     0.150
 H10 #25    0.150    H11 #26    0.150    H12 #27    0.150    H13 #28    0.150
 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      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    H1 #16     0.000
 H2 #17     0.000    H3 #18     0.000    H4 #19     0.000    H5 #20     0.000
 H6 #21     0.000    H7 #22     0.000    H8 #23     0.000    H9 #24     0.000
 H10 #25    0.000    H11 #26    0.000    H12 #27    0.000    H13 #28    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     32.01892
 
 Bond Stretching          2.42031
 Angle Bending            5.77963
 Out-of-Plane Bending    -0.40473
 Stretch-Bend             0.53743
 Bond Torsion
     Rotatable Bonds      0.61705
     Ring Bonds           0.04834
     Total Torsion        0.66539
 Nonbonded
     vdW Repulsion       51.02422
     vdW Attraction     -27.39090
     Net vdW             23.63333
 Electrostatic           -0.61244
 
     RMS gradient =  1.32E-02 Kcal/A
 OPTIMOL>  # anal
 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      C2 #6         15    1     0      1.817    1.805    0.012     0.029     2.893
 S1 #1      C3 #7         15    3     0      1.769    1.748    0.021     0.111     3.536
 O1 #2      C3 #7          7    3     0      1.227    1.222    0.005     0.025    12.950
 O2 #3      C5 #9          7    3     0      1.225    1.222    0.003     0.011    12.950
 N1 #4      C4 #8         10    1     0      1.456    1.436    0.020     0.128     4.664
 N1 #4      C5 #9         10    3     0      1.381    1.369    0.012     0.056     5.829
 N1 #4      H1 #16        10   28     0      1.012    1.015   -0.003     0.004     6.663
 C1 #5      C2 #6          1    1     0      1.519    1.508    0.011     0.038     4.258
 C1 #5      H2 #17         1    5     0      1.095    1.093    0.002     0.002     4.766
 C1 #5      H3 #18         1    5     0      1.095    1.093    0.002     0.001     4.766
 C1 #5      H4 #19         1    5     0      1.095    1.093    0.002     0.002     4.766
 C2 #6      H5 #20         1    5     0      1.094    1.093    0.001     0.001     4.766
 C2 #6      H6 #21         1    5     0      1.095    1.093    0.002     0.001     4.766
 C3 #7      C4 #8          3    1     0      1.531    1.492    0.039     0.426     4.190
 C4 #8      H7 #22         1    5     0      1.095    1.093    0.002     0.002     4.766
 C4 #8      H8 #23         1    5     0      1.095    1.093    0.002     0.001     4.766
 C5 #9      C6 #10         3   37     1      1.489    1.457    0.032     0.302     4.488
 C6 #10     C7 #11        37   37     0      1.401    1.374    0.027     0.278     5.573
 C6 #10     C11 #15       37   37     0      1.400    1.374    0.026     0.266     5.573
 C7 #11     C8 #12        37   37     0      1.397    1.374    0.023     0.203     5.573
 C7 #11     H9 #24        37    5     0      1.086    1.084    0.002     0.002     5.306
 C8 #12     C9 #13        37   37     0      1.395    1.374    0.021     0.170     5.573
 C8 #12     H10 #25       37    5     0      1.087    1.084    0.003     0.004     5.306
 C9 #13     C10 #14       37   37     0      1.394    1.374    0.020     0.160     5.573
 C9 #13     H11 #26       37    5     0      1.088    1.084    0.004     0.005     5.306
 C10 #14    C11 #15       37   37     0      1.396    1.374    0.022     0.181     5.573
 C10 #14    H12 #27       37    5     0      1.087    1.084    0.003     0.004     5.306
 C11 #15    H13 #28       37    5     0      1.088    1.084    0.004     0.007     5.306

      TOTAL BOND STRAIN ENERGY =     2.4203


 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   S1 #1      C3     1   15    3    0      98.827     97.326      1.501      0.065      1.325
 C4   N1 #4      C5     1   10    3    0     119.640    119.600      0.040      0.000      0.821
 C4   N1 #4      H1     1   10   28    0     117.145    120.066     -2.921      0.105      0.552
 C5   N1 #4      H1     3   10   28    0     117.811    120.277     -2.466      0.078      0.575
 C2   C1 #5      H2     1    1    5    0     111.528    110.549      0.979      0.013      0.636
 C2   C1 #5      H3     1    1    5    0     111.858    110.549      1.309      0.024      0.636
 C2   C1 #5      H4     1    1    5    0     109.783    110.549     -0.766      0.008      0.636
 H2   C1 #5      H3     5    1    5    0     108.522    108.836     -0.314      0.001      0.516
 H2   C1 #5      H4     5    1    5    0     107.563    108.836     -1.273      0.018      0.516
 H3   C1 #5      H4     5    1    5    0     107.408    108.836     -1.428      0.023      0.516
 S1   C2 #6      C1    15    1    1    0     111.502    107.397      4.105      0.267      0.743
 S1   C2 #6      H5    15    1    5    0     110.405    109.609      0.796      0.008      0.576
 S1   C2 #6      H6    15    1    5    0     107.598    109.609     -2.011      0.052      0.576
 C1   C2 #6      H5     1    1    5    0     110.782    110.549      0.233      0.001      0.636
 C1   C2 #6      H6     1    1    5    0     109.209    110.549     -1.340      0.025      0.636
 H5   C2 #6      H6     5    1    5    0     107.188    108.836     -1.648      0.031      0.516
 S1   C3 #7      O1    15    3    7    0     120.410    123.313     -2.903      0.208      1.101
 S1   C3 #7      C4    15    3    1    0     116.745    113.612      3.133      0.216      1.024
 O1   C3 #7      C4     7    3    1    0     122.560    124.410     -1.850      0.071      0.938
 N1   C4 #8      C3    10    1    3    0     116.672    102.655     14.017      2.464      0.634
 N1   C4 #8      H7    10    1    5    0     109.165    107.646      1.519      0.037      0.740
 N1   C4 #8      H8    10    1    5    0     106.523    107.646     -1.123      0.021      0.740
 C3   C4 #8      H7     3    1    5    0     107.981    108.385     -0.404      0.002      0.650
 C3   C4 #8      H8     3    1    5    0     107.472    108.385     -0.913      0.012      0.650
 H7   C4 #8      H8     5    1    5    0     108.806    108.836     -0.030      0.000      0.516
 O2   C5 #9      N1     7    3   10    0     122.852    127.152     -4.300      0.379      0.907
 O2   C5 #9      C6     7    3   37    1     120.634    119.968      0.666      0.007      0.734
 N1   C5 #9      C6    10    3   37    1     116.448    112.495      3.953      0.367      1.101
 C5   C6 #10     C7     3   37   37    1     121.980    114.475      7.505      0.934      0.798
 C5   C6 #10     C11    3   37   37    1     118.365    114.475      3.890      0.258      0.798
 C7   C6 #10     C11   37   37   37    0     119.648    119.977     -0.329      0.002      0.669
 C6   C7 #11     C8    37   37   37    0     119.957    119.977     -0.020      0.000      0.669
 C6   C7 #11     H9    37   37    5    0     121.198    120.571      0.627      0.005      0.563
 C8   C7 #11     H9    37   37    5    0     118.823    120.571     -1.748      0.038      0.563
 C7   C8 #12     C9    37   37   37    0     120.113    119.977      0.136      0.000      0.669
 C7   C8 #12     H10   37   37    5    0     120.042    120.571     -0.529      0.003      0.563
 C9   C8 #12     H10   37   37    5    0     119.843    120.571     -0.728      0.007      0.563
 C8   C9 #13     C10   37   37   37    0     120.111    119.977      0.134      0.000      0.669
 C8   C9 #13     H11   37   37    5    0     119.987    120.571     -0.584      0.004      0.563
 C10  C9 #13     H11   37   37    5    0     119.899    120.571     -0.672      0.006      0.563
 C9   C10 #14    C11   37   37   37    0     119.972    119.977     -0.005      0.000      0.669
 C9   C10 #14    H12   37   37    5    0     120.099    120.571     -0.472      0.003      0.563
 C11  C10 #14    H12   37   37    5    0     119.928    120.571     -0.643      0.005      0.563
 C6   C11 #15    C10   37   37   37    0     120.187    119.977      0.210      0.001      0.669
 C6   C11 #15    H13   37   37    5    0     120.171    120.571     -0.400      0.002      0.563
 C10  C11 #15    H13   37   37    5    0     119.641    120.571     -0.930      0.011      0.563

     TOTAL ANGLE STRAIN ENERGY =     5.7796


 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   S1 #1      C3     1   15    3    0      98.827      1.501      0.012      0.014      0.300
 C3   S1 #1      C2     3   15    1    0      98.827      1.501      0.021      0.024      0.300
 C4   N1 #4      C5     1   10    3    0     119.640      0.040      0.020      0.000     -0.021
 C5   N1 #4      C4     3   10    1    0     119.640      0.040      0.012      0.000      0.340
 C4   N1 #4      H1     1   10   28    0     117.145     -2.921      0.020     -0.023      0.155
 H1   N1 #4      C4    28   10    1    0     117.145     -2.921     -0.003     -0.001     -0.051
 C5   N1 #4      H1     3   10   28    0     117.811     -2.466      0.012     -0.010      0.137
 H1   N1 #4      C5    28   10    3    0     117.811     -2.466     -0.003      0.001      0.066
 C2   C1 #5      H2     1    1    5    0     111.528      0.979      0.011      0.006      0.227
 H2   C1 #5      C2     5    1    1    0     111.528      0.979      0.002      0.000      0.070
 C2   C1 #5      H3     1    1    5    0     111.858      1.309      0.011      0.008      0.227
 H3   C1 #5      C2     5    1    1    0     111.858      1.309      0.002      0.000      0.070
 C2   C1 #5      H4     1    1    5    0     109.783     -0.766      0.011     -0.005      0.227
 H4   C1 #5      C2     5    1    1    0     109.783     -0.766      0.002      0.000      0.070
 H2   C1 #5      H3     5    1    5    0     108.522     -0.314      0.002      0.000      0.115
 H3   C1 #5      H2     5    1    5    0     108.522     -0.314      0.002      0.000      0.115
 H2   C1 #5      H4     5    1    5    0     107.563     -1.273      0.002     -0.001      0.115
 H4   C1 #5      H2     5    1    5    0     107.563     -1.273      0.002     -0.001      0.115
 H3   C1 #5      H4     5    1    5    0     107.408     -1.428      0.002     -0.001      0.115
 H4   C1 #5      H3     5    1    5    0     107.408     -1.428      0.002     -0.001      0.115
 S1   C2 #6      C1    15    1    1    0     111.502      4.105      0.012      0.027      0.217
 C1   C2 #6      S1     1    1   15    0     111.502      4.105      0.011      0.016      0.139
 S1   C2 #6      H5    15    1    5    0     110.405      0.796      0.012      0.006      0.255
 H5   C2 #6      S1     5    1   15    0     110.405      0.796      0.001      0.000      0.018
 S1   C2 #6      H6    15    1    5    0     107.598     -2.011      0.012     -0.015      0.255
 H6   C2 #6      S1     5    1   15    0     107.598     -2.011      0.002      0.000      0.018
 C1   C2 #6      H5     1    1    5    0     110.782      0.233      0.011      0.001      0.227
 H5   C2 #6      C1     5    1    1    0     110.782      0.233      0.001      0.000      0.070
 C1   C2 #6      H6     1    1    5    0     109.209     -1.340      0.011     -0.009      0.227
 H6   C2 #6      C1     5    1    1    0     109.209     -1.340      0.002      0.000      0.070
 H5   C2 #6      H6     5    1    5    0     107.188     -1.648      0.001     -0.001      0.115
 H6   C2 #6      H5     5    1    5    0     107.188     -1.648      0.002     -0.001      0.115
 S1   C3 #7      O1    15    3    7    0     120.410     -2.903      0.021     -0.078      0.500
 O1   C3 #7      S1     7    3   15    0     120.410     -2.903      0.005     -0.011      0.300
 S1   C3 #7      C4    15    3    1    0     116.745      3.133      0.021      0.084      0.500
 C4   C3 #7      S1     1    3   15    0     116.745      3.133      0.039      0.092      0.300
 O1   C3 #7      C4     7    3    1    0     122.560     -1.850      0.005     -0.021      0.856
 C4   C3 #7      O1     1    3    7    0     122.560     -1.850      0.039     -0.028      0.154
 N1   C4 #8      C3    10    1    3    0     116.672     14.017      0.020      0.137      0.195
 C3   C4 #8      N1     3    1   10    0     116.672     14.017      0.039      0.052      0.038
 N1   C4 #8      H7    10    1    5    0     109.165      1.519      0.020      0.020      0.261
 H7   C4 #8      N1     5    1   10    0     109.165      1.519      0.002      0.000      0.043
 N1   C4 #8      H8    10    1    5    0     106.523     -1.123      0.020     -0.015      0.261
 H8   C4 #8      N1     5    1   10    0     106.523     -1.123      0.002      0.000      0.043
 C3   C4 #8      H7     3    1    5    0     107.981     -0.404      0.039     -0.006      0.157
 H7   C4 #8      C3     5    1    3    0     107.981     -0.404      0.002      0.000      0.115
 C3   C4 #8      H8     3    1    5    0     107.472     -0.913      0.039     -0.014      0.157
 H8   C4 #8      C3     5    1    3    0     107.472     -0.913      0.002      0.000      0.115
 H7   C4 #8      H8     5    1    5    0     108.806     -0.030      0.002      0.000      0.115
 H8   C4 #8      H7     5    1    5    0     108.806     -0.030      0.002      0.000      0.115
 O2   C5 #9      N1     7    3   10    0     122.852     -4.300      0.003     -0.029      0.771
 N1   C5 #9      O2    10    3    7    0     122.852     -4.300      0.012     -0.045      0.353
 O2   C5 #9      C6     7    3   37    2     120.634      0.666      0.003      0.004      0.707
 C6   C5 #9      O2    37    3    7    2     120.634      0.666      0.032      0.000      0.007
 N1   C5 #9      C6    10    3   37    2     116.448      3.953      0.012      0.035      0.300
 C6   C5 #9      N1    37    3   10    2     116.448      3.953      0.032      0.094      0.300
 C5   C6 #10     C7     3   37   37    1     121.980      7.505      0.032      0.106      0.179
 C7   C6 #10     C5    37   37    3    1     121.980      7.505      0.027      0.111      0.217
 C5   C6 #10     C11    3   37   37    1     118.365      3.890      0.032      0.055      0.179
 C11  C6 #10     C5    37   37    3    1     118.365      3.890      0.026      0.056      0.217
 C7   C6 #10     C11   37   37   37    0     119.648     -0.329      0.027      0.009     -0.411
 C11  C6 #10     C7    37   37   37    0     119.648     -0.329      0.026      0.009     -0.411
 C6   C7 #11     C8    37   37   37    0     119.957     -0.020      0.027      0.001     -0.411
 C8   C7 #11     C6    37   37   37    0     119.957     -0.020      0.023      0.000     -0.411
 C6   C7 #11     H9    37   37    5    0     121.198      0.627      0.027      0.011      0.250
 H9   C7 #11     C6     5   37   37    0     121.198      0.627      0.002      0.001      0.279
 C8   C7 #11     H9    37   37    5    0     118.823     -1.748      0.023     -0.025      0.250
 H9   C7 #11     C8     5   37   37    0     118.823     -1.748      0.002     -0.003      0.279
 C7   C8 #12     C9    37   37   37    0     120.113      0.136      0.023     -0.003     -0.411
 C9   C8 #12     C7    37   37   37    0     120.113      0.136      0.021     -0.003     -0.411
 C7   C8 #12     H10   37   37    5    0     120.042     -0.529      0.023     -0.008      0.250
 H10  C8 #12     C7     5   37   37    0     120.042     -0.529      0.003     -0.001      0.279
 C9   C8 #12     H10   37   37    5    0     119.843     -0.728      0.021     -0.010      0.250
 H10  C8 #12     C9     5   37   37    0     119.843     -0.728      0.003     -0.002      0.279
 C8   C9 #13     C10   37   37   37    0     120.111      0.134      0.021     -0.003     -0.411
 C10  C9 #13     C8    37   37   37    0     120.111      0.134      0.020     -0.003     -0.411
 C8   C9 #13     H11   37   37    5    0     119.987     -0.584      0.021     -0.008      0.250
 H11  C9 #13     C8     5   37   37    0     119.987     -0.584      0.004     -0.001      0.279
 C10  C9 #13     H11   37   37    5    0     119.899     -0.672      0.020     -0.009      0.250
 H11  C9 #13     C10    5   37   37    0     119.899     -0.672      0.004     -0.002      0.279
 C9   C10 #14    C11   37   37   37    0     119.972     -0.005      0.020      0.000     -0.411
 C11  C10 #14    C9    37   37   37    0     119.972     -0.005      0.022      0.000     -0.411
 C9   C10 #14    H12   37   37    5    0     120.099     -0.472      0.020     -0.006      0.250
 H12  C10 #14    C9     5   37   37    0     120.099     -0.472      0.003     -0.001      0.279
 C11  C10 #14    H12   37   37    5    0     119.928     -0.643      0.022     -0.009      0.250
 H12  C10 #14    C11    5   37   37    0     119.928     -0.643      0.003     -0.001      0.279
 C6   C11 #15    C10   37   37   37    0     120.187      0.210      0.026     -0.006     -0.411
 C10  C11 #15    C6    37   37   37    0     120.187      0.210      0.022     -0.005     -0.411
 C6   C11 #15    H13   37   37    5    0     120.171     -0.400      0.026     -0.007      0.250
 H13  C11 #15    C6     5   37   37    0     120.171     -0.400      0.004     -0.001      0.279
 C10  C11 #15    H13   37   37    5    0     119.641     -0.930      0.022     -0.013      0.250
 H13  C11 #15    C10    5   37   37    0     119.641     -0.930      0.004     -0.003      0.279

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.5374


 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   N1   C5   H1 #16         1 10  3 28       -23.390      -0.240     -0.020
 C4   N1   H1   C5 #9          1 10 28  3        22.815      -0.228     -0.020
 C5   N1   H1   C4 #8          3 10 28  1       -22.961      -0.231     -0.020
 S1   C3   O1   C4 #8         15  3  7  1         5.331       0.081      0.130
 S1   C3   C4   O1 #2         15  3  1  7        -5.148       0.076      0.130
 O1   C3   C4   S1 #1          7  3  1 15         5.455       0.085      0.130
 O2   C5   N1   C6 #10         7  3 10 37         2.617       0.017      0.116
 O2   C5   C6   N1 #4          7  3 37 10        -2.555       0.017      0.116
 N1   C5   C6   O2 #3         10  3 37  7         2.455       0.015      0.116
 C5   C6   C7   C11 #15        3 37 37 37        -0.850       0.000      0.027
 C5   C6   C11  C7 #11         3 37 37 37         0.819       0.000      0.027
 C7   C6   C11  C5 #9         37 37 37  3        -0.829       0.000      0.027
 C6   C7   C8   H9 #24        37 37 37  5         1.447       0.001      0.015
 C6   C7   H9   C8 #12        37 37  5 37        -1.466       0.001      0.015
 C8   C7   H9   C6 #10        37 37  5 37         1.431       0.001      0.015
 C7   C8   C9   H10 #25       37 37 37  5         0.517       0.000      0.015
 C7   C8   H10  C9 #13        37 37  5 37        -0.517       0.000      0.015
 C9   C8   H10  C7 #11        37 37  5 37         0.516       0.000      0.015
 C8   C9   C10  H11 #26       37 37 37  5         0.506       0.000      0.015
 C8   C9   H11  C10 #14       37 37  5 37        -0.506       0.000      0.015
 C10  C9   H11  C8 #12        37 37  5 37         0.505       0.000      0.015
 C9   C10  C11  H12 #27       37 37 37  5         0.211       0.000      0.015
 C9   C10  H12  C11 #15       37 37  5 37        -0.211       0.000      0.015
 C11  C10  H12  C9 #13        37 37  5 37         0.211       0.000      0.015
 C6   C11  C10  H13 #28       37 37 37  5         0.109       0.000      0.015
 C6   C11  H13  C10 #14       37 37  5 37        -0.109       0.000      0.015
 C10  C11  H13  C6 #10        37 37  5 37         0.108       0.000      0.015

     TOTAL OUT-OF-PLANE STRAIN ENERGY =    -0.4047


 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   C2 #6      C1 #5      H2       15   1   1   5     0     -57.872     0.414   1.142  -0.644   0.367
 S1   C2 #6      C1 #5      H3       15   1   1   5     0      63.876     0.307   1.142  -0.644   0.367
 S1   C2 #6      C1 #5      H4       15   1   1   5     0    -176.990     0.001   1.142  -0.644   0.367
 S1   C3 #7      C4 #8      N1       15   3   1  10     0     -16.311     0.280   0.000   0.400   0.300
 S1   C3 #7      C4 #8      H7       15   3   1   5     0    -139.628     0.395   0.000   0.400   0.300
 S1   C3 #7      C4 #8      H8       15   3   1   5     0     103.147     0.625   0.000   0.400   0.300
 O1   C3 #7      S1 #1      C2        7   3  15   1     0     -46.116     0.739   0.000   1.423   0.000
 O1   C3 #7      C4 #8      N1        7   3   1  10     0     169.800     0.239   0.338   2.772   2.145
 O1   C3 #7      C4 #8      H7        7   3   1   5     0      46.483    -0.147   0.659  -1.407   0.308
 O1   C3 #7      C4 #8      H8        7   3   1   5     0     -70.742    -0.792   0.659  -1.407   0.308
 O2   C5 #9      N1 #4      C4        7   3  10   1     0      -4.899    -0.417  -0.319   6.294  -0.147
 O2   C5 #9      N1 #4      H1        7   3  10  28     0    -158.230     0.603   1.435   4.975  -0.454
 O2   C5 #9      C6 #10     C7        7   3  37  37     1    -155.157     0.398   0.000   2.256   0.000
 O2   C5 #9      C6 #10     C11       7   3  37  37     1      23.877     0.370   0.000   2.256   0.000
 N1   C5 #9      C6 #10     C7       10   3  37  37     1      27.696     0.540   0.000   2.500   0.000
 N1   C5 #9      C6 #10     C11      10   3  37  37     1    -153.269     0.506   0.000   2.500   0.000
 C1   C2 #6      S1 #1      C3        1   1  15   3     0     -71.428     0.035   0.000   0.000   0.400
 C2   S1 #1      C3 #7      C4        1  15   3   1     0     139.855     0.591   0.000   1.423   0.000
 C3   S1 #1      C2 #6      H5        3  15   1   5     0      52.175     0.017   0.000   0.000   0.400
 C3   S1 #1      C2 #6      H6        3  15   1   5     0     168.840     0.033   0.000   0.000   0.400
 C3   C4 #8      N1 #4      C5        3   1  10   3     0     -83.621    -0.273   3.100  -2.529   1.494
 C3   C4 #8      N1 #4      H1        3   1  10  28     0      69.883     0.326   0.079   0.280   0.402
 C4   N1 #4      C5 #9      C6        1  10   3  37     2     172.178     0.111   0.000   6.000   0.000
 C5   N1 #4      C4 #8      H7        3  10   1   5     0      39.084    -1.317  -2.099   1.363   0.021
 C5   N1 #4      C4 #8      H8        3  10   1   5     0     156.412     0.138  -2.099   1.363   0.021
 C5   C6 #10     C7 #11     C8        3  37  37  37     0    -179.891     0.000   0.000   7.000   0.000
 C5   C6 #10     C7 #11     H9        3  37  37   5     0       1.801     0.007   0.000   7.000   0.000
 C5   C6 #10     C11 #15    C10       3  37  37  37     0     179.805     0.000   0.000   7.000   0.000
 C5   C6 #10     C11 #15    H13       3  37  37   5     0      -0.069     0.000   0.000   7.000   0.000
 C6   C5 #9      N1 #4      H1       37   3  10  28     2      18.847     0.626   0.000   6.000   0.000
 C6   C7 #11     C8 #12     C9       37  37  37  37     0      -0.326     0.000   0.000   7.000   0.000
 C6   C7 #11     C8 #12     H10      37  37  37   5     0    -179.729     0.000   0.000   7.000   0.000
 C6   C11 #15    C10 #14    C9       37  37  37  37     0       0.423     0.000   0.000   7.000   0.000
 C6   C11 #15    C10 #14    H12      37  37  37   5     0    -179.820     0.000   0.000   7.000   0.000
 C7   C6 #10     C11 #15    C10      37  37  37  37     0      -1.137     0.003   0.000   7.000   0.000
 C7   C6 #10     C11 #15    H13      37  37  37   5     0     178.988     0.002   0.000   7.000   0.000
 C7   C8 #12     C9 #13     C10      37  37  37  37     0      -0.393     0.000   0.000   7.000   0.000
 C7   C8 #12     C9 #13     H11      37  37  37   5     0    -179.809     0.000   0.000   7.000   0.000
 C8   C7 #11     C6 #10     C11      37  37  37  37     0       1.087     0.003   0.000   7.000   0.000
 C8   C9 #13     C10 #14    C11      37  37  37  37     0       0.345     0.000   0.000   7.000   0.000
 C8   C9 #13     C10 #14    H12      37  37  37   5     0    -179.411     0.001   0.000   7.000   0.000
 C9   C8 #12     C7 #11     H9       37  37  37   5     0     178.022     0.008   0.000   7.000   0.000
 C9   C10 #14    C11 #15    H13      37  37  37   5     0    -179.702     0.000   0.000   7.000   0.000
 C10  C9 #13     C8 #12     H10      37  37  37   5     0     179.010     0.002   0.000   7.000   0.000
 C11  C6 #10     C7 #11     H9       37  37  37   5     0    -177.221     0.016   0.000   7.000   0.000
 C11  C10 #14    C9 #13     H11      37  37  37   5     0     179.761     0.000   0.000   7.000   0.000
 H1   N1 #4      C4 #8      H7       28  10   1   5     0    -167.412     0.021  -0.616   0.000   0.274
 H1   N1 #4      C4 #8      H8       28  10   1   5     0     -50.084    -0.488  -0.616   0.000   0.274
 H2   C1 #5      C2 #6      H5        5   1   1   5     0     178.739     0.000   0.284  -1.386   0.314
 H2   C1 #5      C2 #6      H6        5   1   1   5     0      60.903    -0.847   0.284  -1.386   0.314
 H3   C1 #5      C2 #6      H5        5   1   1   5     0     -59.513    -0.815   0.284  -1.386   0.314
 H3   C1 #5      C2 #6      H6        5   1   1   5     0    -177.349    -0.001   0.284  -1.386   0.314
 H4   C1 #5      C2 #6      H5        5   1   1   5     0      59.620    -0.818   0.284  -1.386   0.314
 H4   C1 #5      C2 #6      H6        5   1   1   5     0     -58.215    -0.784   0.284  -1.386   0.314
 H9   C7 #11     C8 #12     H10       5  37  37   5     0      -1.381     0.004   0.000   7.000   0.000
 H10  C8 #12     C9 #13     H11       5  37  37   5     0      -0.405     0.000   0.000   7.000   0.000
 H11  C9 #13     C10 #14    H12       5  37  37   5     0       0.005     0.000   0.000   7.000   0.000
 H12  C10 #14    C11 #15    H13       5  37  37   5     0       0.055     0.000   0.000   7.000   0.000

   TOTAL TORSION STRAIN ENERGY =     0.6654


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

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    23.638    23.633    51.024   -27.391    -0.612     0.617

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 O2 #3      S1 #1       3.969   -0.112    0.141   -0.253   17.473  4.040  0.113 
 N1 #4      S1 #1       3.021    3.046    5.110   -2.064   21.964  4.162  0.130 
 N1 #4      O1 #2       3.675   -0.070    0.081   -0.151   27.825  3.717  0.070 
 C1 #5      O1 #2       3.547   -0.057    0.133   -0.190    0.000  3.747  0.067 
 C1 #5      O2 #3       3.738   -0.067    0.069   -0.135    0.000  3.747  0.067 
 C1 #5      N1 #4       4.421   -0.049    0.014   -0.063    0.000  3.914  0.070 
 C2 #6      O1 #2       2.972    0.456    1.054   -0.598  -10.803  3.747  0.067 
 C2 #6      N1 #4       4.404   -0.049    0.015   -0.064  -12.520  3.914  0.070 
 C3 #7      O2 #3       3.431   -0.028    0.218   -0.245  -35.349  3.776  0.066 
 C3 #7      C1 #5       3.237    0.272    0.775   -0.503    0.000  3.961  0.068 
 C4 #8      O2 #3       2.777    1.206    2.130   -0.924  -18.131  3.747  0.067 
 C4 #8      C1 #5       4.223   -0.058    0.027   -0.086    0.000  3.938  0.068 
 C4 #8      C2 #6       4.042   -0.066    0.048   -0.114    5.055  3.938  0.068 
 C5 #9      S1 #1       3.595    0.159    0.869   -0.710  -18.381  4.198  0.129 
 C5 #9      C1 #5       4.134   -0.063    0.039   -0.102    0.000  3.961  0.068 
 C5 #9      C2 #6       4.565   -0.043    0.011   -0.053    9.000  3.961  0.068 
 C5 #9      C3 #7       3.307    0.196    0.651   -0.455   26.227  3.984  0.068 
 C6 #10     S1 #1       4.395   -0.130    0.097   -0.227   -2.389  4.286  0.134 
 C6 #10     C3 #7       4.565   -0.049    0.016   -0.066    4.032  4.095  0.067 
 C6 #10     C4 #8       3.789   -0.048    0.166   -0.214    2.019  4.075  0.067 
 C7 #11     S1 #1       5.038   -0.076    0.016   -0.092    3.632  4.286  0.134 
 C7 #11     O2 #3       3.599   -0.036    0.176   -0.211    5.836  3.916  0.061 
 C7 #11     N1 #4       2.904    1.859    3.033   -1.174    9.232  4.055  0.068 
 C7 #11     C4 #8       4.358   -0.058    0.028   -0.086   -4.081  4.075  0.067 
 C8 #12     N1 #4       4.280   -0.061    0.034   -0.095    8.398  4.055  0.068 
 C8 #12     C5 #9       3.801   -0.047    0.171   -0.218   -5.275  4.095  0.067 
 C9 #13     C5 #9       4.285   -0.062    0.037   -0.100   -6.249  4.095  0.067 
 C9 #13     C6 #10      2.797    3.936    5.780   -1.845   -1.131  4.193  0.068 
 C10 #14    O2 #3       4.207   -0.052    0.024   -0.076    6.669  3.916  0.061 
 C10 #14    C5 #9       3.772   -0.041    0.188   -0.229   -5.316  4.095  0.067 
 C10 #14    C7 #11      2.795    3.951    5.800   -1.849    1.969  4.193  0.068 
 C11 #15    S1 #1       5.045   -0.076    0.016   -0.091    3.627  4.286  0.134 
 C11 #15    O2 #3       2.824    1.542    2.550   -1.008    7.410  3.916  0.061 
 C11 #15    N1 #4       3.665   -0.023    0.240   -0.262    7.341  4.055  0.068 
 C11 #15    C8 #12      2.792    4.005    5.871   -1.866    1.972  4.193  0.068 
 H1 #16     S1 #1       2.958   -0.027    0.014   -0.041  -15.153  2.793  0.030 
 H1 #16     C3 #7       2.936   -0.001    0.139   -0.140   20.058  3.299  0.033 
 H1 #16     C6 #10      2.579    0.426    0.803   -0.378    3.022  3.403  0.031 
 H1 #16     C7 #11      2.637    0.310    0.637   -0.327   -6.859  3.403  0.031 
 H2 #17     S1 #1       2.959    0.656    1.213   -0.558    0.000  3.929  0.044 
 H2 #17     O2 #3       3.434   -0.034    0.020   -0.054    0.000  3.280  0.036 
 H2 #17     C3 #7       3.692   -0.027    0.022   -0.049    0.000  3.633  0.027 
 H2 #17     C5 #9       3.718   -0.027    0.020   -0.047    0.000  3.633  0.027 
 H2 #17     C11 #15     3.999   -0.022    0.012   -0.035    0.000  3.793  0.025 
 H3 #18     S1 #1       3.017    0.503    0.996   -0.493    0.000  3.929  0.044 
 H3 #18     O1 #2       3.074   -0.028    0.082   -0.111    0.000  3.280  0.036 
 H3 #18     O2 #3       3.100   -0.031    0.074   -0.105    0.000  3.280  0.036 
 H3 #18     C3 #7       2.859    0.215    0.475   -0.260    0.000  3.633  0.027 
 H3 #18     C4 #8       3.667   -0.028    0.022   -0.050    0.000  3.599  0.028 
 H3 #18     C5 #9       3.722   -0.027    0.020   -0.047    0.000  3.633  0.027 
 H4 #19     S1 #1       3.732   -0.039    0.085   -0.124    0.000  3.929  0.044 
 H5 #20     O1 #2       2.607    0.240    0.561   -0.321    0.000  3.280  0.036 
 H5 #20     C3 #7       2.830    0.251    0.528   -0.277    0.000  3.633  0.027 
 H5 #20     H2 #17      3.083   -0.020    0.013   -0.034    0.000  2.970  0.022 
 H5 #20     H3 #18      2.527    0.033    0.156   -0.123    0.000  2.970  0.022 
 H5 #20     H4 #19      2.496    0.046    0.179   -0.133    0.000  2.970  0.022 
 H6 #21     C3 #7       3.685   -0.027    0.023   -0.050    0.000  3.633  0.027 
 H6 #21     H2 #17      2.507    0.041    0.171   -0.130    0.000  2.970  0.022 
 H6 #21     H3 #18      3.071   -0.021    0.014   -0.035    0.000  2.970  0.022 
 H6 #21     H4 #19      2.464    0.063    0.208   -0.145    0.000  2.970  0.022 
 H7 #22     S1 #1       3.632   -0.029    0.119   -0.149    0.000  3.929  0.044 
 H7 #22     O1 #2       2.659    0.170    0.452   -0.283    0.000  3.280  0.036 
 H7 #22     O2 #3       2.502    0.448    0.865   -0.418    0.000  3.280  0.036 
 H7 #22     C5 #9       2.612    0.719    1.182   -0.463    0.000  3.633  0.027 
 H8 #23     S1 #1       3.375    0.049    0.288   -0.239    0.000  3.929  0.044 
 H8 #23     O1 #2       2.793    0.054    0.260   -0.206    0.000  3.280  0.036 
 H8 #23     C5 #9       3.295   -0.011    0.093   -0.104    0.000  3.633  0.027 
 H8 #23     H1 #16      2.381    0.030    0.149   -0.119    0.000  2.792  0.021 
 H9 #24     N1 #4       2.654    0.506    0.906   -0.400  -13.449  3.563  0.030 
 H9 #24     C5 #9       2.772    0.339    0.655   -0.316    7.198  3.633  0.027 
 H9 #24     C9 #13      3.395   -0.003    0.098   -0.101   -1.627  3.793  0.025 
 H9 #24     C10 #14     3.881   -0.024    0.018   -0.042   -1.901  3.793  0.025 
 H9 #24     C11 #15     3.415   -0.006    0.091   -0.097   -1.617  3.793  0.025 
 H9 #24     H1 #16      2.241    0.118    0.294   -0.176    8.043  2.792  0.021 
 H10 #25    C6 #10      3.409   -0.006    0.093   -0.099    0.931  3.793  0.025 
 H10 #25    C10 #14     3.401   -0.004    0.096   -0.100   -1.624  3.793  0.025 
 H10 #25    C11 #15     3.879   -0.024    0.018   -0.042   -1.902  3.793  0.025 
 H10 #25    H9 #24      2.465    0.062    0.207   -0.145    2.228  2.970  0.022 
 H11 #26    C6 #10      3.884   -0.024    0.018   -0.042    1.091  3.793  0.025 
 H11 #26    C7 #11      3.405   -0.005    0.094   -0.099   -1.622  3.793  0.025 
 H11 #26    C11 #15     3.401   -0.004    0.096   -0.100   -1.624  3.793  0.025 
 H11 #26    H10 #25     2.480    0.054    0.194   -0.139    2.215  2.970  0.022 
 H12 #27    C6 #10      3.408   -0.006    0.093   -0.099    0.931  3.793  0.025 
 H12 #27    C7 #11      3.883   -0.024    0.018   -0.042   -1.900  3.793  0.025 
 H12 #27    C8 #12      3.403   -0.005    0.095   -0.100   -1.623  3.793  0.025 
 H12 #27    H11 #26     2.482    0.053    0.192   -0.139    2.213  2.970  0.022 
 H13 #28    O2 #3       2.549    0.342    0.713   -0.371  -10.924  3.280  0.036 
 H13 #28    C5 #9       2.680    0.528    0.921   -0.393    7.441  3.633  0.027 
 H13 #28    C7 #11      3.410   -0.006    0.092   -0.098   -1.619  3.793  0.025 
 H13 #28    C8 #12      3.880   -0.024    0.018   -0.042   -1.901  3.793  0.025 
 H13 #28    C9 #13      3.400   -0.004    0.096   -0.100   -1.624  3.793  0.025 
 H13 #28    H12 #27     2.476    0.056    0.197   -0.141    2.218  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


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

 New Subject Molecule:
                                                                       9832115511

 
 
 New Structure Name/Conformational Index: CITPEA10

 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>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 S1 #1        15    S2 #2        16    O1 #3         7    N1 #4        10
 C1 #5         1    C2 #6         1    C3 #7         3    C4 #8         1
 C5 #9         1    C6 #10        3    C7 #11       37    C8 #12       37
 C9 #13       37    C10 #14      37    C11 #15      37    C12 #16      37
 H1 #17       28    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    H12 #28       5
 H13 #29       5    H14 #30       5    H15 #31       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 S1 #1       S      S2 #2       S=C    O1 #3       O=CN   N1 #4       NC=O
 C1 #5       CR     C2 #6       CR     C3 #7       CSS    C4 #8       CR  
 C5 #9       CR     C6 #10      C=ON   C7 #11      CB     C8 #12      CB  
 C9 #13      CB     C10 #14     CB     C11 #15     CB     C12 #16     CB  
 H1 #17      HNCO   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     H12 #28     HC  
 H13 #29     HC     H14 #30     HC     H15 #31     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 S1 #1     -0.371    S2 #2     -0.380    O1 #3     -0.570    N1 #4     -0.730
 C1 #5      0.000    C2 #6      0.230    C3 #7      0.460    C4 #8      0.361
 C5 #9      0.000    C6 #10     0.544    C7 #11     0.086    C8 #12    -0.150
 C9 #13    -0.150    C10 #14   -0.150    C11 #15   -0.150    C12 #16   -0.150
 H1 #17     0.370    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    0.150    H12 #28    0.150
 H13 #29    0.150    H14 #30    0.150    H15 #31    0.150
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 S1 #1      0.000    S2 #2      0.000    O1 #3      0.000    N1 #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    H10 #26    0.000    H11 #27    0.000    H12 #28    0.000
 H13 #29    0.000    H14 #30    0.000    H15 #31    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     34.82777
 
 Bond Stretching          3.16437
 Angle Bending            5.25079
 Out-of-Plane Bending     0.19944
 Stretch-Bend             0.85127
 Bond Torsion
     Rotatable Bonds      0.78313
     Ring Bonds           0.05674
     Total Torsion        0.83987
 Nonbonded
     vdW Repulsion       62.09417
     vdW Attraction     -34.95710
     Net vdW             27.13707
 Electrostatic           -2.61504
 
     RMS gradient =  1.46E-02 Kcal/A
 OPTIMOL>  # anal
 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      C2 #6         15    1     0      1.819    1.805    0.014     0.042     2.893
 S1 #1      C3 #7         15    3     0      1.776    1.748    0.028     0.191     3.536
 S2 #2      C3 #7         16    3     0      1.684    1.665    0.019     0.116     4.735
 O1 #3      C6 #10         7    3     0      1.226    1.222    0.004     0.011    12.950
 N1 #4      C4 #8         10    1     0      1.462    1.436    0.026     0.216     4.664
 N1 #4      C6 #10        10    3     0      1.378    1.369    0.009     0.030     5.829
 N1 #4      H1 #17        10   28     0      1.010    1.015   -0.005     0.012     6.663
 C1 #5      C2 #6          1    1     0      1.518    1.508    0.010     0.030     4.258
 C1 #5      H2 #18         1    5     0      1.094    1.093    0.001     0.001     4.766
 C1 #5      H3 #19         1    5     0      1.094    1.093    0.001     0.000     4.766
 C1 #5      H4 #20         1    5     0      1.095    1.093    0.002     0.002     4.766
 C2 #6      H5 #21         1    5     0      1.094    1.093    0.001     0.000     4.766
 C2 #6      H6 #22         1    5     0      1.095    1.093    0.002     0.002     4.766
 C3 #7      C4 #8          3    1     0      1.545    1.492    0.053     0.753     4.190
 C4 #8      C5 #9          1    1     0      1.529    1.508    0.021     0.124     4.258
 C4 #8      H7 #23         1    5     0      1.097    1.093    0.004     0.006     4.766
 C5 #9      H8 #24         1    5     0      1.095    1.093    0.002     0.001     4.766
 C5 #9      H9 #25         1    5     0      1.096    1.093    0.003     0.002     4.766
 C5 #9      H10 #26        1    5     0      1.096    1.093    0.003     0.002     4.766
 C6 #10     C7 #11         3   37     1      1.490    1.457    0.033     0.326     4.488
 C7 #11     C8 #12        37   37     0      1.401    1.374    0.027     0.283     5.573
 C7 #11     C12 #16       37   37     0      1.401    1.374    0.027     0.281     5.573
 C8 #12     C9 #13        37   37     0      1.398    1.374    0.024     0.214     5.573
 C8 #12     H11 #27       37    5     0      1.085    1.084    0.001     0.001     5.306
 C9 #13     C10 #14       37   37     0      1.395    1.374    0.021     0.163     5.573
 C9 #13     H12 #28       37    5     0      1.088    1.084    0.004     0.005     5.306
 C10 #14    C11 #15       37   37     0      1.394    1.374    0.020     0.151     5.573
 C10 #14    H13 #29       37    5     0      1.087    1.084    0.003     0.005     5.306
 C11 #15    C12 #16       37   37     0      1.396    1.374    0.022     0.184     5.573
 C11 #15    H14 #30       37    5     0      1.087    1.084    0.003     0.004     5.306
 C12 #16    H15 #31       37    5     0      1.089    1.084    0.005     0.008     5.306

      TOTAL BOND STRAIN ENERGY =     3.1644


 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   S1 #1      C3     1   15    3    0     101.760     97.326      4.434      0.553      1.325
 C4   N1 #4      C6     1   10    3    0     121.545    119.600      1.945      0.067      0.821
 C4   N1 #4      H1     1   10   28    0     117.475    120.066     -2.591      0.083      0.552
 C6   N1 #4      H1     3   10   28    0     120.171    120.277     -0.106      0.000      0.575
 C2   C1 #5      H2     1    1    5    0     111.487    110.549      0.938      0.012      0.636
 C2   C1 #5      H3     1    1    5    0     111.915    110.549      1.366      0.026      0.636
 C2   C1 #5      H4     1    1    5    0     109.729    110.549     -0.820      0.009      0.636
 H2   C1 #5      H3     5    1    5    0     108.805    108.836     -0.031      0.000      0.516
 H2   C1 #5      H4     5    1    5    0     107.431    108.836     -1.405      0.023      0.516
 H3   C1 #5      H4     5    1    5    0     107.285    108.836     -1.551      0.027      0.516
 S1   C2 #6      C1    15    1    1    0     112.430    107.397      5.033      0.398      0.743
 S1   C2 #6      H5    15    1    5    0     110.873    109.609      1.264      0.020      0.576
 S1   C2 #6      H6    15    1    5    0     107.033    109.609     -2.576      0.085      0.576
 C1   C2 #6      H5     1    1    5    0     110.779    110.549      0.230      0.001      0.636
 C1   C2 #6      H6     1    1    5    0     108.838    110.549     -1.711      0.041      0.636
 H5   C2 #6      H6     5    1    5    0     106.628    108.836     -2.208      0.056      0.516
 S1   C3 #7      S2    15    3   16    0     122.881    124.329     -1.448      0.046      0.981
 S1   C3 #7      C4    15    3    1    0     116.044    113.612      2.432      0.130      1.024
 S2   C3 #7      C4    16    3    1    0     120.725    119.986      0.739      0.011      0.949
 N1   C4 #8      C3    10    1    3    0     111.892    102.655      9.237      1.109      0.634
 N1   C4 #8      C5    10    1    1    0     109.727    109.960     -0.233      0.001      1.050
 N1   C4 #8      H7    10    1    5    0     107.809    107.646      0.163      0.000      0.740
 C3   C4 #8      C5     3    1    1    0     110.431    107.517      2.914      0.142      0.777
 C3   C4 #8      H7     3    1    5    0     108.728    108.385      0.343      0.002      0.650
 C5   C4 #8      H7     1    1    5    0     108.140    110.549     -2.409      0.082      0.636
 C4   C5 #9      H8     1    1    5    0     111.294    110.549      0.745      0.008      0.636
 C4   C5 #9      H9     1    1    5    0     111.634    110.549      1.085      0.016      0.636
 C4   C5 #9      H10    1    1    5    0     110.589    110.549      0.040      0.000      0.636
 H8   C5 #9      H9     5    1    5    0     107.657    108.836     -1.179      0.016      0.516
 H8   C5 #9      H10    5    1    5    0     108.071    108.836     -0.765      0.007      0.516
 H9   C5 #9      H10    5    1    5    0     107.425    108.836     -1.411      0.023      0.516
 O1   C6 #10     N1     7    3   10    0     122.870    127.152     -4.282      0.375      0.907
 O1   C6 #10     C7     7    3   37    1     120.185    119.968      0.217      0.001      0.734
 N1   C6 #10     C7    10    3   37    1     116.943    112.495      4.448      0.463      1.101
 C6   C7 #11     C8     3   37   37    1     122.587    114.475      8.112      1.086      0.798
 C6   C7 #11     C12    3   37   37    1     117.949    114.475      3.474      0.206      0.798
 C8   C7 #11     C12   37   37   37    0     119.449    119.977     -0.528      0.004      0.669
 C7   C8 #12     C9    37   37   37    0     120.013    119.977      0.036      0.000      0.669
 C7   C8 #12     H11   37   37    5    0     121.599    120.571      1.028      0.013      0.563
 C9   C8 #12     H11   37   37    5    0     118.360    120.571     -2.211      0.061      0.563
 C8   C9 #13     C10   37   37   37    0     120.174    119.977      0.197      0.001      0.669
 C8   C9 #13     H12   37   37    5    0     120.019    120.571     -0.552      0.004      0.563
 C10  C9 #13     H12   37   37    5    0     119.805    120.571     -0.766      0.007      0.563
 C9   C10 #14    C11   37   37   37    0     120.063    119.977      0.086      0.000      0.669
 C9   C10 #14    H13   37   37    5    0     120.021    120.571     -0.550      0.004      0.563
 C11  C10 #14    H13   37   37    5    0     119.913    120.571     -0.658      0.005      0.563
 C10  C11 #15    C12   37   37   37    0     119.953    119.977     -0.024      0.000      0.669
 C10  C11 #15    H14   37   37    5    0     120.136    120.571     -0.435      0.002      0.563
 C12  C11 #15    H14   37   37    5    0     119.911    120.571     -0.660      0.005      0.563
 C7   C12 #16    C11   37   37   37    0     120.336    119.977      0.359      0.002      0.669
 C7   C12 #16    H15   37   37    5    0     120.112    120.571     -0.459      0.003      0.563
 C11  C12 #16    H15   37   37    5    0     119.551    120.571     -1.020      0.013      0.563

     TOTAL ANGLE STRAIN ENERGY =     5.2508


 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   S1 #1      C3     1   15    3    0     101.760      4.434      0.014      0.048      0.300
 C3   S1 #1      C2     3   15    1    0     101.760      4.434      0.028      0.094      0.300
 C4   N1 #4      C6     1   10    3    0     121.545      1.945      0.026     -0.003     -0.021
 C6   N1 #4      C4     3   10    1    0     121.545      1.945      0.009      0.014      0.340
 C4   N1 #4      H1     1   10   28    0     117.475     -2.591      0.026     -0.026      0.155
 H1   N1 #4      C4    28   10    1    0     117.475     -2.591     -0.005     -0.002     -0.051
 C6   N1 #4      H1     3   10   28    0     120.171     -0.106      0.009      0.000      0.137
 H1   N1 #4      C6    28   10    3    0     120.171     -0.106     -0.005      0.000      0.066
 C2   C1 #5      H2     1    1    5    0     111.487      0.938      0.010      0.005      0.227
 H2   C1 #5      C2     5    1    1    0     111.487      0.938      0.001      0.000      0.070
 C2   C1 #5      H3     1    1    5    0     111.915      1.366      0.010      0.008      0.227
 H3   C1 #5      C2     5    1    1    0     111.915      1.366      0.001      0.000      0.070
 C2   C1 #5      H4     1    1    5    0     109.729     -0.820      0.010     -0.005      0.227
 H4   C1 #5      C2     5    1    1    0     109.729     -0.820      0.002      0.000      0.070
 H2   C1 #5      H3     5    1    5    0     108.805     -0.031      0.001      0.000      0.115
 H3   C1 #5      H2     5    1    5    0     108.805     -0.031      0.001      0.000      0.115
 H2   C1 #5      H4     5    1    5    0     107.431     -1.405      0.001     -0.001      0.115
 H4   C1 #5      H2     5    1    5    0     107.431     -1.405      0.002     -0.001      0.115
 H3   C1 #5      H4     5    1    5    0     107.285     -1.551      0.001      0.000      0.115
 H4   C1 #5      H3     5    1    5    0     107.285     -1.551      0.002     -0.001      0.115
 S1   C2 #6      C1    15    1    1    0     112.430      5.033      0.014      0.039      0.217
 C1   C2 #6      S1     1    1   15    0     112.430      5.033      0.010      0.017      0.139
 S1   C2 #6      H5    15    1    5    0     110.873      1.264      0.014      0.012      0.255
 H5   C2 #6      S1     5    1   15    0     110.873      1.264      0.001      0.000      0.018
 S1   C2 #6      H6    15    1    5    0     107.033     -2.576      0.014     -0.024      0.255
 H6   C2 #6      S1     5    1   15    0     107.033     -2.576      0.002      0.000      0.018
 C1   C2 #6      H5     1    1    5    0     110.779      0.230      0.010      0.001      0.227
 H5   C2 #6      C1     5    1    1    0     110.779      0.230      0.001      0.000      0.070
 C1   C2 #6      H6     1    1    5    0     108.838     -1.711      0.010     -0.010      0.227
 H6   C2 #6      C1     5    1    1    0     108.838     -1.711      0.002     -0.001      0.070
 H5   C2 #6      H6     5    1    5    0     106.628     -2.208      0.001      0.000      0.115
 H6   C2 #6      H5     5    1    5    0     106.628     -2.208      0.002     -0.001      0.115
 S1   C3 #7      S2    15    3   16    0     122.881     -1.448      0.028     -0.051      0.500
 S2   C3 #7      S1    16    3   15    0     122.881     -1.448      0.019     -0.034      0.500
 S1   C3 #7      C4    15    3    1    0     116.044      2.432      0.028      0.086      0.500
 C4   C3 #7      S1     1    3   15    0     116.044      2.432      0.053      0.096      0.300
 S2   C3 #7      C4    16    3    1    0     120.725      0.739      0.019      0.017      0.500
 C4   C3 #7      S2     1    3   16    0     120.725      0.739      0.053      0.029      0.300
 N1   C4 #8      C3    10    1    3    0     111.892      9.237      0.026      0.118      0.195
 C3   C4 #8      N1     3    1   10    0     111.892      9.237      0.053      0.046      0.038
 N1   C4 #8      C5    10    1    1    0     109.727     -0.233      0.026     -0.005      0.338
 C5   C4 #8      N1     1    1   10    0     109.727     -0.233      0.021     -0.002      0.187
 N1   C4 #8      H7    10    1    5    0     107.809      0.163      0.026      0.003      0.261
 H7   C4 #8      N1     5    1   10    0     107.809      0.163      0.004      0.000      0.043
 C3   C4 #8      C5     3    1    1    0     110.431      2.914      0.053      0.035      0.092
 C5   C4 #8      C3     1    1    3    0     110.431      2.914      0.021      0.032      0.211
 C3   C4 #8      H7     3    1    5    0     108.728      0.343      0.053      0.007      0.157
 H7   C4 #8      C3     5    1    3    0     108.728      0.343      0.004      0.000      0.115
 C5   C4 #8      H7     1    1    5    0     108.140     -2.409      0.021     -0.028      0.227
 H7   C4 #8      C5     5    1    1    0     108.140     -2.409      0.004     -0.002      0.070
 C4   C5 #9      H8     1    1    5    0     111.294      0.745      0.021      0.009      0.227
 H8   C5 #9      C4     5    1    1    0     111.294      0.745      0.002      0.000      0.070
 C4   C5 #9      H9     1    1    5    0     111.634      1.085      0.021      0.013      0.227
 H9   C5 #9      C4     5    1    1    0     111.634      1.085      0.003      0.001      0.070
 C4   C5 #9      H10    1    1    5    0     110.589      0.040      0.021      0.000      0.227
 H10  C5 #9      C4     5    1    1    0     110.589      0.040      0.003      0.000      0.070
 H8   C5 #9      H9     5    1    5    0     107.657     -1.179      0.002     -0.001      0.115
 H9   C5 #9      H8     5    1    5    0     107.657     -1.179      0.003     -0.001      0.115
 H8   C5 #9      H10    5    1    5    0     108.071     -0.765      0.002      0.000      0.115
 H10  C5 #9      H8     5    1    5    0     108.071     -0.765      0.003     -0.001      0.115
 H9   C5 #9      H10    5    1    5    0     107.425     -1.411      0.003     -0.001      0.115
 H10  C5 #9      H9     5    1    5    0     107.425     -1.411      0.003     -0.001      0.115
 O1   C6 #10     N1     7    3   10    0     122.870     -4.282      0.004     -0.029      0.771
 N1   C6 #10     O1    10    3    7    0     122.870     -4.282      0.009     -0.032      0.353
 O1   C6 #10     C7     7    3   37    2     120.185      0.217      0.004      0.001      0.707
 C7   C6 #10     O1    37    3    7    2     120.185      0.217      0.033      0.000      0.007
 N1   C6 #10     C7    10    3   37    2     116.943      4.448      0.009      0.029      0.300
 C7   C6 #10     N1    37    3   10    2     116.943      4.448      0.033      0.110      0.300
 C6   C7 #11     C8     3   37   37    1     122.587      8.112      0.033      0.120      0.179
 C8   C7 #11     C6    37   37    3    1     122.587      8.112      0.027      0.121      0.217
 C6   C7 #11     C12    3   37   37    1     117.949      3.474      0.033      0.051      0.179
 C12  C7 #11     C6    37   37    3    1     117.949      3.474      0.027      0.052      0.217
 C8   C7 #11     C12   37   37   37    0     119.449     -0.528      0.027      0.015     -0.411
 C12  C7 #11     C8    37   37   37    0     119.449     -0.528      0.027      0.015     -0.411
 C7   C8 #12     C9    37   37   37    0     120.013      0.036      0.027     -0.001     -0.411
 C9   C8 #12     C7    37   37   37    0     120.013      0.036      0.024     -0.001     -0.411
 C7   C8 #12     H11   37   37    5    0     121.599      1.028      0.027      0.018      0.250
 H11  C8 #12     C7     5   37   37    0     121.599      1.028      0.001      0.001      0.279
 C9   C8 #12     H11   37   37    5    0     118.360     -2.211      0.024     -0.033      0.250
 H11  C8 #12     C9     5   37   37    0     118.360     -2.211      0.001     -0.002      0.279
 C8   C9 #13     C10   37   37   37    0     120.174      0.197      0.024     -0.005     -0.411
 C10  C9 #13     C8    37   37   37    0     120.174      0.197      0.021     -0.004     -0.411
 C8   C9 #13     H12   37   37    5    0     120.019     -0.552      0.024     -0.008      0.250
 H12  C9 #13     C8     5   37   37    0     120.019     -0.552      0.004     -0.001      0.279
 C10  C9 #13     H12   37   37    5    0     119.805     -0.766      0.021     -0.010      0.250
 H12  C9 #13     C10    5   37   37    0     119.805     -0.766      0.004     -0.002      0.279
 C9   C10 #14    C11   37   37   37    0     120.063      0.086      0.021     -0.002     -0.411
 C11  C10 #14    C9    37   37   37    0     120.063      0.086      0.020     -0.002     -0.411
 C9   C10 #14    H13   37   37    5    0     120.021     -0.550      0.021     -0.007      0.250
 H13  C10 #14    C9     5   37   37    0     120.021     -0.550      0.003     -0.001      0.279
 C11  C10 #14    H13   37   37    5    0     119.913     -0.658      0.020     -0.008      0.250
 H13  C10 #14    C11    5   37   37    0     119.913     -0.658      0.003     -0.002      0.279
 C10  C11 #15    C12   37   37   37    0     119.953     -0.024      0.020      0.000     -0.411
 C12  C11 #15    C10   37   37   37    0     119.953     -0.024      0.022      0.001     -0.411
 C10  C11 #15    H14   37   37    5    0     120.136     -0.435      0.020     -0.005      0.250
 H14  C11 #15    C10    5   37   37    0     120.136     -0.435      0.003     -0.001      0.279
 C12  C11 #15    H14   37   37    5    0     119.911     -0.660      0.022     -0.009      0.250
 H14  C11 #15    C12    5   37   37    0     119.911     -0.660      0.003     -0.002      0.279
 C7   C12 #16    C11   37   37   37    0     120.336      0.359      0.027     -0.010     -0.411
 C11  C12 #16    C7    37   37   37    0     120.336      0.359      0.022     -0.008     -0.411
 C7   C12 #16    H15   37   37    5    0     120.112     -0.459      0.027     -0.008      0.250
 H15  C12 #16    C7     5   37   37    0     120.112     -0.459      0.005     -0.001      0.279
 C11  C12 #16    H15   37   37    5    0     119.551     -1.020      0.022     -0.014      0.250
 H15  C12 #16    C11    5   37   37    0     119.551     -1.020      0.005     -0.003      0.279

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.8513


 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   N1   C6   H1 #17         1 10  3 28        -9.117      -0.036     -0.020
 C4   N1   H1   C6 #10         1 10 28  3         8.755      -0.034     -0.020
 C6   N1   H1   C4 #8          3 10 28  1        -8.987      -0.035     -0.020
 S1   C3   S2   C4 #8         15  3 16  1         6.076       0.105      0.130
 S1   C3   C4   S2 #2         15  3  1 16        -5.678       0.092      0.130
 S2   C3   C4   S1 #1         16  3  1 15         5.935       0.100      0.130
 O1   C6   N1   C7 #11         7  3 10 37        -0.457       0.001      0.116
 O1   C6   C7   N1 #4          7  3 37 10         0.444       0.001      0.116
 N1   C6   C7   O1 #3         10  3 37  7        -0.430       0.000      0.116
 C6   C7   C8   C12 #16        3 37 37 37         1.247       0.001      0.027
 C6   C7   C12  C8 #12         3 37 37 37        -1.189       0.001      0.027
 C8   C7   C12  C6 #10        37 37 37  3         1.207       0.001      0.027
 C7   C8   C9   H11 #27       37 37 37  5        -1.661       0.001      0.015
 C7   C8   H11  C9 #13        37 37  5 37         1.689       0.001      0.015
 C9   C8   H11  C7 #11        37 37  5 37        -1.635       0.001      0.015
 C8   C9   C10  H12 #28       37 37 37  5        -0.520       0.000      0.015
 C8   C9   H12  C10 #14       37 37  5 37         0.519       0.000      0.015
 C10  C9   H12  C8 #12        37 37  5 37        -0.518       0.000      0.015
 C9   C10  C11  H13 #29       37 37 37  5        -0.493       0.000      0.015
 C9   C10  H13  C11 #15       37 37  5 37         0.493       0.000      0.015
 C11  C10  H13  C9 #13        37 37  5 37        -0.492       0.000      0.015
 C10  C11  C12  H14 #30       37 37 37  5        -0.197       0.000      0.015
 C10  C11  H14  C12 #16       37 37  5 37         0.197       0.000      0.015
 C12  C11  H14  C10 #14       37 37  5 37        -0.197       0.000      0.015
 C7   C12  C11  H15 #31       37 37 37  5        -0.119       0.000      0.015
 C7   C12  H15  C11 #15       37 37  5 37         0.119       0.000      0.015
 C11  C12  H15  C7 #11        37 37  5 37        -0.118       0.000      0.015

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.1994


 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   C2 #6      C1 #5      H2       15   1   1   5     0     -57.558     0.420   1.142  -0.644   0.367
 S1   C2 #6      C1 #5      H3       15   1   1   5     0      64.567     0.296   1.142  -0.644   0.367
 S1   C2 #6      C1 #5      H4       15   1   1   5     0    -176.451     0.002   1.142  -0.644   0.367
 S1   C3 #7      C4 #8      N1       15   3   1  10     0     -40.887     0.240   0.000   0.400   0.300
 S1   C3 #7      C4 #8      C5       15   3   1   1     0      81.652     0.478   0.000   0.400   0.300
 S1   C3 #7      C4 #8      H7       15   3   1   5     0    -159.852     0.123   0.000   0.400   0.300
 S2   C3 #7      S1 #1      C2       16   3  15   1     0     -57.864     1.020   0.000   1.423   0.000
 S2   C3 #7      C4 #8      N1       16   3   1  10     0     145.722     0.310   0.000   0.400   0.300
 S2   C3 #7      C4 #8      C5       16   3   1   1     0     -91.739     0.563   0.000   0.400   0.300
 S2   C3 #7      C4 #8      H7       16   3   1   5     0      26.757     0.256   0.000   0.400   0.300
 O1   C6 #10     N1 #4      C4        7   3  10   1     0      -5.635    -0.401  -0.319   6.294  -0.147
 O1   C6 #10     N1 #4      H1        7   3  10  28     0    -175.074     0.032   1.435   4.975  -0.454
 O1   C6 #10     C7 #11     C8        7   3  37  37     1     152.295     0.488   0.000   2.256   0.000
 O1   C6 #10     C7 #11     C12       7   3  37  37     1     -26.293     0.443   0.000   2.256   0.000
 N1   C4 #8      C5 #9      H8       10   1   1   5     0    -178.886     0.000   0.000   0.000   0.427
 N1   C4 #8      C5 #9      H9       10   1   1   5     0      60.796     0.000   0.000   0.000   0.427
 N1   C4 #8      C5 #9      H10      10   1   1   5     0     -58.751     0.000   0.000   0.000   0.427
 N1   C6 #10     C7 #11     C8       10   3  37  37     1     -28.202     0.558   0.000   2.500   0.000
 N1   C6 #10     C7 #11     C12      10   3  37  37     1     153.209     0.508   0.000   2.500   0.000
 C1   C2 #6      S1 #1      C3        1   1  15   3     0     -68.075     0.018   0.000   0.000   0.400
 C2   S1 #1      C3 #7      C4        1  15   3   1     0     128.902     0.862   0.000   1.423   0.000
 C3   S1 #1      C2 #6      H5        3  15   1   5     0      56.547     0.003   0.000   0.000   0.400
 C3   S1 #1      C2 #6      H6        3  15   1   5     0     172.467     0.015   0.000   0.000   0.400
 C3   C4 #8      N1 #4      C6        3   1  10   3     0     -89.036    -0.243   3.100  -2.529   1.494
 C3   C4 #8      N1 #4      H1        3   1  10  28     0      80.675     0.425   0.079   0.280   0.402
 C3   C4 #8      C5 #9      H8        3   1   1   5     0      57.316    -0.156  -0.256   0.058   0.000
 C3   C4 #8      C5 #9      H9        3   1   1   5     0     -63.002    -0.140  -0.256   0.058   0.000
 C3   C4 #8      C5 #9      H10       3   1   1   5     0     177.451     0.000  -0.256   0.058   0.000
 C4   N1 #4      C6 #10     C7        1  10   3  37     2     174.877     0.048   0.000   6.000   0.000
 C5   C4 #8      N1 #4      C6        1   1  10   3     0     148.024     0.640  -1.027   0.694   0.948
 C5   C4 #8      N1 #4      H1        1   1  10  28     0     -42.264     0.374   0.552  -0.380   0.326
 C6   N1 #4      C4 #8      H7        3  10   1   5     0      30.471    -1.593  -2.099   1.363   0.021
 C6   C7 #11     C8 #12     C9        3  37  37  37     0    -179.715     0.000   0.000   7.000   0.000
 C6   C7 #11     C8 #12     H11       3  37  37   5     0      -1.666     0.006   0.000   7.000   0.000
 C6   C7 #11     C12 #16    C11       3  37  37  37     0     179.844     0.000   0.000   7.000   0.000
 C6   C7 #11     C12 #16    H15       3  37  37   5     0      -0.294     0.000   0.000   7.000   0.000
 C7   C6 #10     N1 #4      H1       37   3  10  28     2       5.438     0.054   0.000   6.000   0.000
 C7   C8 #12     C9 #13     C10      37  37  37  37     0       0.343     0.000   0.000   7.000   0.000
 C7   C8 #12     C9 #13     H12      37  37  37   5     0     179.742     0.000   0.000   7.000   0.000
 C7   C12 #16    C11 #15    C10      37  37  37  37     0      -0.463     0.000   0.000   7.000   0.000
 C7   C12 #16    C11 #15    H14      37  37  37   5     0     179.764     0.000   0.000   7.000   0.000
 C8   C7 #11     C12 #16    C11      37  37  37  37     0       1.210     0.003   0.000   7.000   0.000
 C8   C7 #11     C12 #16    H15      37  37  37   5     0    -178.928     0.002   0.000   7.000   0.000
 C8   C9 #13     C10 #14    C11      37  37  37  37     0       0.413     0.000   0.000   7.000   0.000
 C8   C9 #13     C10 #14    H13      37  37  37   5     0     179.844     0.000   0.000   7.000   0.000
 C9   C8 #12     C7 #11     C12      37  37  37  37     0      -1.147     0.003   0.000   7.000   0.000
 C9   C10 #14    C11 #15    C12      37  37  37  37     0      -0.353     0.000   0.000   7.000   0.000
 C9   C10 #14    C11 #15    H14      37  37  37   5     0     179.420     0.001   0.000   7.000   0.000
 C10  C9 #13     C8 #12     H11      37  37  37   5     0    -177.769     0.011   0.000   7.000   0.000
 C10  C11 #15    C12 #16    H15      37  37  37   5     0     179.674     0.000   0.000   7.000   0.000
 C11  C10 #14    C9 #13     H12      37  37  37   5     0    -178.988     0.002   0.000   7.000   0.000
 C12  C7 #11     C8 #12     H11      37  37  37   5     0     176.902     0.020   0.000   7.000   0.000
 C12  C11 #15    C10 #14    H13      37  37  37   5     0    -179.784     0.000   0.000   7.000   0.000
 H1   N1 #4      C4 #8      H7       28  10   1   5     0    -159.818     0.051  -0.616   0.000   0.274
 H2   C1 #5      C2 #6      H5        5   1   1   5     0     177.769    -0.001   0.284  -1.386   0.314
 H2   C1 #5      C2 #6      H6        5   1   1   5     0      60.844    -0.846   0.284  -1.386   0.314
 H3   C1 #5      C2 #6      H5        5   1   1   5     0     -60.106    -0.829   0.284  -1.386   0.314
 H3   C1 #5      C2 #6      H6        5   1   1   5     0    -177.032    -0.002   0.284  -1.386   0.314
 H4   C1 #5      C2 #6      H5        5   1   1   5     0      58.875    -0.800   0.284  -1.386   0.314
 H4   C1 #5      C2 #6      H6        5   1   1   5     0     -58.050    -0.780   0.284  -1.386   0.314
 H7   C4 #8      C5 #9      H8        5   1   1   5     0     -61.539    -0.861   0.284  -1.386   0.314
 H7   C4 #8      C5 #9      H9        5   1   1   5     0     178.143    -0.001   0.284  -1.386   0.314
 H7   C4 #8      C5 #9      H10       5   1   1   5     0      58.597    -0.793   0.284  -1.386   0.314
 H11  C8 #12     C9 #13     H12       5  37  37   5     0       1.630     0.006   0.000   7.000   0.000
 H12  C9 #13     C10 #14    H13       5  37  37   5     0       0.443     0.000   0.000   7.000   0.000
 H13  C10 #14    C11 #15    H14       5  37  37   5     0      -0.012     0.000   0.000   7.000   0.000
 H14  C11 #15    C12 #16    H15       5  37  37   5     0      -0.099     0.000   0.000   7.000   0.000

   TOTAL TORSION STRAIN ENERGY =     0.8399


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

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    25.305    27.137    62.094   -34.957    -2.615     0.783

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 O1 #3      S1 #1       4.488   -0.084    0.029   -0.113   15.475  4.040  0.113 
 O1 #3      S2 #2       4.357   -0.096    0.073   -0.169   16.321  4.258  0.098 
 N1 #4      S1 #1       3.057    2.639    4.552   -1.913   21.709  4.162  0.130 
 N1 #4      S2 #2       3.985   -0.062    0.364   -0.426   17.123  4.358  0.119 
 C1 #5      S2 #2       4.032   -0.074    0.327   -0.401    0.000  4.372  0.118 
 C1 #5      O1 #3       3.855   -0.064    0.046   -0.111    0.000  3.747  0.067 
 C1 #5      N1 #4       3.821   -0.069    0.095   -0.163    0.000  3.914  0.070 
 C2 #6      S2 #2       3.444    0.907    2.017   -1.110   -6.229  4.372  0.118 
 C2 #6      N1 #4       4.089   -0.065    0.040   -0.105  -13.473  3.914  0.070 
 C3 #7      O1 #3       3.524   -0.049    0.157   -0.206  -24.363  3.776  0.066 
 C3 #7      C1 #5       3.285    0.200    0.657   -0.457    0.000  3.961  0.068 
 C4 #8      O1 #3       2.818    0.998    1.840   -0.842  -17.873  3.747  0.067 
 C4 #8      C1 #5       4.126   -0.063    0.037   -0.100    0.000  3.938  0.068 
 C4 #8      C2 #6       4.023   -0.066    0.051   -0.118    5.078  3.938  0.068 
 C5 #9      S1 #1       3.479    0.348    1.193   -0.845    0.000  4.180  0.128 
 C5 #9      S2 #2       3.593    0.425    1.271   -0.846    0.000  4.372  0.118 
 C5 #9      O1 #3       4.170   -0.049    0.016   -0.066    0.000  3.747  0.067 
 C6 #10     S1 #1       3.916   -0.097    0.310   -0.407  -16.891  4.198  0.129 
 C6 #10     S2 #2       4.560   -0.113    0.073   -0.186  -14.884  4.387  0.120 
 C6 #10     C1 #5       3.666   -0.045    0.179   -0.225    0.000  3.961  0.068 
 C6 #10     C2 #6       4.419   -0.050    0.016   -0.066    9.294  3.961  0.068 
 C6 #10     C3 #7       3.314    0.186    0.634   -0.448   18.517  3.984  0.068 
 C6 #10     C5 #9       3.687   -0.049    0.167   -0.216    0.000  3.961  0.068 
 C7 #11     S1 #1       4.706   -0.105    0.040   -0.145   -2.233  4.286  0.134 
 C7 #11     C1 #5       4.082   -0.066    0.065   -0.131    0.000  4.075  0.067 
 C7 #11     C3 #7       4.557   -0.050    0.017   -0.066    2.858  4.095  0.067 
 C7 #11     C4 #8       3.815   -0.052    0.153   -0.205    2.006  4.075  0.067 
 C8 #12     S1 #1       4.545   -0.119    0.063   -0.182    4.022  4.286  0.134 
 C8 #12     O1 #3       3.594   -0.035    0.179   -0.213    5.844  3.916  0.061 
 C8 #12     N1 #4       2.928    1.690    2.803   -1.114    9.157  4.055  0.068 
 C8 #12     C1 #5       4.130   -0.066    0.056   -0.122    0.000  4.075  0.067 
 C8 #12     C4 #8       4.355   -0.058    0.028   -0.086   -4.083  4.075  0.067 
 C9 #13     N1 #4       4.305   -0.060    0.031   -0.092    8.350  4.055  0.068 
 C9 #13     C6 #10      3.808   -0.048    0.167   -0.215   -5.265  4.095  0.067 
 C10 #14    C6 #10      4.288   -0.062    0.037   -0.099   -6.243  4.095  0.067 
 C10 #14    C7 #11      2.800    3.895    5.728   -1.832   -1.130  4.193  0.068 
 C11 #15    O1 #3       4.198   -0.052    0.025   -0.077    6.684  3.916  0.061 
 C11 #15    C6 #10      3.771   -0.041    0.188   -0.229   -5.317  4.095  0.067 
 C11 #15    C8 #12      2.795    3.952    5.802   -1.850    1.969  4.193  0.068 
 C12 #16    O1 #3       2.817    1.585    2.608   -1.023    7.427  3.916  0.061 
 C12 #16    N1 #4       3.665   -0.022    0.240   -0.263    7.342  4.055  0.068 
 C12 #16    C9 #13      2.789    4.035    5.909   -1.875    1.974  4.193  0.068 
 H1 #17     S1 #1       2.982   -0.026    0.013   -0.039  -15.035  2.793  0.030 
 H1 #17     C3 #7       2.951   -0.004    0.131   -0.135   14.123  3.299  0.033 
 H1 #17     C5 #9       2.634    0.180    0.452   -0.272    0.000  3.276  0.033 
 H1 #17     C7 #11      2.602    0.375    0.731   -0.356    2.995  3.403  0.031 
 H1 #17     C8 #12      2.587    0.406    0.776   -0.370   -6.988  3.403  0.031 
 H2 #18     S1 #1       2.976    0.608    1.147   -0.538    0.000  3.929  0.044 
 H2 #18     N1 #4       3.566   -0.030    0.029   -0.059    0.000  3.563  0.030 
 H2 #18     C3 #7       3.700   -0.027    0.022   -0.049    0.000  3.633  0.027 
 H2 #18     C6 #10      3.347   -0.017    0.077   -0.094    0.000  3.633  0.027 
 H2 #18     C7 #11      3.401   -0.004    0.096   -0.100    0.000  3.793  0.025 
 H2 #18     C8 #12      3.198    0.048    0.198   -0.149    0.000  3.793  0.025 
 H3 #19     S1 #1       3.043    0.444    0.911   -0.467    0.000  3.929  0.044 
 H3 #19     S2 #2       3.521    0.066    0.291   -0.224    0.000  4.159  0.038 
 H3 #19     O1 #3       2.967   -0.013    0.126   -0.139    0.000  3.280  0.036 
 H3 #19     N1 #4       3.390   -0.026    0.056   -0.082    0.000  3.563  0.030 
 H3 #19     C3 #7       2.913    0.157    0.387   -0.230    0.000  3.633  0.027 
 H3 #19     C4 #8       3.585   -0.028    0.029   -0.058    0.000  3.599  0.028 
 H3 #19     C6 #10      3.057    0.057    0.225   -0.169    0.000  3.633  0.027 
 H3 #19     C7 #11      3.741   -0.024    0.029   -0.054    0.000  3.793  0.025 
 H4 #20     S1 #1       3.744   -0.040    0.082   -0.122    0.000  3.929  0.044 
 H5 #21     S2 #2       3.025    0.870    1.467   -0.596    0.000  4.159  0.038 
 H5 #21     C3 #7       2.953    0.123    0.334   -0.211    0.000  3.633  0.027 
 H5 #21     H2 #18      3.080   -0.020    0.014   -0.034    0.000  2.970  0.022 
 H5 #21     H3 #19      2.529    0.032    0.155   -0.123    0.000  2.970  0.022 
 H5 #21     H4 #20      2.489    0.049    0.185   -0.136    0.000  2.970  0.022 
 H6 #22     S2 #2       4.423   -0.034    0.017   -0.051    0.000  4.159  0.038 
 H6 #22     C3 #7       3.740   -0.026    0.019   -0.045    0.000  3.633  0.027 
 H6 #22     H2 #18      2.499    0.045    0.177   -0.132    0.000  2.970  0.022 
 H6 #22     H3 #19      3.066   -0.021    0.014   -0.035    0.000  2.970  0.022 
 H6 #22     H4 #20      2.456    0.068    0.216   -0.148    0.000  2.970  0.022 
 H7 #23     S1 #1       3.729   -0.039    0.086   -0.125    0.000  3.929  0.044 
 H7 #23     S2 #2       2.844    1.716    2.598   -0.881    0.000  4.159  0.038 
 H7 #23     O1 #3       2.460    0.564    1.030   -0.466    0.000  3.280  0.036 
 H7 #23     C6 #10      2.588    0.801    1.292   -0.491    0.000  3.633  0.027 
 H7 #23     C7 #11      4.054   -0.021    0.010   -0.032    0.000  3.793  0.025 
 H8 #24     S1 #1       3.900   -0.044    0.049   -0.093    0.000  3.929  0.044 
 H8 #24     S2 #2       3.327    0.226    0.549   -0.323    0.000  4.159  0.038 
 H8 #24     N1 #4       3.405   -0.027    0.053   -0.080    0.000  3.563  0.030 
 H8 #24     C3 #7       2.760    0.360    0.685   -0.325    0.000  3.633  0.027 
 H8 #24     H7 #23      2.501    0.044    0.175   -0.132    0.000  2.970  0.022 
 H9 #25     S1 #1       3.172    0.225    0.582   -0.357    0.000  3.929  0.044 
 H9 #25     S2 #2       4.076   -0.038    0.049   -0.087    0.000  4.159  0.038 
 H9 #25     N1 #4       2.729    0.347    0.682   -0.334    0.000  3.563  0.030 
 H9 #25     C3 #7       2.811    0.277    0.567   -0.289    0.000  3.633  0.027 
 H9 #25     H1 #17      2.509   -0.005    0.080   -0.085    0.000  2.792  0.021 
 H9 #25     H7 #23      3.069   -0.021    0.014   -0.035    0.000  2.970  0.022 
 H10 #26    S2 #2       4.519   -0.031    0.013   -0.044    0.000  4.159  0.038 
 H10 #26    N1 #4       2.697    0.408    0.769   -0.360    0.000  3.563  0.030 
 H10 #26    C3 #7       3.483   -0.025    0.047   -0.072    0.000  3.633  0.027 
 H10 #26    C6 #10      3.788   -0.026    0.016   -0.042    0.000  3.633  0.027 
 H10 #26    H1 #17      2.868   -0.020    0.015   -0.035    0.000  2.792  0.021 
 H10 #26    H7 #23      2.472    0.058    0.201   -0.142    0.000  2.970  0.022 
 H11 #27    S1 #1       3.723   -0.039    0.088   -0.126   -4.897  3.929  0.044 
 H11 #27    N1 #4       2.696    0.412    0.774   -0.362  -13.244  3.563  0.030 
 H11 #27    C1 #5       3.787   -0.026    0.015   -0.040    0.000  3.599  0.028 
 H11 #27    C6 #10      2.792    0.306    0.608   -0.302    7.148  3.633  0.027 
 H11 #27    C10 #14     3.391   -0.003    0.099   -0.102   -1.628  3.793  0.025 
 H11 #27    C11 #15     3.880   -0.024    0.018   -0.042   -1.901  3.793  0.025 
 H11 #27    C12 #16     3.415   -0.006    0.091   -0.097   -1.617  3.793  0.025 
 H11 #27    H1 #17      2.094    0.329    0.601   -0.272    8.596  2.792  0.021 
 H11 #27    H2 #18      2.867   -0.021    0.034   -0.054    0.000  2.970  0.022 
 H12 #28    C7 #11      3.410   -0.006    0.093   -0.098    0.931  3.793  0.025 
 H12 #28    C11 #15     3.400   -0.004    0.096   -0.100   -1.624  3.793  0.025 
 H12 #28    C12 #16     3.877   -0.024    0.019   -0.043   -1.903  3.793  0.025 
 H12 #28    H11 #27     2.457    0.067    0.215   -0.148    2.235  2.970  0.022 
 H13 #29    C7 #11      3.887   -0.024    0.018   -0.042    1.091  3.793  0.025 
 H13 #29    C8 #12      3.406   -0.005    0.094   -0.099   -1.622  3.793  0.025 
 H13 #29    C12 #16     3.401   -0.004    0.096   -0.100   -1.624  3.793  0.025 
 H13 #29    H12 #28     2.479    0.055    0.194   -0.140    2.216  2.970  0.022 
 H14 #30    C7 #11      3.410   -0.006    0.093   -0.098    0.931  3.793  0.025 
 H14 #30    C8 #12      3.883   -0.024    0.018   -0.042   -1.900  3.793  0.025 
 H14 #30    C9 #13      3.402   -0.005    0.095   -0.100   -1.623  3.793  0.025 
 H14 #30    H13 #29     2.482    0.053    0.192   -0.139    2.213  2.970  0.022 
 H15 #31    O1 #3       2.545    0.351    0.726   -0.375  -10.942  3.280  0.036 
 H15 #31    C6 #10      2.672    0.549    0.950   -0.401    7.463  3.633  0.027 
 H15 #31    C8 #12      3.409   -0.006    0.093   -0.098   -1.620  3.793  0.025 
 H15 #31    C9 #13      3.878   -0.024    0.018   -0.043   -1.902  3.793  0.025 
 H15 #31    C10 #14     3.399   -0.004    0.096   -0.100   -1.625  3.793  0.025 
 H15 #31    H14 #30     2.475    0.057    0.198   -0.141    2.219  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


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

 New Subject Molecule:
                                                                       9832115511

 
 
 New Structure Name/Conformational Index: CITSED10
 
 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>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 N12 #1       55    C32 #2       57    N22 #3       55    O52 #4        6
 H52 #5       21    H22 #6       36    H32 #7        5    H112 #8      36
 H122 #9      36
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 N12 #1      NCN+   C32 #2      CNN+   N22 #3      NCN+   O52 #4      -O- 
 H52 #5      HO     H22 #6      HNN+   H32 #7      HC     H112 #8     HNN+
 H122 #9     HNN+
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 N12 #1    -0.754    C32 #2     0.559    N22 #3    -0.537    O52 #4    -0.167
 H52 #5     0.400    H22 #6     0.450    H32 #7     0.150    H112 #8    0.450
 H122 #9    0.450
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 N12 #1     0.500    C32 #2     0.000    N22 #3     0.500    O52 #4     0.000
 H52 #5     0.000    H22 #6     0.000    H32 #7     0.000    H112 #8    0.000
 H122 #9    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     28.49078
 
 Bond Stretching          0.10759
 Angle Bending            1.84545
 Out-of-Plane Bending     0.00000
 Stretch-Bend             0.12251
 Bond Torsion
     Rotatable Bonds     -1.18300
     Ring Bonds           0.00000
     Total Torsion       -1.18300
 Nonbonded
     vdW Repulsion        3.41596
     vdW Attraction      -2.07495
     Net vdW              1.34101
 Electrostatic           26.25723
 
     RMS gradient =  2.87E-02 Kcal/A
 OPTIMOL>  # anal
 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
 ----------------------------------------------------------------------------------------
 N12 #1     C32 #2        55   57     0      1.314    1.319   -0.005     0.011     7.227
 N12 #1     H112 #8       55   36     0      1.014    1.014    0.000     0.000     6.744
 N12 #1     H122 #9       55   36     0      1.014    1.014    0.000     0.000     6.744
 C32 #2     N22 #3        57   55     0      1.319    1.319    0.000     0.000     7.227
 C32 #2     H32 #7        57    5     0      1.083    1.076    0.007     0.018     5.633
 N22 #3     O52 #4        55    6     0      1.391    1.381    0.010     0.033     4.772
 N22 #3     H22 #6        55   36     0      1.019    1.014    0.005     0.014     6.744
 O52 #4     H52 #5         6   21     0      0.979    0.972    0.007     0.031     7.794

      TOTAL BOND STRAIN ENERGY =     0.1076


 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
 -------------------------------------------------------------------------------------------------
 C32  N12 #1     H112  57   55   36    0     119.509    119.499      0.010      0.000      0.663
 C32  N12 #1     H122  57   55   36    0     121.883    119.499      2.384      0.081      0.663
 H112 N12 #1     H122  36   55   36    0     118.608    117.729      0.879      0.006      0.355
 N12  C32 #2     N22   55   57   55    0     124.618    126.476     -1.858      0.066      0.855
 N12  C32 #2     H32   55   57    5    0     117.903    116.747      1.156      0.020      0.674
 N22  C32 #2     H32   55   57    5    0     117.479    116.747      0.732      0.008      0.674
 C32  N22 #3     O52   57   55    6    0     116.622    112.958      3.664      0.404      1.408
 C32  N22 #3     H22   57   55   36    0     123.249    119.499      3.750      0.199      0.663
 O52  N22 #3     H22    6   55   36    0     120.129    114.000      6.129      0.657      0.833
 N22  O52 #4     H52   55    6   21    0     105.090    101.000      4.090      0.406      1.139

     TOTAL ANGLE STRAIN ENERGY =     1.8454


 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
 -------------------------------------------------------------------------------------------------
 C32  N12 #1     H112  57   55   36    0     119.509      0.010     -0.005      0.000      0.080
 H112 N12 #1     C32   36   55   57    0     119.509      0.010      0.000      0.000      0.093
 C32  N12 #1     H122  57   55   36    0     121.883      2.384     -0.005     -0.002      0.080
 H122 N12 #1     C32   36   55   57    0     121.883      2.384      0.000      0.000      0.093
 H112 N12 #1     H122  36   55   36    0     118.608      0.879      0.000      0.000      0.106
 H122 N12 #1     H112  36   55   36    0     118.608      0.879      0.000      0.000      0.106
 N12  C32 #2     N22   55   57   55    0     124.618     -1.858     -0.005      0.003      0.125
 N22  C32 #2     N12   55   57   55    0     124.618     -1.858      0.000      0.000      0.125
 N12  C32 #2     H32   55   57    5    0     117.903      1.156     -0.005     -0.006      0.420
 H32  C32 #2     N12    5   57   55    0     117.903      1.156      0.007      0.001      0.043
 N22  C32 #2     H32   55   57    5    0     117.479      0.732      0.000      0.000      0.420
 H32  C32 #2     N22    5   57   55    0     117.479      0.732      0.007      0.001      0.043
 C32  N22 #3     O52   57   55    6    0     116.622      3.664      0.000      0.001      0.300
 O52  N22 #3     C32    6   55   57    0     116.622      3.664      0.010      0.027      0.300
 C32  N22 #3     H22   57   55   36    0     123.249      3.750      0.000      0.000      0.080
 H22  N22 #3     C32   36   55   57    0     123.249      3.750      0.005      0.005      0.093
 O52  N22 #3     H22    6   55   36    0     120.129      6.129      0.010      0.046      0.300
 H22  N22 #3     O52   36   55    6    0     120.129      6.129      0.005      0.008      0.100
 N22  O52 #4     H52   55    6   21    0     105.090      4.090      0.010      0.031      0.300
 H52  O52 #4     N22   21    6   55    0     105.090      4.090      0.007      0.008      0.100

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.1225


 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
 --------------------------------------------------------------------------------
 C32  N12  H112 H122 #9       57 55 36 36         0.000       0.000      0.020
 C32  N12  H122 H112 #8       57 55 36 36         0.000       0.000      0.020
 H112 N12  H122 C32 #2        36 55 36 57         0.000       0.000      0.020
 N12  C32  N22  H32 #7        55 57 55  5         0.000       0.000      0.038
 N12  C32  H32  N22 #3        55 57  5 55         0.000       0.000      0.038
 N22  C32  H32  N12 #1        55 57  5 55         0.000       0.000      0.038
 C32  N22  O52  H22 #6        57 55  6 36         0.000       0.000      0.020
 C32  N22  H22  O52 #4        57 55 36  6         0.000       0.000      0.020
 O52  N22  H22  C32 #2         6 55 36 57         0.000       0.000      0.020

     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
 ------------------------------------------------------------------------------------------------------
 N12  C32 #2     N22 #3     O52      55  57  55   6     0       0.004     0.000   0.000  10.000   0.000
 N12  C32 #2     N22 #3     H22      55  57  55  36     0     179.998     0.000   0.273   8.025   0.692
 C32  N22 #3     O52 #4     H52      57  55   6  21     0     179.999     0.000   0.000   3.600   0.000
 N22  C32 #2     N12 #1     H112     55  57  55  36     0      -0.002     0.965   0.273   8.025   0.692
 N22  C32 #2     N12 #1     H122     55  57  55  36     0    -180.000     0.000   0.273   8.025   0.692
 O52  N22 #3     C32 #2     H32       6  55  57   5     0    -179.999     0.000   0.000  10.000   0.000
 H52  O52 #4     N22 #3     H22      21   6  55  36     0       0.005     0.000   0.000   3.600   0.000
 H22  N22 #3     C32 #2     H32      36  55  57   5     0      -0.004    -1.074  -0.268   8.077  -0.806
 H32  C32 #2     N12 #1     H112      5  57  55  36     0    -179.999     0.000  -0.268   8.077  -0.806
 H32  C32 #2     N12 #1     H122      5  57  55  36     0       0.003    -1.074  -0.268   8.077  -0.806

   TOTAL TORSION STRAIN ENERGY =    -1.1830


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

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    26.415     1.341     3.416    -2.075    26.257    -1.183

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 O52 #4     N12 #1      2.694    1.272    2.270   -0.999   11.433  3.621  0.074 
 H52 #5     C32 #2      3.086   -0.029    0.065   -0.094   17.753  3.252  0.033 
 H22 #6     N12 #1      3.261   -0.034    0.023   -0.057  -25.537  3.146  0.036 
 H22 #6     H52 #5      2.159    0.070    0.219   -0.150   20.298  2.614  0.022 
 H32 #7     O52 #4      3.290   -0.035    0.040   -0.076   -1.868  3.325  0.035 
 H32 #7     H22 #6      2.380    0.030    0.149   -0.119    6.917  2.792  0.021 
 H112 #8    N22 #3      2.572    0.144    0.411   -0.267  -22.974  3.146  0.036 
 H112 #8    O52 #4      2.369   -0.018    0.032   -0.049  -10.316  2.469  0.019 
 H122 #9    N22 #3      3.248   -0.035    0.024   -0.058  -18.264  3.146  0.036 
 H122 #9    H32 #7      2.359    0.039    0.166   -0.127    6.980  2.792  0.021 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


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

 New Subject Molecule:
                                                                       9832115511

 
 
 New Structure Name/Conformational Index: CIVCEP02

 RING  1 HAS   1 SUBRINGS
      PI PAIR ON SP2-N           3
      PI PAIR ON SP2-N          13
      PI PAIR ON SP2-N          18
 SUBRING  1 has  6 PI electrons

 RING  2 HAS   1 SUBRINGS
  SUBRING           1 IS A 3-MEMBERED RING

 RING  3 HAS   1 SUBRINGS
  SUBRING           1 IS A 3-MEMBERED RING

 RING  4 HAS   1 SUBRINGS
  SUBRING           1 IS A 3-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>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 O1 #1         7    O2 #2         6    N1 #3        10    C1 #4         3
 C2 #5         1    C3 #6        22    C4 #7        22    H1 #8         5
 H2 #9         5    H3 #10        5    H4 #11        5    H5 #12        5
 N1A #13      10    C1B #14       3    C1A #15       3    C2A #16       1
 O1B #17       7    N1B #18      10    O1A #19       7    C3A #20      22
 H1A #21       5    H2A #22       5    C2B #23       1    O2A #24       6
 C4A #25      22    H3A #26       5    C3B #27      22    H1B #28       5
 H2B #29       5    H4A #30       5    H5A #31       5    O2B #32       6
 C4B #33      22    H3B #34       5    H4B #35       5    H5B #36       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 O1 #1       O=CN   O2 #2       OR     N1 #3       NC=O   C1 #4       CONN
 C2 #5       CR     C3 #6       CR3R   C4 #7       CR3R   H1 #8       HC  
 H2 #9       HC     H3 #10      HC     H4 #11      HC     H5 #12      HC  
 N1A #13     NC=O   C1B #14     CONN   C1A #15     CONN   C2A #16     CR  
 O1B #17     O=CN   N1B #18     NC=O   O1A #19     O=CN   C3A #20     CR3R
 H1A #21     HC     H2A #22     HC     C2B #23     CR     O2A #24     OR  
 C4A #25     CR3R   H3A #26     HC     C3B #27     CR3R   H1B #28     HC  
 H2B #29     HC     H4A #30     HC     H5A #31     HC     O2B #32     OR  
 C4B #33     CR3R   H3B #34     HC     H4B #35     HC     H5B #36     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 O1 #1     -0.570    O2 #2     -0.296    N1 #3     -0.420    C1 #4      0.690
 C2 #5      0.395    C3 #6     -0.047    C4 #7     -0.052    H1 #8      0.000
 H2 #9      0.000    H3 #10     0.100    H4 #11     0.100    H5 #12     0.100
 N1A #13   -0.420    C1B #14    0.690    C1A #15    0.690    C2A #16    0.395
 O1B #17   -0.570    N1B #18   -0.420    O1A #19   -0.570    C3A #20   -0.047
 H1A #21    0.000    H2A #22    0.000    C2B #23    0.395    O2A #24   -0.296
 C4A #25   -0.052    H3A #26    0.100    C3B #27   -0.047    H1B #28    0.000
 H2B #29    0.000    H4A #30    0.100    H5A #31    0.100    O2B #32   -0.296
 C4B #33   -0.052    H3B #34    0.100    H4B #35    0.100    H5B #36    0.100
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 O1 #1      0.000    O2 #2      0.000    N1 #3      0.000    C1 #4      0.000
 C2 #5      0.000    C3 #6      0.000    C4 #7      0.000    H1 #8      0.000
 H2 #9      0.000    H3 #10     0.000    H4 #11     0.000    H5 #12     0.000
 N1A #13    0.000    C1B #14    0.000    C1A #15    0.000    C2A #16    0.000
 O1B #17    0.000    N1B #18    0.000    O1A #19    0.000    C3A #20    0.000
 H1A #21    0.000    H2A #22    0.000    C2B #23    0.000    O2A #24    0.000
 C4A #25    0.000    H3A #26    0.000    C3B #27    0.000    H1B #28    0.000
 H2B #29    0.000    H4A #30    0.000    H5A #31    0.000    O2B #32    0.000
 C4B #33    0.000    H3B #34    0.000    H4B #35    0.000    H5B #36    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)   -182.12144
 
 Bond Stretching          1.60415
 Angle Bending            9.84254
 Out-of-Plane Bending     0.02648
 Stretch-Bend            -0.22525
 Bond Torsion
     Rotatable Bonds     -2.74339
     Ring Bonds           4.78456
     Total Torsion        2.04117
 Nonbonded
     vdW Repulsion       77.19132
     vdW Attraction     -46.43451
     Net vdW             30.75682
 Electrostatic         -226.16735
 
     RMS gradient =  2.71E-02 Kcal/A
 OPTIMOL>  # anal
 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 #4          7    3     0      1.234    1.222    0.012     0.135    12.950
 O2 #2      C3 #6          6   22     0      1.434    1.433    0.001     0.000     4.556
 O2 #2      C4 #7          6   22     0      1.436    1.433    0.003     0.003     4.556
 N1 #3      C1 #4         10    3     0      1.377    1.369    0.008     0.028     5.829
 N1 #3      C2 #5         10    1     0      1.458    1.436    0.022     0.157     4.664
 N1 #3      C1B #14       10    3     0      1.378    1.369    0.009     0.033     5.829
 C1 #4      N1A #13        3   10     0      1.378    1.369    0.009     0.033     5.829
 C2 #5      C3 #6          1   22     0      1.504    1.482    0.022     0.139     4.286
 C2 #5      H1 #8          1    5     0      1.096    1.093    0.003     0.004     4.766
 C2 #5      H2 #9          1    5     0      1.096    1.093    0.003     0.003     4.766
 C3 #6      C4 #7         22   22     0      1.510    1.499    0.011     0.032     3.969
 C3 #6      H3 #10        22    5     0      1.083    1.082    0.001     0.000     5.191
 C4 #7      H4 #11        22    5     0      1.083    1.082    0.001     0.001     5.191
 C4 #7      H5 #12        22    5     0      1.082    1.082    0.000     0.000     5.191
 N1A #13    C1A #15       10    3     0      1.377    1.369    0.008     0.028     5.829
 N1A #13    C2A #16       10    1     0      1.458    1.436    0.022     0.157     4.664
 C1B #14    O1B #17        3    7     0      1.234    1.222    0.012     0.135    12.950
 C1B #14    N1B #18        3   10     0      1.377    1.369    0.008     0.028     5.829
 C1A #15    N1B #18        3   10     0      1.378    1.369    0.009     0.033     5.829
 C1A #15    O1A #19        3    7     0      1.234    1.222    0.012     0.137    12.950
 C2A #16    C3A #20        1   22     0      1.504    1.482    0.022     0.139     4.286
 C2A #16    H1A #21        1    5     0      1.096    1.093    0.003     0.004     4.766
 C2A #16    H2A #22        1    5     0      1.096    1.093    0.003     0.003     4.766
 N1B #18    C2B #23       10    1     0      1.458    1.436    0.022     0.157     4.664
 C3A #20    O2A #24       22    6     0      1.434    1.433    0.001     0.000     4.556
 C3A #20    C4A #25       22   22     0      1.510    1.499    0.011     0.032     3.969
 C3A #20    H3A #26       22    5     0      1.083    1.082    0.001     0.000     5.191
 C2B #23    C3B #27        1   22     0      1.504    1.482    0.022     0.139     4.286
 C2B #23    H1B #28        1    5     0      1.096    1.093    0.003     0.004     4.766
 C2B #23    H2B #29        1    5     0      1.096    1.093    0.003     0.003     4.766
 O2A #24    C4A #25        6   22     0      1.436    1.433    0.003     0.003     4.556
 C4A #25    H4A #30       22    5     0      1.083    1.082    0.001     0.001     5.191
 C4A #25    H5A #31       22    5     0      1.082    1.082    0.000     0.000     5.191
 C3B #27    O2B #32       22    6     0      1.434    1.433    0.001     0.000     4.556
 C3B #27    C4B #33       22   22     0      1.510    1.499    0.011     0.032     3.969
 C3B #27    H3B #34       22    5     0      1.083    1.082    0.001     0.000     5.191
 O2B #32    C4B #33        6   22     0      1.436    1.433    0.003     0.003     4.556
 C4B #33    H4B #35       22    5     0      1.083    1.082    0.001     0.001     5.191
 C4B #33    H5B #36       22    5     0      1.082    1.082    0.000     0.000     5.191

      TOTAL BOND STRAIN ENERGY =     1.6041


 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
 -------------------------------------------------------------------------------------------------
 C3   O2 #2      C4    22    6   22    3      63.473     58.680      4.793      0.118      0.242
 C1   N1 #3      C2     3   10    1    0     118.404    119.600     -1.196      0.026      0.821
 C1   N1 #3      C1B    3   10    3    0     123.566    120.274      3.292      0.165      0.709
 C2   N1 #3      C1B    1   10    3    0     118.026    119.600     -1.574      0.045      0.821
 O1   C1 #4      N1     7    3   10    0     121.622    127.152     -5.530      0.631      0.907
 O1   C1 #4      N1A    7    3   10    0     121.981    127.152     -5.171      0.551      0.907
 N1   C1 #4      N1A   10    3   10    0     116.384    114.923      1.461      0.075      1.612
 N1   C2 #5      C3    10    1   22    0     113.824    109.262      4.562      0.500      1.132
 N1   C2 #5      H1    10    1    5    0     109.119    107.646      1.473      0.035      0.740
 N1   C2 #5      H2    10    1    5    0     110.249    107.646      2.603      0.108      0.740
 C3   C2 #5      H1    22    1    5    0     108.453    110.380     -1.927      0.051      0.618
 C3   C2 #5      H2    22    1    5    0     108.644    110.380     -1.736      0.041      0.618
 H1   C2 #5      H2     5    1    5    0     106.264    108.836     -2.572      0.076      0.516
 O2   C3 #6      C2     6   22    1    0     116.797    113.545      3.252      0.267      1.179
 O2   C3 #6      C4     6   22   22    3      58.337     60.711     -2.374      0.026      0.205
 O2   C3 #6      H3     6   22    5    0     118.115    117.836      0.279      0.001      0.683
 C2   C3 #6      C4     1   22   22    0     123.230    118.246      4.984      0.458      0.871
 C2   C3 #6      H3     1   22    5    0     112.310    111.788      0.522      0.004      0.604
 C4   C3 #6      H3    22   22    5    0     117.863    117.875     -0.012      0.000      0.583
 O2   C4 #7      C3     6   22   22    3      58.190     60.711     -2.521      0.029      0.205
 O2   C4 #7      H4     6   22    5    0     117.304    117.836     -0.532      0.004      0.683
 O2   C4 #7      H5     6   22    5    0     117.784    117.836     -0.052      0.000      0.683
 C3   C4 #7      H4    22   22    5    0     118.324    117.875      0.449      0.003      0.583
 C3   C4 #7      H5    22   22    5    0     120.104    117.875      2.229      0.063      0.583
 H4   C4 #7      H5     5   22    5    0     114.016    114.938     -0.922      0.005      0.242
 C1   N1A #13    C1A    3   10    3    0     123.565    120.274      3.291      0.164      0.709
 C1   N1A #13    C2A    3   10    1    0     118.021    119.600     -1.579      0.045      0.821
 C1A  N1A #13    C2A    3   10    1    0     118.410    119.600     -1.190      0.026      0.821
 N1   C1B #14    O1B   10    3    7    0     121.978    127.152     -5.174      0.552      0.907
 N1   C1B #14    N1B   10    3   10    0     116.388    114.923      1.465      0.075      1.612
 O1B  C1B #14    N1B    7    3   10    0     121.621    127.152     -5.531      0.632      0.907
 N1A  C1A #15    N1B   10    3   10    0     116.392    114.923      1.469      0.076      1.612
 N1A  C1A #15    O1A   10    3    7    0     121.619    127.152     -5.533      0.632      0.907
 N1B  C1A #15    O1A   10    3    7    0     121.976    127.152     -5.176      0.552      0.907
 N1A  C2A #16    C3A   10    1   22    0     113.823    109.262      4.561      0.500      1.132
 N1A  C2A #16    H1A   10    1    5    0     109.126    107.646      1.480      0.035      0.740
 N1A  C2A #16    H2A   10    1    5    0     110.246    107.646      2.600      0.108      0.740
 C3A  C2A #16    H1A   22    1    5    0     108.453    110.380     -1.927      0.051      0.618
 C3A  C2A #16    H2A   22    1    5    0     108.642    110.380     -1.738      0.041      0.618
 H1A  C2A #16    H2A    5    1    5    0     106.262    108.836     -2.574      0.076      0.516
 C1B  N1B #18    C1A    3   10    3    0     123.560    120.274      3.286      0.164      0.709
 C1B  N1B #18    C2B    3   10    1    0     118.406    119.600     -1.194      0.026      0.821
 C1A  N1B #18    C2B    3   10    1    0     118.030    119.600     -1.570      0.045      0.821
 C2A  C3A #20    O2A    1   22    6    0     116.796    113.545      3.251      0.267      1.179
 C2A  C3A #20    C4A    1   22   22    0     123.229    118.246      4.983      0.458      0.871
 C2A  C3A #20    H3A    1   22    5    0     112.310    111.788      0.522      0.004      0.604
 O2A  C3A #20    C4A    6   22   22    3      58.334     60.711     -2.377      0.026      0.205
 O2A  C3A #20    H3A    6   22    5    0     118.117    117.836      0.281      0.001      0.683
 C4A  C3A #20    H3A   22   22    5    0     117.864    117.875     -0.011      0.000      0.583
 N1B  C2B #23    C3B   10    1   22    0     113.825    109.262      4.563      0.500      1.132
 N1B  C2B #23    H1B   10    1    5    0     109.119    107.646      1.473      0.035      0.740
 N1B  C2B #23    H2B   10    1    5    0     110.245    107.646      2.599      0.108      0.740
 C3B  C2B #23    H1B   22    1    5    0     108.454    110.380     -1.926      0.051      0.618
 C3B  C2B #23    H2B   22    1    5    0     108.645    110.380     -1.735      0.041      0.618
 H1B  C2B #23    H2B    5    1    5    0     106.264    108.836     -2.572      0.076      0.516
 C3A  O2A #24    C4A   22    6   22    3      63.478     58.680      4.798      0.118      0.242
 C3A  C4A #25    O2A   22   22    6    3      58.189     60.711     -2.522      0.029      0.205
 C3A  C4A #25    H4A   22   22    5    0     118.320    117.875      0.445      0.003      0.583
 C3A  C4A #25    H5A   22   22    5    0     120.103    117.875      2.228      0.062      0.583
 O2A  C4A #25    H4A    6   22    5    0     117.304    117.836     -0.532      0.004      0.683
 O2A  C4A #25    H5A    6   22    5    0     117.788    117.836     -0.048      0.000      0.683
 H4A  C4A #25    H5A    5   22    5    0     114.017    114.938     -0.921      0.005      0.242
 C2B  C3B #27    O2B    1   22    6    0     116.796    113.545      3.251      0.267      1.179
 C2B  C3B #27    C4B    1   22   22    0     123.227    118.246      4.981      0.457      0.871
 C2B  C3B #27    H3B    1   22    5    0     112.312    111.788      0.524      0.004      0.604
 O2B  C3B #27    C4B    6   22   22    3      58.334     60.711     -2.377      0.026      0.205
 O2B  C3B #27    H3B    6   22    5    0     118.113    117.836      0.277      0.001      0.683
 C4B  C3B #27    H3B   22   22    5    0     117.866    117.875     -0.009      0.000      0.583
 C3B  O2B #32    C4B   22    6   22    3      63.476     58.680      4.796      0.118      0.242
 C3B  C4B #33    O2B   22   22    6    3      58.191     60.711     -2.520      0.029      0.205
 C3B  C4B #33    H4B   22   22    5    0     118.318    117.875      0.443      0.003      0.583
 C3B  C4B #33    H5B   22   22    5    0     120.107    117.875      2.232      0.063      0.583
 O2B  C4B #33    H4B    6   22    5    0     117.302    117.836     -0.534      0.004      0.683
 O2B  C4B #33    H5B    6   22    5    0     117.792    117.836     -0.044      0.000      0.683
 H4B  C4B #33    H5B    5   22    5    0     114.014    114.938     -0.924      0.005      0.242

     TOTAL ANGLE STRAIN ENERGY =     9.8425


 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
 -------------------------------------------------------------------------------------------------
 C3   O2 #2      C4    22    6   22    5      63.473      4.793      0.001      0.003      0.300
 C4   O2 #2      C3    22    6   22    5      63.473      4.793      0.003      0.011      0.300
 C1   N1 #3      C2     3   10    1    0     118.404     -1.196      0.008     -0.008      0.340
 C2   N1 #3      C1     1   10    3    0     118.404     -1.196      0.022      0.001     -0.021
 C1   N1 #3      C1B    3   10    3    0     123.566      3.292      0.008     -0.015     -0.219
 C1B  N1 #3      C1     3   10    3    0     123.566      3.292      0.009     -0.016     -0.219
 C2   N1 #3      C1B    1   10    3    0     118.026     -1.574      0.022      0.002     -0.021
 C1B  N1 #3      C2     3   10    1    0     118.026     -1.574      0.009     -0.012      0.340
 O1   C1 #4      N1     7    3   10    0     121.622     -5.530      0.012     -0.130      0.771
 N1   C1 #4      O1    10    3    7    0     121.622     -5.530      0.008     -0.041      0.353
 O1   C1 #4      N1A    7    3   10    0     121.981     -5.171      0.012     -0.122      0.771
 N1A  C1 #4      O1    10    3    7    0     121.981     -5.171      0.009     -0.041      0.353
 N1   C1 #4      N1A   10    3   10    0     116.384      1.461      0.008      0.032      1.050
 N1A  C1 #4      N1    10    3   10    0     116.384      1.461      0.009      0.035      1.050
 N1   C2 #5      C3    10    1   22    0     113.824      4.562      0.022      0.076      0.300
 C3   C2 #5      N1    22    1   10    0     113.824      4.562      0.022      0.074      0.300
 N1   C2 #5      H1    10    1    5    0     109.119      1.473      0.022      0.021      0.261
 H1   C2 #5      N1     5    1   10    0     109.119      1.473      0.003      0.001      0.043
 N1   C2 #5      H2    10    1    5    0     110.249      2.603      0.022      0.038      0.261
 H2   C2 #5      N1     5    1   10    0     110.249      2.603      0.003      0.001      0.043
 C3   C2 #5      H1    22    1    5    0     108.453     -1.927      0.022     -0.028      0.267
 H1   C2 #5      C3     5    1   22    0     108.453     -1.927      0.003     -0.001      0.055
 C3   C2 #5      H2    22    1    5    0     108.644     -1.736      0.022     -0.025      0.267
 H2   C2 #5      C3     5    1   22    0     108.644     -1.736      0.003     -0.001      0.055
 H1   C2 #5      H2     5    1    5    0     106.264     -2.572      0.003     -0.003      0.115
 H2   C2 #5      H1     5    1    5    0     106.264     -2.572      0.003     -0.002      0.115
 O2   C3 #6      C2     6   22    1    0     116.797      3.252      0.001      0.002      0.300
 C2   C3 #6      O2     1   22    6    0     116.797      3.252      0.022      0.053      0.300
 O2   C3 #6      C4     6   22   22    5      58.337     -2.374      0.001     -0.001      0.300
 C4   C3 #6      O2    22   22    6    5      58.337     -2.374      0.011     -0.019      0.300
 O2   C3 #6      H3     6   22    5    0     118.115      0.279      0.001      0.000      0.300
 H3   C3 #6      O2     5   22    6    0     118.115      0.279      0.001      0.000      0.100
 C2   C3 #6      C4     1   22   22    0     123.230      4.984      0.022      0.054      0.199
 C4   C3 #6      C2    22   22    1    0     123.230      4.984      0.011      0.005      0.039
 C2   C3 #6      H3     1   22    5    0     112.310      0.522      0.022      0.002      0.067
 H3   C3 #6      C2     5   22    1    0     112.310      0.522      0.001      0.000      0.174
 C4   C3 #6      H3    22   22    5    0     117.863     -0.012      0.011      0.000      0.108
 H3   C3 #6      C4     5   22   22    0     117.863     -0.012      0.001      0.000      0.181
 O2   C4 #7      C3     6   22   22    5      58.190     -2.521      0.003     -0.006      0.300
 C3   C4 #7      O2    22   22    6    5      58.190     -2.521      0.011     -0.020      0.300
 O2   C4 #7      H4     6   22    5    0     117.304     -0.532      0.003     -0.001      0.300
 H4   C4 #7      O2     5   22    6    0     117.304     -0.532      0.001      0.000      0.100
 O2   C4 #7      H5     6   22    5    0     117.784     -0.052      0.003      0.000      0.300
 H5   C4 #7      O2     5   22    6    0     117.784     -0.052      0.000      0.000      0.100
 C3   C4 #7      H4    22   22    5    0     118.324      0.449      0.011      0.001      0.108
 H4   C4 #7      C3     5   22   22    0     118.324      0.449      0.001      0.000      0.181
 C3   C4 #7      H5    22   22    5    0     120.104      2.229      0.011      0.006      0.108
 H5   C4 #7      C3     5   22   22    0     120.104      2.229      0.000      0.000      0.181
 H4   C4 #7      H5     5   22    5    0     114.016     -0.922      0.001     -0.001      0.254
 H5   C4 #7      H4     5   22    5    0     114.016     -0.922      0.000      0.000      0.254
 C1   N1A #13    C1A    3   10    3    0     123.565      3.291      0.009     -0.016     -0.219
 C1A  N1A #13    C1     3   10    3    0     123.565      3.291      0.008     -0.015     -0.219
 C1   N1A #13    C2A    3   10    1    0     118.021     -1.579      0.009     -0.012      0.340
 C2A  N1A #13    C1     1   10    3    0     118.021     -1.579      0.022      0.002     -0.021
 C1A  N1A #13    C2A    3   10    1    0     118.410     -1.190      0.008     -0.008      0.340
 C2A  N1A #13    C1A    1   10    3    0     118.410     -1.190      0.022      0.001     -0.021
 N1   C1B #14    O1B   10    3    7    0     121.978     -5.174      0.009     -0.041      0.353
 O1B  C1B #14    N1     7    3   10    0     121.978     -5.174      0.012     -0.122      0.771
 N1   C1B #14    N1B   10    3   10    0     116.388      1.465      0.009      0.035      1.050
 N1B  C1B #14    N1    10    3   10    0     116.388      1.465      0.008      0.032      1.050
 O1B  C1B #14    N1B    7    3   10    0     121.621     -5.531      0.012     -0.131      0.771
 N1B  C1B #14    O1B   10    3    7    0     121.621     -5.531      0.008     -0.041      0.353
 N1A  C1A #15    N1B   10    3   10    0     116.392      1.469      0.008      0.032      1.050
 N1B  C1A #15    N1A   10    3   10    0     116.392      1.469      0.009      0.035      1.050
 N1A  C1A #15    O1A   10    3    7    0     121.619     -5.533      0.008     -0.040      0.353
 O1A  C1A #15    N1A    7    3   10    0     121.619     -5.533      0.012     -0.131      0.771
 N1B  C1A #15    O1A   10    3    7    0     121.976     -5.176      0.009     -0.041      0.353
 O1A  C1A #15    N1B    7    3   10    0     121.976     -5.176      0.012     -0.123      0.771
 N1A  C2A #16    C3A   10    1   22    0     113.823      4.561      0.022      0.076      0.300
 C3A  C2A #16    N1A   22    1   10    0     113.823      4.561      0.022      0.074      0.300
 N1A  C2A #16    H1A   10    1    5    0     109.126      1.480      0.022      0.021      0.261
 H1A  C2A #16    N1A    5    1   10    0     109.126      1.480      0.003      0.001      0.043
 N1A  C2A #16    H2A   10    1    5    0     110.246      2.600      0.022      0.038      0.261
 H2A  C2A #16    N1A    5    1   10    0     110.246      2.600      0.003      0.001      0.043
 C3A  C2A #16    H1A   22    1    5    0     108.453     -1.927      0.022     -0.028      0.267
 H1A  C2A #16    C3A    5    1   22    0     108.453     -1.927      0.003     -0.001      0.055
 C3A  C2A #16    H2A   22    1    5    0     108.642     -1.738      0.022     -0.025      0.267
 H2A  C2A #16    C3A    5    1   22    0     108.642     -1.738      0.003     -0.001      0.055
 H1A  C2A #16    H2A    5    1    5    0     106.262     -2.574      0.003     -0.002      0.115
 H2A  C2A #16    H1A    5    1    5    0     106.262     -2.574      0.003     -0.002      0.115
 C1B  N1B #18    C1A    3   10    3    0     123.560      3.286      0.008     -0.015     -0.219
 C1A  N1B #18    C1B    3   10    3    0     123.560      3.286      0.009     -0.016     -0.219
 C1B  N1B #18    C2B    3   10    1    0     118.406     -1.194      0.008     -0.008      0.340
 C2B  N1B #18    C1B    1   10    3    0     118.406     -1.194      0.022      0.001     -0.021
 C1A  N1B #18    C2B    3   10    1    0     118.030     -1.570      0.009     -0.012      0.340
 C2B  N1B #18    C1A    1   10    3    0     118.030     -1.570      0.022      0.002     -0.021
 C2A  C3A #20    O2A    1   22    6    0     116.796      3.251      0.022      0.053      0.300
 O2A  C3A #20    C2A    6   22    1    0     116.796      3.251      0.001      0.002      0.300
 C2A  C3A #20    C4A    1   22   22    0     123.229      4.983      0.022      0.054      0.199
 C4A  C3A #20    C2A   22   22    1    0     123.229      4.983      0.011      0.005      0.039
 C2A  C3A #20    H3A    1   22    5    0     112.310      0.522      0.022      0.002      0.067
 H3A  C3A #20    C2A    5   22    1    0     112.310      0.522      0.001      0.000      0.174
 O2A  C3A #20    C4A    6   22   22    5      58.334     -2.377      0.001     -0.001      0.300
 C4A  C3A #20    O2A   22   22    6    5      58.334     -2.377      0.011     -0.019      0.300
 O2A  C3A #20    H3A    6   22    5    0     118.117      0.281      0.001      0.000      0.300
 H3A  C3A #20    O2A    5   22    6    0     118.117      0.281      0.001      0.000      0.100
 C4A  C3A #20    H3A   22   22    5    0     117.864     -0.011      0.011      0.000      0.108
 H3A  C3A #20    C4A    5   22   22    0     117.864     -0.011      0.001      0.000      0.181
 N1B  C2B #23    C3B   10    1   22    0     113.825      4.563      0.022      0.076      0.300
 C3B  C2B #23    N1B   22    1   10    0     113.825      4.563      0.022      0.074      0.300
 N1B  C2B #23    H1B   10    1    5    0     109.119      1.473      0.022      0.021      0.261
 H1B  C2B #23    N1B    5    1   10    0     109.119      1.473      0.003      0.001      0.043
 N1B  C2B #23    H2B   10    1    5    0     110.245      2.599      0.022      0.038      0.261
 H2B  C2B #23    N1B    5    1   10    0     110.245      2.599      0.003      0.001      0.043
 C3B  C2B #23    H1B   22    1    5    0     108.454     -1.926      0.022     -0.028      0.267
 H1B  C2B #23    C3B    5    1   22    0     108.454     -1.926      0.003     -0.001      0.055
 C3B  C2B #23    H2B   22    1    5    0     108.645     -1.735      0.022     -0.025      0.267
 H2B  C2B #23    C3B    5    1   22    0     108.645     -1.735      0.003     -0.001      0.055
 H1B  C2B #23    H2B    5    1    5    0     106.264     -2.572      0.003     -0.002      0.115
 H2B  C2B #23    H1B    5    1    5    0     106.264     -2.572      0.003     -0.002      0.115
 C3A  O2A #24    C4A   22    6   22    5      63.478      4.798      0.001      0.003      0.300
 C4A  O2A #24    C3A   22    6   22    5      63.478      4.798      0.003      0.011      0.300
 C3A  C4A #25    O2A   22   22    6    5      58.189     -2.522      0.011     -0.020      0.300
 O2A  C4A #25    C3A    6   22   22    5      58.189     -2.522      0.003     -0.006      0.300
 C3A  C4A #25    H4A   22   22    5    0     118.320      0.445      0.011      0.001      0.108
 H4A  C4A #25    C3A    5   22   22    0     118.320      0.445      0.001      0.000      0.181
 C3A  C4A #25    H5A   22   22    5    0     120.103      2.228      0.011      0.006      0.108
 H5A  C4A #25    C3A    5   22   22    0     120.103      2.228      0.000      0.000      0.181
 O2A  C4A #25    H4A    6   22    5    0     117.304     -0.532      0.003     -0.001      0.300
 H4A  C4A #25    O2A    5   22    6    0     117.304     -0.532      0.001      0.000      0.100
 O2A  C4A #25    H5A    6   22    5    0     117.788     -0.048      0.003      0.000      0.300
 H5A  C4A #25    O2A    5   22    6    0     117.788     -0.048      0.000      0.000      0.100
 H4A  C4A #25    H5A    5   22    5    0     114.017     -0.921      0.001     -0.001      0.254
 H5A  C4A #25    H4A    5   22    5    0     114.017     -0.921      0.000      0.000      0.254
 C2B  C3B #27    O2B    1   22    6    0     116.796      3.251      0.022      0.053      0.300
 O2B  C3B #27    C2B    6   22    1    0     116.796      3.251      0.001      0.002      0.300
 C2B  C3B #27    C4B    1   22   22    0     123.227      4.981      0.022      0.054      0.199
 C4B  C3B #27    C2B   22   22    1    0     123.227      4.981      0.011      0.005      0.039
 C2B  C3B #27    H3B    1   22    5    0     112.312      0.524      0.022      0.002      0.067
 H3B  C3B #27    C2B    5   22    1    0     112.312      0.524      0.001      0.000      0.174
 O2B  C3B #27    C4B    6   22   22    5      58.334     -2.377      0.001     -0.001      0.300
 C4B  C3B #27    O2B   22   22    6    5      58.334     -2.377      0.011     -0.019      0.300
 O2B  C3B #27    H3B    6   22    5    0     118.113      0.277      0.001      0.000      0.300
 H3B  C3B #27    O2B    5   22    6    0     118.113      0.277      0.001      0.000      0.100
 C4B  C3B #27    H3B   22   22    5    0     117.866     -0.009      0.011      0.000      0.108
 H3B  C3B #27    C4B    5   22   22    0     117.866     -0.009      0.001      0.000      0.181
 C3B  O2B #32    C4B   22    6   22    5      63.476      4.796      0.001      0.003      0.300
 C4B  O2B #32    C3B   22    6   22    5      63.476      4.796      0.003      0.011      0.300
 C3B  C4B #33    O2B   22   22    6    5      58.191     -2.520      0.011     -0.020      0.300
 O2B  C4B #33    C3B    6   22   22    5      58.191     -2.520      0.003     -0.006      0.300
 C3B  C4B #33    H4B   22   22    5    0     118.318      0.443      0.011      0.001      0.108
 H4B  C4B #33    C3B    5   22   22    0     118.318      0.443      0.001      0.000      0.181
 C3B  C4B #33    H5B   22   22    5    0     120.107      2.232      0.011      0.006      0.108
 H5B  C4B #33    C3B    5   22   22    0     120.107      2.232      0.000      0.000      0.181
 O2B  C4B #33    H4B    6   22    5    0     117.302     -0.534      0.003     -0.001      0.300
 H4B  C4B #33    O2B    5   22    6    0     117.302     -0.534      0.001      0.000      0.100
 O2B  C4B #33    H5B    6   22    5    0     117.792     -0.044      0.003      0.000      0.300
 H5B  C4B #33    O2B    5   22    6    0     117.792     -0.044      0.000      0.000      0.100
 H4B  C4B #33    H5B    5   22    5    0     114.014     -0.924      0.001     -0.001      0.254
 H5B  C4B #33    H4B    5   22    5    0     114.014     -0.924      0.000      0.000      0.254

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.2253


 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   C2   C1B #14        3 10  1  3        -0.585       0.000     -0.020
 C1   N1   C1B  C2 #5          3 10  3  1         0.618       0.000     -0.020
 C2   N1   C1B  C1 #4          1 10  3  3        -0.583       0.000     -0.020
 O1   C1   N1   N1A #13        7  3 10 10         1.133       0.003      0.113
 O1   C1   N1A  N1 #3          7  3 10 10        -1.138       0.003      0.113
 N1   C1   N1A  O1 #1         10  3 10  7         1.077       0.003      0.113
 C1   N1A  C1A  C2A #16        3 10  3  1        -0.612       0.000     -0.020
 C1   N1A  C2A  C1A #15        3 10  1  3         0.577       0.000     -0.020
 C1A  N1A  C2A  C1 #4          3 10  1  3        -0.579       0.000     -0.020
 N1   C1B  O1B  N1B #18       10  3  7 10         1.142       0.003      0.113
 N1   C1B  N1B  O1B #17       10  3 10  7        -1.081       0.003      0.113
 O1B  C1B  N1B  N1 #3          7  3 10 10         1.137       0.003      0.113
 N1A  C1A  N1B  O1A #19       10  3 10  7         1.079       0.003      0.113
 N1A  C1A  O1A  N1B #18       10  3  7 10        -1.135       0.003      0.113
 N1B  C1A  O1A  N1A #13       10  3  7 10         1.139       0.003      0.113
 C1B  N1B  C1A  C2B #23        3 10  3  1         0.618       0.000     -0.020
 C1B  N1B  C2B  C1A #15        3 10  1  3        -0.586       0.000     -0.020
 C1A  N1B  C2B  C1B #14        3 10  1  3         0.584       0.000     -0.020

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0265


 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 #4      N1 #3      C2        7   3  10   1     0       5.052    -0.414  -0.319   6.294  -0.147
 O1   C1 #4      N1 #3      C1B       7   3  10   3     0    -175.651    -0.004   0.776  -0.585  -0.145
 O1   C1 #4      N1A #13    C1A       7   3  10   3     0     175.643    -0.004   0.776  -0.585  -0.145
 O1   C1 #4      N1A #13    C2A       7   3  10   1     0      -5.050    -0.414  -0.319   6.294  -0.147
 O2   C3 #6      C2 #5      N1        6  22   1  10     0      21.234     0.170   0.000   0.000   0.236
 O2   C3 #6      C2 #5      H1        6  22   1   5     0    -100.419     0.179   0.000   0.000   0.236
 O2   C3 #6      C2 #5      H2        6  22   1   5     0     144.482     0.152   0.000   0.000   0.236
 O2   C3 #6      C4 #7      H4        6  22  22   5     0     106.194     0.206   0.000   0.000   0.236
 O2   C3 #6      C4 #7      H5        6  22  22   5     0    -105.929     0.205   0.000   0.000   0.236
 O2   C4 #7      C3 #6      C2        6  22  22   1     0     103.249     0.193   0.000   0.000   0.236
 O2   C4 #7      C3 #6      H3        6  22  22   5     0    -107.472     0.212   0.000   0.000   0.236
 N1   C1 #4      N1A #13    C1A      10   3  10   3     0      -3.087     0.017   0.000   6.000   0.000
 N1   C1 #4      N1A #13    C2A      10   3  10   1     0     176.220     0.026   0.000   6.000   0.000
 N1   C2 #5      C3 #6      C4       10   1  22  22     0     -46.917     0.027   0.000   0.000   0.236
 N1   C2 #5      C3 #6      H3       10   1  22   5     0     162.304     0.047   0.000   0.000   0.236
 N1   C1B #14    N1B #18    C1A      10   3  10   3     0       3.081     0.017   0.000   6.000   0.000
 N1   C1B #14    N1B #18    C2B      10   3  10   1     0    -176.216     0.026   0.000   6.000   0.000
 C1   N1 #3      C2 #5      C3        3  10   1  22     0      93.180     0.583   0.000   0.000   1.000
 C1   N1 #3      C2 #5      H1        3  10   1   5     0    -145.537     0.265  -2.099   1.363   0.021
 C1   N1 #3      C2 #5      H2        3  10   1   5     0     -29.189    -1.631  -2.099   1.363   0.021
 C1   N1 #3      C1B #14    O1B       3  10   3   7     0     175.643    -0.004   0.776  -0.585  -0.145
 C1   N1 #3      C1B #14    N1B       3  10   3  10     0      -3.083     0.017   0.000   6.000   0.000
 C1   N1A #13    C1A #15    N1B       3  10   3  10     0       3.086     0.017   0.000   6.000   0.000
 C1   N1A #13    C1A #15    O1A       3  10   3   7     0    -175.647    -0.004   0.776  -0.585  -0.145
 C1   N1A #13    C2A #16    C3A       3  10   1  22     0     -86.164     0.400   0.000   0.000   1.000
 C1   N1A #13    C2A #16    H1A       3  10   1   5     0      35.124    -1.449  -2.099   1.363   0.021
 C1   N1A #13    C2A #16    H2A       3  10   1   5     0     151.472     0.193  -2.099   1.363   0.021
 C2   N1 #3      C1 #4      N1A       1  10   3  10     0    -176.213     0.026   0.000   6.000   0.000
 C2   N1 #3      C1B #14    O1B       1  10   3   7     0      -5.057    -0.414  -0.319   6.294  -0.147
 C2   N1 #3      C1B #14    N1B       1  10   3  10     0     176.217     0.026   0.000   6.000   0.000
 C2   C3 #6      O2 #2      C4        1  22   6  22     0    -114.193     0.212   0.000   0.000   0.217
 C2   C3 #6      C4 #7      H4        1  22  22   5     0    -150.557     0.115   0.000   0.000   0.236
 C2   C3 #6      C4 #7      H5        1  22  22   5     0      -2.680     0.235   0.000   0.000   0.236
 C3   O2 #2      C4 #7      H4       22   6  22   5     0    -107.946     0.196   0.000   0.000   0.217
 C3   O2 #2      C4 #7      H5       22   6  22   5     0     109.896     0.202   0.000   0.000   0.217
 C3   C2 #5      N1 #3      C1B      22   1  10   3     0     -86.157     0.400   0.000   0.000   1.000
 C4   O2 #2      C3 #6      H3       22   6  22   5     0     107.040     0.193   0.000   0.000   0.217
 C4   C3 #6      C2 #5      H1       22  22   1   5     0    -168.570     0.021   0.000   0.000   0.236
 C4   C3 #6      C2 #5      H2       22  22   1   5     0      76.331     0.041   0.000   0.000   0.236
 H1   C2 #5      N1 #3      C1B       5   1  10   3     0      35.126    -1.449  -2.099   1.363   0.021
 H1   C2 #5      C3 #6      H3        5   1  22   5     0      40.651     0.056   0.000   0.000   0.236
 H2   C2 #5      N1 #3      C1B       5   1  10   3     0     151.474     0.193  -2.099   1.363   0.021
 H2   C2 #5      C3 #6      H3        5   1  22   5     0     -74.448     0.032   0.000   0.000   0.236
 H3   C3 #6      C4 #7      H4        5  22  22   5     0      -1.278     0.236   0.000   0.000   0.236
 H3   C3 #6      C4 #7      H5        5  22  22   5     0     146.599     0.139   0.000   0.000   0.236
 N1A  C1 #4      N1 #3      C1B      10   3  10   3     0       3.084     0.017   0.000   6.000   0.000
 N1A  C1A #15    N1B #18    C1B      10   3  10   3     0      -3.084     0.017   0.000   6.000   0.000
 N1A  C1A #15    N1B #18    C2B      10   3  10   1     0     176.216     0.026   0.000   6.000   0.000
 N1A  C2A #16    C3A #20    O2A      10   1  22   6     0      21.237     0.170   0.000   0.000   0.236
 N1A  C2A #16    C3A #20    C4A      10   1  22  22     0     -46.910     0.027   0.000   0.000   0.236
 N1A  C2A #16    C3A #20    H3A      10   1  22   5     0     162.307     0.047   0.000   0.000   0.236
 C1B  N1B #18    C1A #15    O1A       3  10   3   7     0     175.644    -0.004   0.776  -0.585  -0.145
 C1B  N1B #18    C2B #23    C3B       3  10   1  22     0      93.179     0.583   0.000   0.000   1.000
 C1B  N1B #18    C2B #23    H1B       3  10   1   5     0    -145.535     0.265  -2.099   1.363   0.021
 C1B  N1B #18    C2B #23    H2B       3  10   1   5     0     -29.189    -1.631  -2.099   1.363   0.021
 C1A  N1A #13    C2A #16    C3A       3  10   1  22     0      93.180     0.583   0.000   0.000   1.000
 C1A  N1A #13    C2A #16    H1A       3  10   1   5     0    -145.532     0.265  -2.099   1.363   0.021
 C1A  N1A #13    C2A #16    H2A       3  10   1   5     0     -29.184    -1.631  -2.099   1.363   0.021
 C1A  N1B #18    C1B #14    O1B       3  10   3   7     0    -175.649    -0.004   0.776  -0.585  -0.145
 C1A  N1B #18    C2B #23    C3B       3  10   1  22     0     -86.158     0.400   0.000   0.000   1.000
 C1A  N1B #18    C2B #23    H1B       3  10   1   5     0      35.129    -1.449  -2.099   1.363   0.021
 C1A  N1B #18    C2B #23    H2B       3  10   1   5     0     151.474     0.193  -2.099   1.363   0.021
 C2A  N1A #13    C1A #15    N1B       1  10   3  10     0    -176.218     0.026   0.000   6.000   0.000
 C2A  N1A #13    C1A #15    O1A       1  10   3   7     0       5.049    -0.414  -0.319   6.294  -0.147
 C2A  C3A #20    O2A #24    C4A       1  22   6  22     0    -114.191     0.212   0.000   0.000   0.217
 C2A  C3A #20    C4A #25    O2A       1  22  22   6     0     103.247     0.193   0.000   0.000   0.236
 C2A  C3A #20    C4A #25    H4A       1  22  22   5     0    -150.558     0.115   0.000   0.000   0.236
 C2A  C3A #20    C4A #25    H5A       1  22  22   5     0      -2.687     0.235   0.000   0.000   0.236
 O1B  C1B #14    N1B #18    C2B       7   3  10   1     0       5.054    -0.414  -0.319   6.294  -0.147
 N1B  C2B #23    C3B #27    O2B      10   1  22   6     0      21.234     0.170   0.000   0.000   0.236
 N1B  C2B #23    C3B #27    C4B      10   1  22  22     0     -46.912     0.027   0.000   0.000   0.236
 N1B  C2B #23    C3B #27    H3B      10   1  22   5     0     162.302     0.047   0.000   0.000   0.236
 O1A  C1A #15    N1B #18    C2B       7   3  10   1     0      -5.056    -0.414  -0.319   6.294  -0.147
 C3A  O2A #24    C4A #25    H4A      22   6  22   5     0    -107.941     0.196   0.000   0.000   0.217
 C3A  O2A #24    C4A #25    H5A      22   6  22   5     0     109.894     0.202   0.000   0.000   0.217
 H1A  C2A #16    C3A #20    O2A       5   1  22   6     0    -100.426     0.179   0.000   0.000   0.236
 H1A  C2A #16    C3A #20    C4A       5   1  22  22     0    -168.572     0.021   0.000   0.000   0.236
 H1A  C2A #16    C3A #20    H3A       5   1  22   5     0      40.645     0.056   0.000   0.000   0.236
 H2A  C2A #16    C3A #20    O2A       5   1  22   6     0     144.479     0.152   0.000   0.000   0.236
 H2A  C2A #16    C3A #20    C4A       5   1  22  22     0      76.332     0.041   0.000   0.000   0.236
 H2A  C2A #16    C3A #20    H3A       5   1  22   5     0     -74.450     0.032   0.000   0.000   0.236
 C2B  C3B #27    O2B #32    C4B       1  22   6  22     0    -114.189     0.212   0.000   0.000   0.217
 C2B  C3B #27    C4B #33    O2B       1  22  22   6     0     103.247     0.193   0.000   0.000   0.236
 C2B  C3B #27    C4B #33    H4B       1  22  22   5     0    -150.558     0.115   0.000   0.000   0.236
 C2B  C3B #27    C4B #33    H5B       1  22  22   5     0      -2.690     0.235   0.000   0.000   0.236
 O2A  C3A #20    C4A #25    H4A       6  22  22   5     0     106.195     0.206   0.000   0.000   0.236
 O2A  C3A #20    C4A #25    H5A       6  22  22   5     0    -105.934     0.205   0.000   0.000   0.236
 O2A  C4A #25    C3A #20    H3A       6  22  22   5     0    -107.471     0.212   0.000   0.000   0.236
 C4A  O2A #24    C3A #20    H3A      22   6  22   5     0     107.040     0.193   0.000   0.000   0.217
 H3A  C3A #20    C4A #25    H4A       5  22  22   5     0      -1.276     0.236   0.000   0.000   0.236
 H3A  C3A #20    C4A #25    H5A       5  22  22   5     0     146.595     0.139   0.000   0.000   0.236
 C3B  O2B #32    C4B #33    H4B      22   6  22   5     0    -107.940     0.196   0.000   0.000   0.217
 C3B  O2B #32    C4B #33    H5B      22   6  22   5     0     109.896     0.202   0.000   0.000   0.217
 H1B  C2B #23    C3B #27    O2B       5   1  22   6     0    -100.421     0.179   0.000   0.000   0.236
 H1B  C2B #23    C3B #27    C4B       5   1  22  22     0    -168.568     0.021   0.000   0.000   0.236
 H1B  C2B #23    C3B #27    H3B       5   1  22   5     0      40.646     0.056   0.000   0.000   0.236
 H2B  C2B #23    C3B #27    O2B       5   1  22   6     0     144.479     0.152   0.000   0.000   0.236
 H2B  C2B #23    C3B #27    C4B       5   1  22  22     0      76.332     0.041   0.000   0.000   0.236
 H2B  C2B #23    C3B #27    H3B       5   1  22   5     0     -74.454     0.032   0.000   0.000   0.236
 O2B  C3B #27    C4B #33    H4B       6  22  22   5     0     106.194     0.206   0.000   0.000   0.236
 O2B  C3B #27    C4B #33    H5B       6  22  22   5     0    -105.938     0.205   0.000   0.000   0.236
 O2B  C4B #33    C3B #27    H3B       6  22  22   5     0    -107.467     0.211   0.000   0.000   0.236
 C4B  O2B #32    C3B #27    H3B      22   6  22   5     0     107.044     0.193   0.000   0.000   0.217
 H3B  C3B #27    C4B #33    H4B       5  22  22   5     0      -1.272     0.236   0.000   0.000   0.236
 H3B  C3B #27    C4B #33    H5B       5  22  22   5     0     146.596     0.139   0.000   0.000   0.236

   TOTAL TORSION STRAIN ENERGY =     2.0412


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

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
  -198.154    30.757    77.191   -46.435  -226.167    -2.743

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 O2 #2      O1 #1       4.027   -0.050    0.013   -0.064   13.741  3.526  0.076 
 N1 #3      O2 #2       2.782    1.243    2.214   -0.970   10.937  3.742  0.071 
 C1 #4      O2 #2       3.564   -0.053    0.150   -0.204  -18.766  3.799  0.067 
 C2 #5      O1 #1       2.730    1.492    2.524   -1.032  -20.177  3.747  0.067 
 C3 #6      O1 #1       3.484   -0.042    0.180   -0.222    2.517  3.776  0.066 
 C3 #6      C1 #4       3.309    0.193    0.647   -0.453   -2.405  3.984  0.068 
 C4 #7      O1 #1       3.440   -0.030    0.210   -0.241    2.820  3.776  0.066 
 C4 #7      N1 #3       3.098    0.546    1.207   -0.661    1.728  3.938  0.070 
 C4 #7      C1 #4       3.422    0.075    0.440   -0.365   -3.432  3.984  0.068 
 H1 #8      O2 #2       3.072   -0.023    0.095   -0.118    0.000  3.325  0.035 
 H1 #8      C1 #4       3.275   -0.008    0.100   -0.108    0.000  3.633  0.027 
 H1 #8      C4 #7       3.525   -0.027    0.040   -0.067    0.000  3.633  0.027 
 H2 #9      O1 #1       2.368    0.904    1.498   -0.594    0.000  3.280  0.036 
 H2 #9      O2 #2       3.336   -0.035    0.034   -0.069    0.000  3.325  0.035 
 H2 #9      C1 #4       2.562    0.897    1.421   -0.524    0.000  3.633  0.027 
 H2 #9      C4 #7       3.040    0.066    0.241   -0.175    0.000  3.633  0.027 
 H3 #10     N1 #3       3.405   -0.027    0.053   -0.080   -3.028  3.563  0.030 
 H3 #10     H1 #8       2.370    0.133    0.320   -0.186    0.000  2.970  0.022 
 H3 #10     H2 #9       2.579    0.015    0.123   -0.108    0.000  2.970  0.022 
 H4 #11     C2 #5       3.562   -0.028    0.032   -0.060    2.724  3.599  0.028 
 H4 #11     H3 #10      2.530    0.032    0.154   -0.123    0.965  2.970  0.022 
 H5 #12     O1 #1       2.730    0.098    0.337   -0.239   -6.809  3.280  0.036 
 H5 #12     N1 #3       2.950    0.091    0.293   -0.203   -4.650  3.563  0.030 
 H5 #12     C1 #4       2.828    0.254    0.532   -0.279    7.961  3.633  0.027 
 H5 #12     C2 #5       2.895    0.152    0.382   -0.231    3.341  3.599  0.028 
 H5 #12     H2 #9       3.113   -0.020    0.012   -0.032    0.000  2.970  0.022 
 H5 #12     H3 #10      3.136   -0.020    0.011   -0.030    0.782  2.970  0.022 
 N1A #13    C2 #5       3.678   -0.057    0.153   -0.210  -11.088  3.914  0.070 
 N1A #13    C3 #6       4.470   -0.047    0.013   -0.061    1.451  3.938  0.070 
 N1A #13    C4 #7       4.403   -0.051    0.016   -0.067    1.629  3.938  0.070 
 N1A #13    H5 #12      3.695   -0.028    0.019   -0.047   -3.726  3.563  0.030 
 C1B #14    O1 #1       3.549   -0.053    0.144   -0.197  -27.220  3.776  0.066 
 C1B #14    O2 #2       3.116    0.250    0.737   -0.486  -21.420  3.799  0.067 
 C1B #14    C3 #6       3.242    0.296    0.814   -0.517   -2.454  3.984  0.068 
 C1B #14    C4 #7       3.926   -0.068    0.082   -0.149   -2.996  3.984  0.068 
 C1B #14    H1 #8       2.562    0.894    1.417   -0.523    0.000  3.633  0.027 
 C1B #14    H2 #9       3.303   -0.012    0.090   -0.102    0.000  3.633  0.027 
 C1B #14    H5 #12      3.917   -0.023    0.010   -0.034    5.776  3.633  0.027 
 C1B #14    N1A #13     2.754    2.494    3.899   -1.404  -25.750  3.938  0.070 
 C1A #15    O1 #1       3.551   -0.054    0.142   -0.196  -27.201  3.776  0.066 
 C1A #15    N1 #3       2.754    2.495    3.899   -1.404  -25.750  3.938  0.070 
 C1A #15    C2 #5       4.211   -0.060    0.031   -0.091   21.245  3.961  0.068 
 C2A #16    O1 #1       2.729    1.495    2.529   -1.033  -20.182  3.747  0.067 
 C2A #16    N1 #3       3.675   -0.056    0.155   -0.211  -11.098  3.914  0.070 
 C2A #16    C1B #14     4.211   -0.060    0.031   -0.091   21.245  3.961  0.068 
 O1B #17    O2 #2       3.260   -0.050    0.204   -0.254   16.926  3.526  0.076 
 O1B #17    C1 #4       3.551   -0.054    0.142   -0.196  -27.201  3.776  0.066 
 O1B #17    C2 #5       2.729    1.495    2.529   -1.033  -20.181  3.747  0.067 
 O1B #17    C3 #6       3.370   -0.005    0.271   -0.276    2.601  3.776  0.066 
 O1B #17    C4 #7       4.341   -0.042    0.011   -0.053    2.242  3.776  0.066 
 O1B #17    H1 #8       2.397    0.784    1.334   -0.551    0.000  3.280  0.036 
 O1B #17    N1A #13     3.987   -0.060    0.028   -0.088   19.696  3.717  0.070 
 O1B #17    C1A #15     3.549   -0.053    0.144   -0.197  -27.220  3.776  0.066 
 N1B #18    O1 #1       3.987   -0.060    0.028   -0.088   19.696  3.717  0.070 
 N1B #18    O2 #2       4.043   -0.060    0.026   -0.086   10.089  3.742  0.071 
 N1B #18    C1 #4       2.754    2.494    3.897   -1.404  -25.749  3.938  0.070 
 N1B #18    C2 #5       3.675   -0.056    0.155   -0.211  -11.098  3.914  0.070 
 N1B #18    C3 #6       4.422   -0.050    0.015   -0.065    1.466  3.938  0.070 
 N1B #18    C2A #16     3.678   -0.057    0.153   -0.210  -11.088  3.914  0.070 
 O1A #19    N1 #3       3.987   -0.060    0.028   -0.088   19.696  3.717  0.070 
 O1A #19    C1 #4       3.549   -0.053    0.144   -0.197  -27.220  3.776  0.066 
 O1A #19    C1B #14     3.551   -0.054    0.142   -0.196  -27.201  3.776  0.066 
 O1A #19    C2A #16     2.730    1.491    2.523   -1.032  -20.177  3.747  0.067 
 C3A #20    O1 #1       3.370   -0.005    0.271   -0.276    2.601  3.776  0.066 
 C3A #20    N1 #3       4.422   -0.050    0.015   -0.065    1.466  3.938  0.070 
 C3A #20    C1 #4       3.242    0.296    0.814   -0.517   -2.454  3.984  0.068 
 C3A #20    C1A #15     3.309    0.193    0.647   -0.453   -2.405  3.984  0.068 
 C3A #20    N1B #18     4.470   -0.047    0.013   -0.061    1.451  3.938  0.070 
 C3A #20    O1A #19     3.484   -0.042    0.180   -0.222    2.517  3.776  0.066 
 H1A #21    O1 #1       2.397    0.783    1.334   -0.551    0.000  3.280  0.036 
 H1A #21    C1 #4       2.562    0.894    1.417   -0.523    0.000  3.633  0.027 
 H1A #21    C1A #15     3.275   -0.008    0.100   -0.108    0.000  3.633  0.027 
 H2A #22    C1 #4       3.303   -0.012    0.090   -0.102    0.000  3.633  0.027 
 H2A #22    C1A #15     2.562    0.897    1.421   -0.524    0.000  3.633  0.027 
 H2A #22    O1A #19     2.368    0.904    1.498   -0.594    0.000  3.280  0.036 
 C2B #23    N1 #3       3.678   -0.057    0.153   -0.210  -11.088  3.914  0.070 
 C2B #23    C1 #4       4.211   -0.060    0.031   -0.091   21.245  3.961  0.068 
 C2B #23    N1A #13     3.675   -0.056    0.155   -0.211  -11.098  3.914  0.070 
 C2B #23    O1B #17     2.730    1.492    2.524   -1.032  -20.177  3.747  0.067 
 C2B #23    O1A #19     2.729    1.495    2.528   -1.033  -20.181  3.747  0.067 
 O2A #24    O1 #1       3.260   -0.050    0.204   -0.254   16.926  3.526  0.076 
 O2A #24    N1 #3       4.043   -0.060    0.026   -0.086   10.089  3.742  0.071 
 O2A #24    C1 #4       3.116    0.250    0.736   -0.486  -21.420  3.799  0.067 
 O2A #24    C4 #7       3.943   -0.064    0.042   -0.105    1.280  3.799  0.067 
 O2A #24    H5 #12      2.953    0.001    0.154   -0.153   -3.274  3.325  0.035 
 O2A #24    N1A #13     2.782    1.243    2.214   -0.971   10.937  3.742  0.071 
 O2A #24    C1A #15     3.564   -0.053    0.150   -0.204  -18.766  3.799  0.067 
 O2A #24    O1A #19     4.027   -0.050    0.013   -0.064   13.741  3.526  0.076 
 O2A #24    H1A #21     3.072   -0.023    0.095   -0.118    0.000  3.325  0.035 
 O2A #24    H2A #22     3.336   -0.035    0.034   -0.069    0.000  3.325  0.035 
 C4A #25    O1 #1       4.341   -0.042    0.011   -0.053    2.242  3.776  0.066 
 C4A #25    C1 #4       3.926   -0.068    0.082   -0.149   -2.996  3.984  0.068 
 C4A #25    N1A #13     3.098    0.547    1.207   -0.661    1.728  3.938  0.070 
 C4A #25    C1A #15     3.422    0.075    0.440   -0.365   -3.432  3.984  0.068 
 C4A #25    N1B #18     4.403   -0.051    0.016   -0.067    1.629  3.938  0.070 
 C4A #25    O1A #19     3.440   -0.030    0.210   -0.241    2.820  3.776  0.066 
 C4A #25    H1A #21     3.525   -0.027    0.040   -0.067    0.000  3.633  0.027 
 C4A #25    H2A #22     3.040    0.066    0.240   -0.175    0.000  3.633  0.027 
 H3A #26    N1A #13     3.405   -0.027    0.053   -0.080   -3.028  3.563  0.030 
 H3A #26    H1A #21     2.370    0.133    0.320   -0.186    0.000  2.970  0.022 
 H3A #26    H2A #22     2.579    0.015    0.123   -0.108    0.000  2.970  0.022 
 C3B #27    N1 #3       4.470   -0.047    0.013   -0.061    1.451  3.938  0.070 
 C3B #27    N1A #13     4.422   -0.050    0.015   -0.065    1.466  3.938  0.070 
 C3B #27    C1B #14     3.309    0.193    0.647   -0.453   -2.405  3.984  0.068 
 C3B #27    C1A #15     3.242    0.296    0.814   -0.517   -2.454  3.984  0.068 
 C3B #27    O1B #17     3.484   -0.042    0.180   -0.222    2.517  3.776  0.066 
 C3B #27    O1A #19     3.370   -0.005    0.270   -0.276    2.601  3.776  0.066 
 H1B #28    C1B #14     3.275   -0.008    0.100   -0.108    0.000  3.633  0.027 
 H1B #28    C1A #15     2.562    0.894    1.417   -0.523    0.000  3.633  0.027 
 H1B #28    O1A #19     2.397    0.783    1.334   -0.551    0.000  3.280  0.036 
 H2B #29    C1B #14     2.562    0.897    1.421   -0.524    0.000  3.633  0.027 
 H2B #29    C1A #15     3.303   -0.012    0.090   -0.102    0.000  3.633  0.027 
 H2B #29    O1B #17     2.368    0.904    1.499   -0.595    0.000  3.280  0.036 
 H4A #30    C2A #16     3.562   -0.028    0.032   -0.060    2.724  3.599  0.028 
 H4A #30    H3A #26     2.530    0.032    0.154   -0.123    0.965  2.970  0.022 
 H5A #31    C1 #4       3.917   -0.023    0.010   -0.034    5.776  3.633  0.027 
 H5A #31    N1A #13     2.950    0.091    0.293   -0.203   -4.650  3.563  0.030 
 H5A #31    C1A #15     2.828    0.254    0.532   -0.279    7.961  3.633  0.027 
 H5A #31    C2A #16     2.895    0.152    0.382   -0.231    3.341  3.599  0.028 
 H5A #31    N1B #18     3.695   -0.028    0.019   -0.047   -3.726  3.563  0.030 
 H5A #31    O1A #19     2.730    0.098    0.337   -0.239   -6.809  3.280  0.036 
 H5A #31    H2A #22     3.113   -0.020    0.012   -0.032    0.000  2.970  0.022 
 H5A #31    H3A #26     3.136   -0.020    0.011   -0.030    0.782  2.970  0.022 
 O2B #32    N1A #13     4.043   -0.060    0.026   -0.086   10.089  3.742  0.071 
 O2B #32    C1B #14     3.564   -0.053    0.150   -0.204  -18.766  3.799  0.067 
 O2B #32    C1A #15     3.116    0.250    0.736   -0.486  -21.420  3.799  0.067 
 O2B #32    O1B #17     4.027   -0.050    0.013   -0.064   13.741  3.526  0.076 
 O2B #32    N1B #18     2.782    1.243    2.214   -0.971   10.937  3.742  0.071 
 O2B #32    O1A #19     3.260   -0.050    0.204   -0.254   16.926  3.526  0.076 
 O2B #32    C4A #25     3.943   -0.064    0.042   -0.105    1.280  3.799  0.067 
 O2B #32    H1B #28     3.072   -0.023    0.095   -0.118    0.000  3.325  0.035 
 O2B #32    H2B #29     3.336   -0.035    0.034   -0.069    0.000  3.325  0.035 
 O2B #32    H5A #31     2.953    0.001    0.154   -0.153   -3.274  3.325  0.035 
 C4B #33    O2 #2       3.943   -0.064    0.042   -0.105    1.280  3.799  0.067 
 C4B #33    N1 #3       4.403   -0.051    0.016   -0.067    1.629  3.938  0.070 
 C4B #33    C1B #14     3.422    0.075    0.440   -0.365   -3.432  3.984  0.068 
 C4B #33    C1A #15     3.926   -0.068    0.082   -0.149   -2.996  3.984  0.068 
 C4B #33    O1B #17     3.440   -0.030    0.210   -0.241    2.820  3.776  0.066 
 C4B #33    N1B #18     3.098    0.547    1.207   -0.661    1.728  3.938  0.070 
 C4B #33    O1A #19     4.341   -0.042    0.011   -0.053    2.242  3.776  0.066 
 C4B #33    H1B #28     3.524   -0.027    0.040   -0.067    0.000  3.633  0.027 
 C4B #33    H2B #29     3.040    0.066    0.241   -0.175    0.000  3.633  0.027 
 H3B #34    N1B #18     3.405   -0.027    0.053   -0.080   -3.028  3.563  0.030 
 H3B #34    H1B #28     2.370    0.133    0.320   -0.186    0.000  2.970  0.022 
 H3B #34    H2B #29     2.579    0.015    0.123   -0.108    0.000  2.970  0.022 
 H4B #35    C2B #23     3.562   -0.028    0.032   -0.060    2.724  3.599  0.028 
 H4B #35    H3B #34     2.530    0.032    0.154   -0.123    0.965  2.970  0.022 
 H5B #36    O2 #2       2.953    0.001    0.154   -0.153   -3.274  3.325  0.035 
 H5B #36    N1 #3       3.695   -0.028    0.019   -0.047   -3.726  3.563  0.030 
 H5B #36    C1B #14     2.828    0.254    0.532   -0.279    7.961  3.633  0.027 
 H5B #36    C1A #15     3.917   -0.023    0.010   -0.034    5.776  3.633  0.027 
 H5B #36    O1B #17     2.730    0.098    0.337   -0.239   -6.809  3.280  0.036 
 H5B #36    N1B #18     2.950    0.091    0.293   -0.203   -4.650  3.563  0.030 
 H5B #36    C2B #23     2.895    0.152    0.382   -0.231    3.341  3.599  0.028 
 H5B #36    H2B #29     3.113   -0.020    0.012   -0.032    0.000  2.970  0.022 
 H5B #36    H3B #34     3.136   -0.020    0.011   -0.030    0.782  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


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

 New Subject Molecule:
                                                                       9832115511

 
 
 New Structure Name/Conformational Index: CIVLAU02

 RING  1 HAS   3 SUBRINGS
  SUBRING           1 IS A 4-MEMBERED RING
  SUBRING           2 IS A 4-MEMBERED RING
       PI PAIR ON O OR S           6
       PI PAIR ON O OR S           9
 SUBRING  3 has  4 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>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 C1 #1        20    C2 #2        20    C3 #3        20    C4 #4        20
 C5 #5        20    O1 #6         6    C6 #7         1    C7 #8         1
 O2 #9         6    C8 #10        3    O3 #11        7    O4 #12        6
 C9 #13        1    C10 #14       3    O5 #15        7    O6 #16        6
 C11 #17       1    H1 #18        5    H2 #19        5    H3 #20        5
 H4 #21        5    H5 #22        5    H6 #23        5    H7 #24        5
 H8 #25        5    H9 #26        5    H10 #27       5    H11 #28       5
 H12 #29       5    H13 #30       5    H14 #31       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 C1 #1       CR4R   C2 #2       CR4R   C3 #3       CR4R   C4 #4       CR4R
 C5 #5       CR4R   O1 #6       OR     C6 #7       CR     C7 #8       CR  
 O2 #9       OR     C8 #10      COO    O3 #11      O=CO   O4 #12      OC=O
 C9 #13      CR     C10 #14     COO    O5 #15      O=CO   O6 #16      OC=O
 C11 #17     CR     H1 #18      HC     H2 #19      HC     H3 #20      HC  
 H4 #21      HC     H5 #22      HC     H6 #23      HC     H7 #24      HC  
 H8 #25      HC     H9 #26      HC     H10 #27     HC     H11 #28     HC  
 H12 #29     HC     H13 #30     HC     H14 #31     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 C1 #1      0.000    C2 #2      0.053    C3 #3      0.000    C4 #4      0.053
 C5 #5      0.516    O1 #6     -0.538    C6 #7      0.280    C7 #8      0.280
 O2 #9     -0.538    C8 #10     0.667    O3 #11    -0.570    O4 #12    -0.430
 C9 #13     0.280    C10 #14    0.667    O5 #15    -0.570    O6 #16    -0.430
 C11 #17    0.280    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
 H12 #29    0.000    H13 #30    0.000    H14 #31    0.000
 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    O1 #6      0.000    C6 #7      0.000    C7 #8      0.000
 O2 #9      0.000    C8 #10     0.000    O3 #11     0.000    O4 #12     0.000
 C9 #13     0.000    C10 #14    0.000    O5 #15     0.000    O6 #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
 H12 #29    0.000    H13 #30    0.000    H14 #31    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     16.12615
 
 Bond Stretching          4.87302
 Angle Bending           42.71775
 Out-of-Plane Bending     0.05450
 Stretch-Bend            -4.32454
 Bond Torsion
     Rotatable Bonds      0.12502
     Ring Bonds           4.26552
     Total Torsion        4.39054
 Nonbonded
     vdW Repulsion       49.18702
     vdW Attraction     -29.17475
     Net vdW             20.01227
 Electrostatic          -51.59739
 
     RMS gradient =  1.54E-02 Kcal/A
 OPTIMOL>  # anal
 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         20   20     0      1.583    1.526    0.057     0.772     3.663
 C1 #1      C4 #4         20   20     0      1.583    1.526    0.057     0.759     3.663
 C1 #1      C5 #5         20   20     0      1.571    1.526    0.045     0.489     3.663
 C1 #1      H1 #18        20    5     0      1.079    1.093   -0.014     0.069     4.852
 C2 #2      C3 #3         20   20     0      1.583    1.526    0.057     0.760     3.663
 C2 #2      C8 #10        20    3     0      1.540    1.530    0.010     0.025     3.298
 C2 #2      H2 #19        20    5     0      1.102    1.093    0.009     0.026     4.852
 C3 #3      C4 #4         20   20     0      1.583    1.526    0.057     0.772     3.663
 C3 #3      C5 #5         20   20     0      1.571    1.526    0.045     0.488     3.663
 C3 #3      H3 #20        20    5     0      1.079    1.093   -0.014     0.069     4.852
 C4 #4      C10 #14       20    3     0      1.540    1.530    0.010     0.025     3.298
 C4 #4      H4 #21        20    5     0      1.102    1.093    0.009     0.026     4.852
 C5 #5      O1 #6         20    6     0      1.445    1.433    0.012     0.060     5.623
 C5 #5      O2 #9         20    6     0      1.445    1.433    0.012     0.061     5.623
 O1 #6      C6 #7          6    1     0      1.432    1.418    0.014     0.068     5.047
 C6 #7      C7 #8          1    1     0      1.516    1.508    0.008     0.021     4.258
 C6 #7      H5 #22         1    5     0      1.095    1.093    0.002     0.001     4.766
 C6 #7      H6 #23         1    5     0      1.093    1.093    0.000     0.000     4.766
 C7 #8      O2 #9          1    6     0      1.432    1.418    0.014     0.067     5.047
 C7 #8      H7 #24         1    5     0      1.092    1.093   -0.001     0.000     4.766
 C7 #8      H8 #25         1    5     0      1.095    1.093    0.002     0.001     4.766
 C8 #10     O3 #11         3    7     0      1.230    1.222    0.008     0.062    12.950
 C8 #10     O4 #12         3    6     0      1.367    1.355    0.012     0.060     5.801
 O4 #12     C9 #13         6    1     0      1.428    1.418    0.010     0.033     5.047
 C9 #13     H9 #26         1    5     0      1.095    1.093    0.002     0.001     4.766
 C9 #13     H10 #27        1    5     0      1.094    1.093    0.001     0.000     4.766
 C9 #13     H11 #28        1    5     0      1.094    1.093    0.001     0.001     4.766
 C10 #14    O5 #15         3    7     0      1.230    1.222    0.008     0.062    12.950
 C10 #14    O6 #16         3    6     0      1.367    1.355    0.012     0.060     5.801
 O6 #16     C11 #17        6    1     0      1.428    1.418    0.010     0.033     5.047
 C11 #17    H12 #29        1    5     0      1.093    1.093    0.000     0.000     4.766
 C11 #17    H13 #30        1    5     0      1.094    1.093    0.001     0.001     4.766
 C11 #17    H14 #31        1    5     0      1.095    1.093    0.002     0.001     4.766

      TOTAL BOND STRAIN ENERGY =     4.8730


 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      C4    20   20   20    4      84.135     90.294     -6.159      0.997      1.149
 C2   C1 #1      C5    20   20   20    4      86.563     90.294     -3.731      0.360      1.149
 C2   C1 #1      H1    20   20    5    0     127.635    113.940     13.695      2.097      0.564
 C4   C1 #1      C5    20   20   20    4      86.582     90.294     -3.712      0.356      1.149
 C4   C1 #1      H1    20   20    5    0     127.544    113.940     13.604      2.071      0.564
 C5   C1 #1      H1    20   20    5    0     129.364    113.940     15.424      2.625      0.564
 C1   C2 #2      C3    20   20   20    4      76.168     90.294    -14.126      5.522      1.149
 C1   C2 #2      C8    20   20    3    0     121.803    118.273      3.530      0.226      0.849
 C1   C2 #2      H2    20   20    5    0     114.334    113.940      0.394      0.002      0.564
 C3   C2 #2      C8    20   20    3    0     120.540    118.273      2.267      0.094      0.849
 C3   C2 #2      H2    20   20    5    0     114.176    113.940      0.236      0.001      0.564
 C8   C2 #2      H2     3   20    5    0     107.415    112.989     -5.574      0.441      0.624
 C2   C3 #3      C4    20   20   20    4      84.135     90.294     -6.159      0.997      1.149
 C2   C3 #3      C5    20   20   20    4      86.581     90.294     -3.713      0.356      1.149
 C2   C3 #3      H3    20   20    5    0     127.543    113.940     13.603      2.070      0.564
 C4   C3 #3      C5    20   20   20    4      86.565     90.294     -3.729      0.359      1.149
 C4   C3 #3      H3    20   20    5    0     127.634    113.940     13.694      2.097      0.564
 C5   C3 #3      H3    20   20    5    0     129.365    113.940     15.425      2.625      0.564
 C1   C4 #4      C3    20   20   20    4      76.169     90.294    -14.125      5.521      1.149
 C1   C4 #4      C10   20   20    3    0     120.538    118.273      2.265      0.094      0.849
 C1   C4 #4      H4    20   20    5    0     114.176    113.940      0.236      0.001      0.564
 C3   C4 #4      C10   20   20    3    0     121.801    118.273      3.528      0.226      0.849
 C3   C4 #4      H4    20   20    5    0     114.338    113.940      0.398      0.002      0.564
 C10  C4 #4      H4     3   20    5    0     107.415    112.989     -5.574      0.442      0.624
 C1   C5 #5      C3    20   20   20    4      76.857     90.294    -13.437      4.975      1.149
 C1   C5 #5      O1    20   20    6    0     117.596    116.117      1.479      0.053      1.109
 C1   C5 #5      O2    20   20    6    0     118.023    116.117      1.906      0.087      1.109
 C3   C5 #5      O1    20   20    6    0     118.026    116.117      1.909      0.087      1.109
 C3   C5 #5      O2    20   20    6    0     117.596    116.117      1.479      0.053      1.109
 O1   C5 #5      O2     6   20    6    0     106.897    114.408     -7.511      1.878      1.443
 C5   O1 #6      C6    20    6    1    0     107.433    112.833     -5.400      0.873      1.316
 O1   C6 #7      C7     6    1    1    0     103.181    108.133     -4.952      0.552      0.992
 O1   C6 #7      H5     6    1    5    0     107.953    108.577     -0.624      0.007      0.781
 O1   C6 #7      H6     6    1    5    0     110.899    108.577      2.322      0.091      0.781
 C7   C6 #7      H5     1    1    5    0     111.603    110.549      1.054      0.015      0.636
 C7   C6 #7      H6     1    1    5    0     113.010    110.549      2.461      0.083      0.636
 H5   C6 #7      H6     5    1    5    0     109.920    108.836      1.084      0.013      0.516
 C6   C7 #8      O2     1    1    6    0     103.181    108.133     -4.952      0.552      0.992
 C6   C7 #8      H7     1    1    5    0     113.011    110.549      2.462      0.083      0.636
 C6   C7 #8      H8     1    1    5    0     111.604    110.549      1.055      0.015      0.636
 O2   C7 #8      H7     6    1    5    0     110.897    108.577      2.320      0.091      0.781
 O2   C7 #8      H8     6    1    5    0     107.953    108.577     -0.624      0.007      0.781
 H7   C7 #8      H8     5    1    5    0     109.920    108.836      1.084      0.013      0.516
 C5   O2 #9      C7    20    6    1    0     107.433    112.833     -5.400      0.873      1.316
 C2   C8 #10     O3    20    3    7    0     124.800    129.492     -4.692      0.355      0.713
 C2   C8 #10     O4    20    3    6    0     111.553    113.581     -2.028      0.108      1.182
 O3   C8 #10     O4     7    3    6    0     123.617    124.425     -0.808      0.017      1.155
 C8   O4 #12     C9     3    6    1    0     114.089    108.055      6.034      0.706      0.923
 O4   C9 #13     H9     6    1    5    0     110.593    108.577      2.016      0.069      0.781
 O4   C9 #13     H10    6    1    5    0     108.025    108.577     -0.552      0.005      0.781
 O4   C9 #13     H11    6    1    5    0     110.454    108.577      1.877      0.060      0.781
 H9   C9 #13     H10    5    1    5    0     108.387    108.836     -0.449      0.002      0.516
 H9   C9 #13     H11    5    1    5    0     110.850    108.836      2.014      0.045      0.516
 H10  C9 #13     H11    5    1    5    0     108.436    108.836     -0.400      0.002      0.516
 C4   C10 #14    O5    20    3    7    0     124.801    129.492     -4.691      0.355      0.713
 C4   C10 #14    O6    20    3    6    0     111.549    113.581     -2.032      0.108      1.182
 O5   C10 #14    O6     7    3    6    0     123.620    124.425     -0.805      0.017      1.155
 C10  O6 #16     C11    3    6    1    0     114.086    108.055      6.031      0.705      0.923
 O6   C11 #17    H12    6    1    5    0     108.027    108.577     -0.550      0.005      0.781
 O6   C11 #17    H13    6    1    5    0     110.460    108.577      1.883      0.060      0.781
 O6   C11 #17    H14    6    1    5    0     110.593    108.577      2.016      0.069      0.781
 H12  C11 #17    H13    5    1    5    0     108.437    108.836     -0.399      0.002      0.516
 H12  C11 #17    H14    5    1    5    0     108.383    108.836     -0.453      0.002      0.516
 H13  C11 #17    H14    5    1    5    0     110.846    108.836      2.010      0.045      0.516

     TOTAL ANGLE STRAIN ENERGY =    42.7178


 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      C4    20   20   20    4      84.135     -6.159      0.057     -0.251      0.283
 C4   C1 #1      C2    20   20   20    4      84.135     -6.159      0.057     -0.249      0.283
 C2   C1 #1      C5    20   20   20    4      86.563     -3.731      0.057     -0.152      0.283
 C5   C1 #1      C2    20   20   20    4      86.563     -3.731      0.045     -0.119      0.283
 C2   C1 #1      H1    20   20    5    0     127.635     13.695      0.057      0.156      0.079
 H1   C1 #1      C2     5   20   20    0     127.635     13.695     -0.014     -0.048      0.101
 C4   C1 #1      C5    20   20   20    4      86.582     -3.712      0.057     -0.150      0.283
 C5   C1 #1      C4    20   20   20    4      86.582     -3.712      0.045     -0.119      0.283
 C4   C1 #1      H1    20   20    5    0     127.544     13.604      0.057      0.153      0.079
 H1   C1 #1      C4     5   20   20    0     127.544     13.604     -0.014     -0.048      0.101
 C5   C1 #1      H1    20   20    5    0     129.364     15.424      0.045      0.138      0.079
 H1   C1 #1      C5     5   20   20    0     129.364     15.424     -0.014     -0.054      0.101
 C1   C2 #2      C3    20   20   20    4      76.168    -14.126      0.057     -0.575      0.283
 C3   C2 #2      C1    20   20   20    4      76.168    -14.126      0.057     -0.570      0.283
 C1   C2 #2      C8    20   20    3    0     121.803      3.530      0.057      0.152      0.300
 C8   C2 #2      C1     3   20   20    0     121.803      3.530      0.010      0.028      0.300
 C1   C2 #2      H2    20   20    5    0     114.334      0.394      0.057      0.004      0.079
 H2   C2 #2      C1     5   20   20    0     114.334      0.394      0.009      0.001      0.101
 C3   C2 #2      C8    20   20    3    0     120.540      2.267      0.057      0.097      0.300
 C8   C2 #2      C3     3   20   20    0     120.540      2.267      0.010      0.018      0.300
 C3   C2 #2      H2    20   20    5    0     114.176      0.236      0.057      0.003      0.079
 H2   C2 #2      C3     5   20   20    0     114.176      0.236      0.009      0.001      0.101
 C8   C2 #2      H2     3   20    5    0     107.415     -5.574      0.010      0.007     -0.049
 H2   C2 #2      C8     5   20    3    0     107.415     -5.574      0.009     -0.021      0.171
 C2   C3 #3      C4    20   20   20    4      84.135     -6.159      0.057     -0.249      0.283
 C4   C3 #3      C2    20   20   20    4      84.135     -6.159      0.057     -0.251      0.283
 C2   C3 #3      C5    20   20   20    4      86.581     -3.713      0.057     -0.150      0.283
 C5   C3 #3      C2    20   20   20    4      86.581     -3.713      0.045     -0.119      0.283
 C2   C3 #3      H3    20   20    5    0     127.543     13.603      0.057      0.153      0.079
 H3   C3 #3      C2     5   20   20    0     127.543     13.603     -0.014     -0.048      0.101
 C4   C3 #3      C5    20   20   20    4      86.565     -3.729      0.057     -0.152      0.283
 C5   C3 #3      C4    20   20   20    4      86.565     -3.729      0.045     -0.119      0.283
 C4   C3 #3      H3    20   20    5    0     127.634     13.694      0.057      0.156      0.079
 H3   C3 #3      C4     5   20   20    0     127.634     13.694     -0.014     -0.048      0.101
 C5   C3 #3      H3    20   20    5    0     129.365     15.425      0.045      0.138      0.079
 H3   C3 #3      C5     5   20   20    0     129.365     15.425     -0.014     -0.054      0.101
 C1   C4 #4      C3    20   20   20    4      76.169    -14.125      0.057     -0.570      0.283
 C3   C4 #4      C1    20   20   20    4      76.169    -14.125      0.057     -0.575      0.283
 C1   C4 #4      C10   20   20    3    0     120.538      2.265      0.057      0.097      0.300
 C10  C4 #4      C1     3   20   20    0     120.538      2.265      0.010      0.018      0.300
 C1   C4 #4      H4    20   20    5    0     114.176      0.236      0.057      0.003      0.079
 H4   C4 #4      C1     5   20   20    0     114.176      0.236      0.009      0.001      0.101
 C3   C4 #4      C10   20   20    3    0     121.801      3.528      0.057      0.152      0.300
 C10  C4 #4      C3     3   20   20    0     121.801      3.528      0.010      0.028      0.300
 C3   C4 #4      H4    20   20    5    0     114.338      0.398      0.057      0.005      0.079
 H4   C4 #4      C3     5   20   20    0     114.338      0.398      0.009      0.001      0.101
 C10  C4 #4      H4     3   20    5    0     107.415     -5.574      0.010      0.007     -0.049
 H4   C4 #4      C10    5   20    3    0     107.415     -5.574      0.009     -0.021      0.171
 C1   C5 #5      C3    20   20   20    4      76.857    -13.437      0.045     -0.430      0.283
 C3   C5 #5      C1    20   20   20    4      76.857    -13.437      0.045     -0.430      0.283
 C1   C5 #5      O1    20   20    6    0     117.596      1.479      0.045      0.050      0.300
 O1   C5 #5      C1     6   20   20    0     117.596      1.479      0.012      0.014      0.300
 C1   C5 #5      O2    20   20    6    0     118.023      1.906      0.045      0.065      0.300
 O2   C5 #5      C1     6   20   20    0     118.023      1.906      0.012      0.018      0.300
 C3   C5 #5      O1    20   20    6    0     118.026      1.909      0.045      0.065      0.300
 O1   C5 #5      C3     6   20   20    0     118.026      1.909      0.012      0.018      0.300
 C3   C5 #5      O2    20   20    6    0     117.596      1.479      0.045      0.050      0.300
 O2   C5 #5      C3     6   20   20    0     117.596      1.479      0.012      0.014      0.300
 O1   C5 #5      O2     6   20    6    0     106.897     -7.511      0.012     -0.070      0.300
 O2   C5 #5      O1     6   20    6    0     106.897     -7.511      0.012     -0.070      0.300
 C5   O1 #6      C6    20    6    1    0     107.433     -5.400      0.012     -0.050      0.300
 C6   O1 #6      C5     1    6   20    0     107.433     -5.400      0.014     -0.056      0.300
 O1   C6 #7      C7     6    1    1    0     103.181     -4.952      0.014     -0.072      0.417
 C7   C6 #7      O1     1    1    6    0     103.181     -4.952      0.008     -0.018      0.173
 O1   C6 #7      H5     6    1    5    0     107.953     -0.624      0.014     -0.009      0.436
 H5   C6 #7      O1     5    1    6    0     107.953     -0.624      0.002      0.000      0.013
 O1   C6 #7      H6     6    1    5    0     110.899      2.322      0.014      0.035      0.436
 H6   C6 #7      O1     5    1    6    0     110.899      2.322      0.000      0.000      0.013
 C7   C6 #7      H5     1    1    5    0     111.603      1.054      0.008      0.005      0.227
 H5   C6 #7      C7     5    1    1    0     111.603      1.054      0.002      0.000      0.070
 C7   C6 #7      H6     1    1    5    0     113.010      2.461      0.008      0.012      0.227
 H6   C6 #7      C7     5    1    1    0     113.010      2.461      0.000      0.000      0.070
 H5   C6 #7      H6     5    1    5    0     109.920      1.084      0.002      0.000      0.115
 H6   C6 #7      H5     5    1    5    0     109.920      1.084      0.000      0.000      0.115
 C6   C7 #8      O2     1    1    6    0     103.181     -4.952      0.008     -0.018      0.173
 O2   C7 #8      C6     6    1    1    0     103.181     -4.952      0.014     -0.072      0.417
 C6   C7 #8      H7     1    1    5    0     113.011      2.462      0.008      0.012      0.227
 H7   C7 #8      C6     5    1    1    0     113.011      2.462     -0.001      0.000      0.070
 C6   C7 #8      H8     1    1    5    0     111.604      1.055      0.008      0.005      0.227
 H8   C7 #8      C6     5    1    1    0     111.604      1.055      0.002      0.000      0.070
 O2   C7 #8      H7     6    1    5    0     110.897      2.320      0.014      0.035      0.436
 H7   C7 #8      O2     5    1    6    0     110.897      2.320     -0.001      0.000      0.013
 O2   C7 #8      H8     6    1    5    0     107.953     -0.624      0.014     -0.009      0.436
 H8   C7 #8      O2     5    1    6    0     107.953     -0.624      0.002      0.000      0.013
 H7   C7 #8      H8     5    1    5    0     109.920      1.084     -0.001      0.000      0.115
 H8   C7 #8      H7     5    1    5    0     109.920      1.084      0.002      0.001      0.115
 C5   O2 #9      C7    20    6    1    0     107.433     -5.400      0.012     -0.050      0.300
 C7   O2 #9      C5     1    6   20    0     107.433     -5.400      0.014     -0.056      0.300
 C2   C8 #10     O3    20    3    7    0     124.800     -4.692      0.010      0.022     -0.181
 O3   C8 #10     C2     7    3   20    0     124.800     -4.692      0.008     -0.084      0.865
 C2   C8 #10     O4    20    3    6    0     111.553     -2.028      0.010     -0.016      0.300
 O4   C8 #10     C2     6    3   20    0     111.553     -2.028      0.012     -0.019      0.300
 O3   C8 #10     O4     7    3    6    0     123.617     -0.808      0.008     -0.010      0.578
 O4   C8 #10     O3     6    3    7    0     123.617     -0.808      0.012     -0.012      0.494
 C8   O4 #12     C9     3    6    1    0     114.089      6.034      0.012      0.046      0.252
 C9   O4 #12     C8     1    6    3    0     114.089      6.034      0.010     -0.022     -0.153
 O4   C9 #13     H9     6    1    5    0     110.593      2.016      0.010      0.021      0.436
 H9   C9 #13     O4     5    1    6    0     110.593      2.016      0.002      0.000      0.013
 O4   C9 #13     H10    6    1    5    0     108.025     -0.552      0.010     -0.006      0.436
 H10  C9 #13     O4     5    1    6    0     108.025     -0.552      0.001      0.000      0.013
 O4   C9 #13     H11    6    1    5    0     110.454      1.877      0.010      0.020      0.436
 H11  C9 #13     O4     5    1    6    0     110.454      1.877      0.001      0.000      0.013
 H9   C9 #13     H10    5    1    5    0     108.387     -0.449      0.002      0.000      0.115
 H10  C9 #13     H9     5    1    5    0     108.387     -0.449      0.001      0.000      0.115
 H9   C9 #13     H11    5    1    5    0     110.850      2.014      0.002      0.001      0.115
 H11  C9 #13     H9     5    1    5    0     110.850      2.014      0.001      0.001      0.115
 H10  C9 #13     H11    5    1    5    0     108.436     -0.400      0.001      0.000      0.115
 H11  C9 #13     H10    5    1    5    0     108.436     -0.400      0.001      0.000      0.115
 C4   C10 #14    O5    20    3    7    0     124.801     -4.691      0.010      0.022     -0.181
 O5   C10 #14    C4     7    3   20    0     124.801     -4.691      0.008     -0.084      0.865
 C4   C10 #14    O6    20    3    6    0     111.549     -2.032      0.010     -0.016      0.300
 O6   C10 #14    C4     6    3   20    0     111.549     -2.032      0.012     -0.019      0.300
 O5   C10 #14    O6     7    3    6    0     123.620     -0.805      0.008     -0.010      0.578
 O6   C10 #14    O5     6    3    7    0     123.620     -0.805      0.012     -0.012      0.494
 C10  O6 #16     C11    3    6    1    0     114.086      6.031      0.012      0.046      0.252
 C11  O6 #16     C10    1    6    3    0     114.086      6.031      0.010     -0.022     -0.153
 O6   C11 #17    H12    6    1    5    0     108.027     -0.550      0.010     -0.006      0.436
 H12  C11 #17    O6     5    1    6    0     108.027     -0.550      0.000      0.000      0.013
 O6   C11 #17    H13    6    1    5    0     110.460      1.883      0.010      0.020      0.436
 H13  C11 #17    O6     5    1    6    0     110.460      1.883      0.001      0.000      0.013
 O6   C11 #17    H14    6    1    5    0     110.593      2.016      0.010      0.021      0.436
 H14  C11 #17    O6     5    1    6    0     110.593      2.016      0.002      0.000      0.013
 H12  C11 #17    H13    5    1    5    0     108.437     -0.399      0.000      0.000      0.115
 H13  C11 #17    H12    5    1    5    0     108.437     -0.399      0.001      0.000      0.115
 H12  C11 #17    H14    5    1    5    0     108.383     -0.453      0.000      0.000      0.115
 H14  C11 #17    H12    5    1    5    0     108.383     -0.453      0.002      0.000      0.115
 H13  C11 #17    H14    5    1    5    0     110.846      2.010      0.001      0.001      0.115
 H14  C11 #17    H13    5    1    5    0     110.846      2.010      0.002      0.001      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =    -4.3245


 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   C8   O3   O4 #12        20  3  7  6         1.789       0.010      0.141
 C2   C8   O4   O3 #11        20  3  6  7        -1.579       0.008      0.141
 O3   C8   O4   C2 #2          7  3  6 20         1.764       0.010      0.141
 C4   C10  O5   O6 #16        20  3  7  6         1.791       0.010      0.141
 C4   C10  O6   O5 #15        20  3  6  7        -1.581       0.008      0.141
 O5   C10  O6   C4 #4          7  3  6 20         1.766       0.010      0.141

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0545


 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       20  20  20  20     4     -44.977     0.000   0.000   0.000   0.000
 C1   C2 #2      C3 #3      C5       20  20  20  20     4      41.917     0.000   0.000   0.000   0.000
 C1   C2 #2      C3 #3      H3       20  20  20   5     0    -179.020     0.000  -0.057   0.000   0.307
 C1   C2 #2      C8 #10     O3       20  20   3   7     0    -141.205     0.000   0.000   0.000   0.000
 C1   C2 #2      C8 #10     O4       20  20   3   6     0      40.719    -0.070   0.000   0.000  -0.300
 C1   C4 #4      C3 #3      C2       20  20  20  20     4      44.995     0.000   0.000   0.000   0.000
 C1   C4 #4      C3 #3      C5       20  20  20  20     4     -41.916     0.000   0.000   0.000   0.000
 C1   C4 #4      C3 #3      H3       20  20  20   5     0     178.966     0.000  -0.057   0.000   0.307
 C1   C4 #4      C10 #14    O5       20  20   3   7     0     -48.956     0.000   0.000   0.000   0.000
 C1   C4 #4      C10 #14    O6       20  20   3   6     0     132.969    -0.267   0.000   0.000  -0.300
 C1   C5 #5      C3 #3      C2       20  20  20  20     4     -42.169     0.000   0.000   0.000   0.000
 C1   C5 #5      C3 #3      C4       20  20  20  20     4      42.151     0.000   0.000   0.000   0.000
 C1   C5 #5      C3 #3      H3       20  20  20   5     0    -179.948     0.000  -0.057   0.000   0.307
 C1   C5 #5      O1 #6      C6       20  20   6   1     0    -146.890     0.232   0.000   0.000   0.400
 C1   C5 #5      O2 #9      C7       20  20   6   1     0     123.823     0.396   0.000   0.000   0.400
 C2   C1 #1      C4 #4      C3       20  20  20  20     4     -44.977     0.000   0.000   0.000   0.000
 C2   C1 #1      C4 #4      C10      20  20  20   3     0    -163.981     0.000   0.000   0.000   0.000
 C2   C1 #1      C4 #4      H4       20  20  20   5     0      65.799    -0.033  -0.057   0.000   0.307
 C2   C1 #1      C5 #5      C3       20  20  20  20     4      42.153     0.000   0.000   0.000   0.000
 C2   C1 #1      C5 #5      O1       20  20  20   6     0     -72.832     0.022   0.000   0.000   0.200
 C2   C1 #1      C5 #5      O2       20  20  20   6     0     156.647     0.066   0.000   0.000   0.200
 C2   C3 #3      C4 #4      C10      20  20  20   3     0     162.579     0.000   0.000   0.000   0.000
 C2   C3 #3      C4 #4      H4       20  20  20   5     0     -65.587    -0.034  -0.057   0.000   0.307
 C2   C3 #3      C5 #5      O1       20  20  20   6     0      72.325     0.020   0.000   0.000   0.200
 C2   C3 #3      C5 #5      O2       20  20  20   6     0    -157.152     0.063   0.000   0.000   0.200
 C2   C8 #10     O4 #12     C9       20   3   6   1     0    -178.421     0.004   0.000   5.500   0.000
 C3   C2 #2      C1 #1      C4       20  20  20  20     4      44.995     0.000   0.000   0.000   0.000
 C3   C2 #2      C1 #1      C5       20  20  20  20     4     -41.916     0.000   0.000   0.000   0.000
 C3   C2 #2      C1 #1      H1       20  20  20   5     0     178.968     0.000  -0.057   0.000   0.307
 C3   C2 #2      C8 #10     O3       20  20   3   7     0     -48.956     0.000   0.000   0.000   0.000
 C3   C2 #2      C8 #10     O4       20  20   3   6     0     132.968    -0.267   0.000   0.000  -0.300
 C3   C4 #4      C1 #1      C5       20  20  20  20     4      41.914     0.000   0.000   0.000   0.000
 C3   C4 #4      C1 #1      H1       20  20  20   5     0    -179.023     0.000  -0.057   0.000   0.307
 C3   C4 #4      C10 #14    O5       20  20   3   7     0    -141.203     0.000   0.000   0.000   0.000
 C3   C4 #4      C10 #14    O6       20  20   3   6     0      40.722    -0.070   0.000   0.000  -0.300
 C3   C5 #5      C1 #1      C4       20  20  20  20     4     -42.167     0.000   0.000   0.000   0.000
 C3   C5 #5      C1 #1      H1       20  20  20   5     0    -179.948     0.000  -0.057   0.000   0.307
 C3   C5 #5      O1 #6      C6       20  20   6   1     0     123.823     0.396   0.000   0.000   0.400
 C3   C5 #5      O2 #9      C7       20  20   6   1     0    -146.891     0.232   0.000   0.000   0.400
 C4   C1 #1      C2 #2      C8       20  20  20   3     0     162.582     0.000   0.000   0.000   0.000
 C4   C1 #1      C2 #2      H2       20  20  20   5     0     -65.587    -0.034  -0.057   0.000   0.307
 C4   C1 #1      C5 #5      O1       20  20  20   6     0    -157.153     0.063   0.000   0.000   0.200
 C4   C1 #1      C5 #5      O2       20  20  20   6     0      72.327     0.020   0.000   0.000   0.200
 C4   C3 #3      C2 #2      C8       20  20  20   3     0    -163.982     0.000   0.000   0.000   0.000
 C4   C3 #3      C2 #2      H2       20  20  20   5     0      65.795    -0.033  -0.057   0.000   0.307
 C4   C3 #3      C5 #5      O1       20  20  20   6     0     156.646     0.066   0.000   0.000   0.200
 C4   C3 #3      C5 #5      O2       20  20  20   6     0     -72.831     0.022   0.000   0.000   0.200
 C4   C10 #14    O6 #16     C11      20   3   6   1     0    -178.424     0.004   0.000   5.500   0.000
 C5   C1 #1      C2 #2      C8       20  20  20   3     0      75.670     0.000   0.000   0.000   0.000
 C5   C1 #1      C2 #2      H2       20  20  20   5     0    -152.498     0.130  -0.057   0.000   0.307
 C5   C1 #1      C4 #4      C10      20  20  20   3     0     -77.090     0.000   0.000   0.000   0.000
 C5   C1 #1      C4 #4      H4       20  20  20   5     0     152.689     0.129  -0.057   0.000   0.307
 C5   C3 #3      C2 #2      C8       20  20  20   3     0     -77.089     0.000   0.000   0.000   0.000
 C5   C3 #3      C2 #2      H2       20  20  20   5     0     152.688     0.129  -0.057   0.000   0.307
 C5   C3 #3      C4 #4      C10      20  20  20   3     0      75.669     0.000   0.000   0.000   0.000
 C5   C3 #3      C4 #4      H4       20  20  20   5     0    -152.498     0.130  -0.057   0.000   0.307
 C5   O1 #6      C6 #7      C7       20   6   1   1     5      28.189     0.174   0.000  -0.200   0.400
 C5   O1 #6      C6 #7      H5       20   6   1   5     0     -90.064     0.100   0.000   0.000   0.200
 C5   O1 #6      C6 #7      H6       20   6   1   5     0     149.466     0.103   0.000   0.000   0.200
 C5   O2 #9      C7 #8      C6       20   6   1   1     5      28.188     0.174   0.000  -0.200   0.400
 C5   O2 #9      C7 #8      H7       20   6   1   5     0     149.465     0.103   0.000   0.000   0.200
 C5   O2 #9      C7 #8      H8       20   6   1   5     0     -90.067     0.100   0.000   0.000   0.200
 O1   C5 #5      C1 #1      H1        6  20  20   5     0      65.067    -0.001   0.000   0.000  -0.080
 O1   C5 #5      C3 #3      H3        6  20  20   5     0     -65.454    -0.002   0.000   0.000  -0.080
 O1   C5 #5      O2 #9      C7        6  20   6   1     5     -11.421     0.198   0.000   0.000   0.217
 O1   C6 #7      C7 #8      O2        6   1   1   6     5     -34.577     0.574   0.313  -1.035   1.631
 O1   C6 #7      C7 #8      H7        6   1   1   5     0    -154.410     0.275  -0.654   1.072   0.279
 O1   C6 #7      C7 #8      H8        6   1   1   5     0      81.096     0.746  -0.654   1.072   0.279
 C6   O1 #6      C5 #5      O2        1   6  20   6     5     -11.423     0.198   0.000   0.000   0.217
 O2   C5 #5      C1 #1      H1        6  20  20   5     0     -65.454    -0.002   0.000   0.000  -0.080
 O2   C5 #5      C3 #3      H3        6  20  20   5     0      65.069    -0.001   0.000   0.000  -0.080
 O2   C7 #8      C6 #7      H5        6   1   1   5     0      81.096     0.745  -0.654   1.072   0.279
 O2   C7 #8      C6 #7      H6        6   1   1   5     0    -154.412     0.275  -0.654   1.072   0.279
 C8   C2 #2      C1 #1      H1        3  20  20   5     0     -63.445     0.001   0.000   0.000   0.083
 C8   C2 #2      C3 #3      H3        3  20  20   5     0      61.974     0.000   0.000   0.000   0.083
 C8   O4 #12     C9 #13     H9        3   6   1   5     0      59.548     0.431   0.572   0.000  -0.304
 C8   O4 #12     C9 #13     H10       3   6   1   5     0     178.014    -0.001   0.572   0.000  -0.304
 C8   O4 #12     C9 #13     H11       3   6   1   5     0     -63.541     0.411   0.572   0.000  -0.304
 O3   C8 #10     C2 #2      H2        7   3  20   5     0      84.155    -0.046   0.000   0.000  -0.131
 O3   C8 #10     O4 #12     C9        7   3   6   1     0       3.476    -0.220   0.682   7.184  -0.935
 O4   C8 #10     C2 #2      H2        6   3  20   5     0     -93.922    -0.181   0.000   0.000  -0.300
 C10  C4 #4      C1 #1      H1        3  20  20   5     0      61.973     0.000   0.000   0.000   0.083
 C10  C4 #4      C3 #3      H3        3  20  20   5     0     -63.450     0.001   0.000   0.000   0.083
 C10  O6 #16     C11 #17    H12       3   6   1   5     0     178.011    -0.001   0.572   0.000  -0.304
 C10  O6 #16     C11 #17    H13       3   6   1   5     0     -63.538     0.411   0.572   0.000  -0.304
 C10  O6 #16     C11 #17    H14       3   6   1   5     0      59.549     0.431   0.572   0.000  -0.304
 O5   C10 #14    C4 #4      H4        7   3  20   5     0      84.152    -0.046   0.000   0.000  -0.131
 O5   C10 #14    O6 #16     C11       7   3   6   1     0       3.474    -0.220   0.682   7.184  -0.935
 O6   C10 #14    C4 #4      H4        6   3  20   5     0     -93.922    -0.181   0.000   0.000  -0.300
 H1   C1 #1      C2 #2      H2        5  20  20   5     0      68.386     0.020   0.000   0.000   0.424
 H1   C1 #1      C4 #4      H4        5  20  20   5     0     -68.248     0.019   0.000   0.000   0.424
 H2   C2 #2      C3 #3      H3        5  20  20   5     0     -68.249     0.019   0.000   0.000   0.424
 H3   C3 #3      C4 #4      H4        5  20  20   5     0      68.384     0.020   0.000   0.000   0.424
 H5   C6 #7      C7 #8      H7        5   1   1   5     0     -38.738    -0.202   0.284  -1.386   0.314
 H5   C6 #7      C7 #8      H8        5   1   1   5     0    -163.231    -0.053   0.284  -1.386   0.314
 H6   C6 #7      C7 #8      H7        5   1   1   5     0      85.755    -1.104   0.284  -1.386   0.314
 H6   C6 #7      C7 #8      H8        5   1   1   5     0     -38.739    -0.202   0.284  -1.386   0.314

   TOTAL TORSION STRAIN ENERGY =     4.3905


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

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
   -31.460    20.012    49.187   -29.175   -51.597     0.125

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 O1 #6      C2 #2       2.747    1.523    2.576   -1.053   -2.538  3.771  0.068 
 O1 #6      C4 #4       3.532   -0.053    0.155   -0.208   -1.982  3.771  0.068 
 C6 #7      C1 #1       3.710   -0.056    0.144   -0.200    0.000  3.938  0.068 
 C6 #7      C2 #2       4.100   -0.064    0.040   -0.104    1.187  3.938  0.068 
 C6 #7      C3 #3       3.567   -0.025    0.233   -0.258    0.000  3.938  0.068 
 C6 #7      C4 #4       4.452   -0.047    0.014   -0.061    1.095  3.938  0.068 
 C7 #8      C1 #1       3.567   -0.025    0.233   -0.258    0.000  3.938  0.068 
 C7 #8      C2 #2       4.452   -0.047    0.014   -0.061    1.095  3.938  0.068 
 C7 #8      C3 #3       3.710   -0.056    0.144   -0.200    0.000  3.938  0.068 
 C7 #8      C4 #4       4.100   -0.064    0.040   -0.104    1.187  3.938  0.068 
 O2 #9      C2 #2       3.532   -0.053    0.155   -0.208   -1.982  3.771  0.068 
 O2 #9      C4 #4       2.747    1.523    2.576   -1.053   -2.538  3.771  0.068 
 C8 #10     C4 #4       3.621   -0.035    0.208   -0.243    2.398  3.961  0.068 
 C8 #10     C5 #5       2.907    1.390    2.393   -1.003   28.976  3.961  0.068 
 C8 #10     O1 #6       2.668    2.288    3.603   -1.314  -43.827  3.799  0.067 
 C8 #10     C6 #7       4.060   -0.066    0.049   -0.115   15.089  3.961  0.068 
 C8 #10     O2 #9       4.345   -0.044    0.012   -0.056  -27.109  3.799  0.067 
 O3 #11     C1 #1       3.797   -0.066    0.056   -0.122    0.000  3.747  0.067 
 O3 #11     C3 #3       3.218    0.074    0.432   -0.358    0.000  3.747  0.067 
 O3 #11     C5 #5       3.627   -0.064    0.100   -0.164  -26.549  3.747  0.067 
 O3 #11     O1 #6       3.172   -0.019    0.285   -0.304   31.599  3.526  0.076 
 O4 #12     C1 #1       3.018    0.399    0.975   -0.576    0.000  3.771  0.068 
 O4 #12     C3 #3       3.734   -0.068    0.077   -0.145    0.000  3.771  0.068 
 O4 #12     C4 #4       4.306   -0.045    0.012   -0.057   -1.737  3.771  0.068 
 O4 #12     C5 #5       3.466   -0.040    0.196   -0.236  -20.949  3.771  0.068 
 O4 #12     O1 #6       3.027    0.116    0.552   -0.436   24.960  3.558  0.076 
 O4 #12     C6 #7       4.363   -0.042    0.010   -0.052   -9.060  3.771  0.068 
 C9 #13     C1 #1       4.396   -0.050    0.016   -0.066    0.000  3.938  0.068 
 C9 #13     C2 #2       3.717   -0.057    0.141   -0.198    0.981  3.938  0.068 
 C9 #13     O1 #6       3.793   -0.068    0.063   -0.131  -13.014  3.771  0.068 
 C9 #13     O3 #11      2.647    2.131    3.389   -1.257  -14.740  3.747  0.067 
 C10 #14    C2 #2       3.621   -0.035    0.208   -0.243    2.398  3.961  0.068 
 C10 #14    C5 #5       2.907    1.390    2.393   -1.003   28.976  3.961  0.068 
 C10 #14    O1 #6       4.345   -0.044    0.012   -0.056  -27.109  3.799  0.067 
 C10 #14    C7 #8       4.060   -0.066    0.049   -0.115   15.089  3.961  0.068 
 C10 #14    O2 #9       2.668    2.288    3.603   -1.314  -43.827  3.799  0.067 
 O5 #15     C1 #1       3.218    0.074    0.432   -0.358    0.000  3.747  0.067 
 O5 #15     C3 #3       3.797   -0.066    0.056   -0.122    0.000  3.747  0.067 
 O5 #15     C5 #5       3.627   -0.064    0.100   -0.164  -26.549  3.747  0.067 
 O5 #15     O2 #9       3.172   -0.019    0.285   -0.304   31.599  3.526  0.076 
 O6 #16     C1 #1       3.734   -0.068    0.077   -0.145    0.000  3.771  0.068 
 O6 #16     C2 #2       4.306   -0.045    0.012   -0.057   -1.737  3.771  0.068 
 O6 #16     C3 #3       3.018    0.400    0.976   -0.576    0.000  3.771  0.068 
 O6 #16     C5 #5       3.466   -0.040    0.196   -0.236  -20.949  3.771  0.068 
 O6 #16     C7 #8       4.363   -0.042    0.010   -0.052   -9.060  3.771  0.068 
 O6 #16     O2 #9       3.027    0.116    0.552   -0.436   24.960  3.558  0.076 
 C11 #17    C3 #3       4.396   -0.050    0.016   -0.066    0.000  3.938  0.068 
 C11 #17    C4 #4       3.717   -0.057    0.141   -0.198    0.981  3.938  0.068 
 C11 #17    O2 #9       3.793   -0.068    0.063   -0.131  -13.014  3.771  0.068 
 C11 #17    O5 #15      2.647    2.131    3.389   -1.257  -14.741  3.747  0.067 
 H1 #18     C3 #3       3.032    0.056    0.228   -0.171    0.000  3.599  0.028 
 H1 #18     O1 #6       3.161   -0.031    0.067   -0.098    0.000  3.325  0.035 
 H1 #18     O2 #9       3.170   -0.032    0.064   -0.096    0.000  3.325  0.035 
 H1 #18     C8 #10      3.282   -0.009    0.098   -0.106    0.000  3.633  0.027 
 H1 #18     O4 #12      3.118   -0.028    0.079   -0.107    0.000  3.325  0.035 
 H1 #18     C10 #14     3.250   -0.004    0.110   -0.113    0.000  3.633  0.027 
 H1 #18     O5 #15      3.372   -0.035    0.025   -0.060    0.000  3.280  0.036 
 H2 #19     C4 #4       2.387    1.719    2.510   -0.791    0.000  3.599  0.028 
 H2 #19     C5 #5       3.168    0.007    0.136   -0.129    0.000  3.599  0.028 
 H2 #19     O3 #11      2.920   -0.001    0.153   -0.154    0.000  3.280  0.036 
 H2 #19     O4 #12      2.921    0.011    0.175   -0.164    0.000  3.325  0.035 
 H2 #19     C10 #14     3.912   -0.023    0.011   -0.034    0.000  3.633  0.027 
 H2 #19     H1 #18      2.894   -0.021    0.030   -0.051    0.000  2.970  0.022 
 H3 #20     C1 #1       3.032    0.056    0.228   -0.171    0.000  3.599  0.028 
 H3 #20     O1 #6       3.170   -0.032    0.064   -0.096    0.000  3.325  0.035 
 H3 #20     O2 #9       3.161   -0.031    0.067   -0.098    0.000  3.325  0.035 
 H3 #20     C8 #10      3.250   -0.004    0.110   -0.113    0.000  3.633  0.027 
 H3 #20     O3 #11      3.372   -0.035    0.025   -0.060    0.000  3.280  0.036 
 H3 #20     C10 #14     3.282   -0.009    0.098   -0.106    0.000  3.633  0.027 
 H3 #20     O6 #16      3.117   -0.028    0.079   -0.107    0.000  3.325  0.035 
 H3 #20     H2 #19      2.890   -0.021    0.031   -0.052    0.000  2.970  0.022 
 H4 #21     C2 #2       2.387    1.719    2.510   -0.791    0.000  3.599  0.028 
 H4 #21     C5 #5       3.168    0.007    0.136   -0.129    0.000  3.599  0.028 
 H4 #21     C8 #10      3.912   -0.023    0.011   -0.034    0.000  3.633  0.027 
 H4 #21     O5 #15      2.920   -0.001    0.153   -0.154    0.000  3.280  0.036 
 H4 #21     O6 #16      2.921    0.011    0.175   -0.164    0.000  3.325  0.035 
 H4 #21     H1 #18      2.890   -0.021    0.031   -0.052    0.000  2.970  0.022 
 H4 #21     H2 #19      2.114    0.635    1.023   -0.388    0.000  2.970  0.022 
 H4 #21     H3 #20      2.894   -0.021    0.030   -0.051    0.000  2.970  0.022 
 H5 #22     C3 #3       3.665   -0.028    0.022   -0.050    0.000  3.599  0.028 
 H5 #22     C5 #5       2.800    0.262    0.548   -0.286    0.000  3.599  0.028 
 H5 #22     O2 #9       2.754    0.107    0.347   -0.240    0.000  3.325  0.035 
 H6 #23     C5 #5       3.233   -0.006    0.107   -0.113    0.000  3.599  0.028 
 H6 #23     O2 #9       3.261   -0.035    0.045   -0.080    0.000  3.325  0.035 
 H7 #24     C5 #5       3.233   -0.006    0.107   -0.113    0.000  3.599  0.028 
 H7 #24     O1 #6       3.261   -0.035    0.045   -0.080    0.000  3.325  0.035 
 H7 #24     H5 #22      2.440    0.077    0.232   -0.155    0.000  2.970  0.022 
 H7 #24     H6 #23      2.737   -0.013    0.060   -0.073    0.000  2.970  0.022 
 H8 #25     C1 #1       3.665   -0.028    0.022   -0.050    0.000  3.599  0.028 
 H8 #25     C5 #5       2.800    0.261    0.547   -0.286    0.000  3.599  0.028 
 H8 #25     O1 #6       2.754    0.107    0.347   -0.240    0.000  3.325  0.035 
 H8 #25     H5 #22      3.074   -0.021    0.014   -0.034    0.000  2.970  0.022 
 H8 #25     H6 #23      2.440    0.077    0.232   -0.155    0.000  2.970  0.022 
 H9 #26     O1 #6       3.440   -0.034    0.023   -0.056    0.000  3.325  0.035 
 H9 #26     C8 #10      2.633    0.657    1.097   -0.440    0.000  3.633  0.027 
 H9 #26     O3 #11      2.638    0.196    0.493   -0.297    0.000  3.280  0.036 
 H10 #27    C8 #10      3.261   -0.005    0.106   -0.111    0.000  3.633  0.027 
 H11 #28    C8 #10      2.660    0.580    0.992   -0.412    0.000  3.633  0.027 
 H11 #28    O3 #11      2.649    0.182    0.472   -0.290    0.000  3.280  0.036 
 H12 #29    C10 #14     3.261   -0.005    0.106   -0.111    0.000  3.633  0.027 
 H13 #30    C10 #14     2.660    0.580    0.992   -0.412    0.000  3.633  0.027 
 H13 #30    O5 #15      2.649    0.182    0.472   -0.290    0.000  3.280  0.036 
 H14 #31    O2 #9       3.440   -0.034    0.023   -0.056    0.000  3.325  0.035 
 H14 #31    C10 #14     2.633    0.657    1.097   -0.440    0.000  3.633  0.027 
 H14 #31    O5 #15      2.638    0.196    0.493   -0.297    0.000  3.280  0.036 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


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

 New Subject Molecule:
                                                                       9832115511

 
 
 New Structure Name/Conformational Index: CIXWAH

 RING  1 HAS   2 SUBRINGS
       PI PAIR ON O OR S           2
       PI PAIR ON O OR S           4
 SUBRING  1 has  4 PI electrons
 SUBRING  2 has  0 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>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 O1 #1         6    O2 #2         6    O3 #3         7    O4 #4         6
 C1 #5         1    C2 #6         1    C3 #7         1    C4 #8         1
 C5 #9         1    C6 #10        1    C7 #11        3    H1 #12       21
 H11 #13       5    H12 #14       5    H2 #15        5    H31 #16       5
 H32 #17       5    H4 #18        5    H51 #19       5    H52 #20       5
 H6 #21        5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 O1 #1       OR     O2 #2       OC=O   O3 #3       O=CO   O4 #4       OC=O
 C1 #5       CR     C2 #6       CR     C3 #7       CR     C4 #8       CR  
 C5 #9       CR     C6 #10      CR     C7 #11      COOO   H1 #12      HOR 
 H11 #13     HC     H12 #14     HC     H2 #15      HC     H31 #16     HC  
 H32 #17     HC     H4 #18      HC     H51 #19     HC     H52 #20     HC  
 H6 #21      HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 O1 #1     -0.680    O2 #2     -0.430    O3 #3     -0.570    O4 #4     -0.430
 C1 #5      0.000    C2 #6      0.280    C3 #7      0.000    C4 #8      0.280
 C5 #9      0.000    C6 #10     0.280    C7 #11     0.870    H1 #12     0.400
 H11 #13    0.000    H12 #14    0.000    H2 #15     0.000    H31 #16    0.000
 H32 #17    0.000    H4 #18     0.000    H51 #19    0.000    H52 #20    0.000
 H6 #21     0.000
 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
 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    H1 #12     0.000
 H11 #13    0.000    H12 #14    0.000    H2 #15     0.000    H31 #16    0.000
 H32 #17    0.000    H4 #18     0.000    H51 #19    0.000    H52 #20    0.000
 H6 #21     0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)    -15.95417
 
 Bond Stretching          1.05274
 Angle Bending           13.26799
 Out-of-Plane Bending     0.04479
 Stretch-Bend             0.19683
 Bond Torsion
     Rotatable Bonds      0.42604
     Ring Bonds           0.32597
     Total Torsion        0.75201
 Nonbonded
     vdW Repulsion       35.42904
     vdW Attraction     -21.65724
     Net vdW             13.77180
 Electrostatic          -45.04032
 
     RMS gradient =  1.84E-02 Kcal/A
 OPTIMOL>  # anal
 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      C4 #8          6    1     0      1.423    1.418    0.005     0.009     5.047
 O1 #1      H1 #12         6   21     0      0.973    0.972    0.001     0.001     7.794
 O2 #2      C6 #10         6    1     0      1.436    1.418    0.018     0.110     5.047
 O2 #2      C7 #11         6    3     0      1.366    1.355    0.011     0.045     5.801
 O3 #3      C7 #11         7    3     0      1.224    1.222    0.002     0.004    12.950
 O4 #4      C2 #6          6    1     0      1.436    1.418    0.018     0.110     5.047
 O4 #4      C7 #11         6    3     0      1.364    1.355    0.009     0.030     5.801
 C1 #5      C2 #6          1    1     0      1.508    1.508    0.000     0.000     4.258
 C1 #5      C6 #10         1    1     0      1.508    1.508    0.000     0.000     4.258
 C1 #5      H11 #13        1    5     0      1.097    1.093    0.004     0.005     4.766
 C1 #5      H12 #14        1    5     0      1.095    1.093    0.002     0.001     4.766
 C2 #6      C3 #7          1    1     0      1.535    1.508    0.027     0.208     4.258
 C2 #6      H2 #15         1    5     0      1.096    1.093    0.003     0.003     4.766
 C3 #7      C4 #8          1    1     0      1.531    1.508    0.023     0.157     4.258
 C3 #7      H31 #16        1    5     0      1.097    1.093    0.004     0.005     4.766
 C3 #7      H32 #17        1    5     0      1.097    1.093    0.004     0.005     4.766
 C4 #8      C5 #9          1    1     0      1.531    1.508    0.023     0.152     4.258
 C4 #8      H4 #18         1    5     0      1.096    1.093    0.003     0.003     4.766
 C5 #9      C6 #10         1    1     0      1.534    1.508    0.026     0.192     4.258
 C5 #9      H51 #19        1    5     0      1.096    1.093    0.003     0.004     4.766
 C5 #9      H52 #20        1    5     0      1.097    1.093    0.004     0.005     4.766
 C6 #10     H6 #21         1    5     0      1.096    1.093    0.003     0.003     4.766

      TOTAL BOND STRAIN ENERGY =     1.0527


 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
 -------------------------------------------------------------------------------------------------
 C4   O1 #1      H1     1    6   21    0     108.694    106.503      2.191      0.082      0.793
 C6   O2 #2      C7     1    6    3    0     123.017    108.055     14.962      4.056      0.923
 C2   O4 #4      C7     1    6    3    0     122.937    108.055     14.882      4.016      0.923
 C2   C1 #5      C6     1    1    1    0     105.071    109.608     -4.537      0.396      0.851
 C2   C1 #5      H11    1    1    5    0     109.715    110.549     -0.834      0.010      0.636
 C2   C1 #5      H12    1    1    5    0     111.911    110.549      1.362      0.026      0.636
 C6   C1 #5      H11    1    1    5    0     109.693    110.549     -0.856      0.010      0.636
 C6   C1 #5      H12    1    1    5    0     111.882    110.549      1.333      0.025      0.636
 H11  C1 #5      H12    5    1    5    0     108.523    108.836     -0.313      0.001      0.516
 O4   C2 #6      C1     6    1    1    0     109.429    108.133      1.296      0.036      0.992
 O4   C2 #6      C3     6    1    1    0     111.057    108.133      2.924      0.182      0.992
 O4   C2 #6      H2     6    1    5    0     106.423    108.577     -2.154      0.081      0.781
 C1   C2 #6      C3     1    1    1    0     112.007    109.608      2.399      0.106      0.851
 C1   C2 #6      H2     1    1    5    0     109.135    110.549     -1.414      0.028      0.636
 C3   C2 #6      H2     1    1    5    0     108.614    110.549     -1.935      0.053      0.636
 C2   C3 #7      C4     1    1    1    0     113.455    109.608      3.847      0.269      0.851
 C2   C3 #7      H31    1    1    5    0     109.035    110.549     -1.514      0.032      0.636
 C2   C3 #7      H32    1    1    5    0     108.302    110.549     -2.247      0.071      0.636
 C4   C3 #7      H31    1    1    5    0     109.309    110.549     -1.240      0.022      0.636
 C4   C3 #7      H32    1    1    5    0     108.632    110.549     -1.917      0.052      0.636
 H31  C3 #7      H32    5    1    5    0     107.964    108.836     -0.872      0.009      0.516
 O1   C4 #8      C3     6    1    1    0     108.658    108.133      0.525      0.006      0.992
 O1   C4 #8      C5     6    1    1    0     110.285    108.133      2.152      0.099      0.992
 O1   C4 #8      H4     6    1    5    0     106.307    108.577     -2.270      0.090      0.781
 C3   C4 #8      C5     1    1    1    0     112.575    109.608      2.967      0.161      0.851
 C3   C4 #8      H4     1    1    5    0     109.181    110.549     -1.368      0.026      0.636
 C5   C4 #8      H4     1    1    5    0     109.632    110.549     -0.917      0.012      0.636
 C4   C5 #9      C6     1    1    1    0     113.166    109.608      3.558      0.230      0.851
 C4   C5 #9      H51    1    1    5    0     109.463    110.549     -1.086      0.017      0.636
 C4   C5 #9      H52    1    1    5    0     108.703    110.549     -1.846      0.048      0.636
 C6   C5 #9      H51    1    1    5    0     109.064    110.549     -1.485      0.031      0.636
 C6   C5 #9      H52    1    1    5    0     108.401    110.549     -2.148      0.065      0.636
 H51  C5 #9      H52    5    1    5    0     107.907    108.836     -0.929      0.010      0.516
 O2   C6 #10     C1     6    1    1    0     109.895    108.133      1.762      0.067      0.992
 O2   C6 #10     C5     6    1    1    0     110.380    108.133      2.247      0.108      0.992
 O2   C6 #10     H6     6    1    5    0     106.531    108.577     -2.046      0.073      0.781
 C1   C6 #10     C5     1    1    1    0     112.008    109.608      2.400      0.106      0.851
 C1   C6 #10     H6     1    1    5    0     109.169    110.549     -1.380      0.027      0.636
 C5   C6 #10     H6     1    1    5    0     108.691    110.549     -1.858      0.049      0.636
 O2   C7 #11     O3     6    3    7    0     121.368    124.425     -3.057      0.242      1.155
 O2   C7 #11     O4     6    3    6    0     116.789    109.094      7.695      2.061      1.678
 O3   C7 #11     O4     7    3    6    0     121.790    124.425     -2.635      0.179      1.155

     TOTAL ANGLE STRAIN ENERGY =    13.2680


 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
 -------------------------------------------------------------------------------------------------
 C4   O1 #1      H1     1    6   21    0     108.694      2.191      0.005      0.007      0.256
 H1   O1 #1      C4    21    6    1    0     108.694      2.191      0.001      0.001      0.143
 C6   O2 #2      C7     1    6    3    0     123.017     14.962      0.018     -0.102     -0.153
 C7   O2 #2      C6     3    6    1    0     123.017     14.962      0.011      0.100      0.252
 C2   O4 #4      C7     1    6    3    0     122.937     14.882      0.018     -0.101     -0.153
 C7   O4 #4      C2     3    6    1    0     122.937     14.882      0.009      0.081      0.252
 C2   C1 #5      C6     1    1    1    0     105.071     -4.537      0.000     -0.001      0.206
 C6   C1 #5      C2     1    1    1    0     105.071     -4.537      0.000     -0.001      0.206
 C2   C1 #5      H11    1    1    5    0     109.715     -0.834      0.000      0.000      0.227
 H11  C1 #5      C2     5    1    1    0     109.715     -0.834      0.004     -0.001      0.070
 C2   C1 #5      H12    1    1    5    0     111.911      1.362      0.000      0.000      0.227
 H12  C1 #5      C2     5    1    1    0     111.911      1.362      0.002      0.000      0.070
 C6   C1 #5      H11    1    1    5    0     109.693     -0.856      0.000      0.000      0.227
 H11  C1 #5      C6     5    1    1    0     109.693     -0.856      0.004     -0.001      0.070
 C6   C1 #5      H12    1    1    5    0     111.882      1.333      0.000      0.000      0.227
 H12  C1 #5      C6     5    1    1    0     111.882      1.333      0.002      0.000      0.070
 H11  C1 #5      H12    5    1    5    0     108.523     -0.313      0.004      0.000      0.115
 H12  C1 #5      H11    5    1    5    0     108.523     -0.313      0.002      0.000      0.115
 O4   C2 #6      C1     6    1    1    0     109.429      1.296      0.018      0.024      0.417
 C1   C2 #6      O4     1    1    6    0     109.429      1.296      0.000      0.000      0.173
 O4   C2 #6      C3     6    1    1    0     111.057      2.924      0.018      0.054      0.417
 C3   C2 #6      O4     1    1    6    0     111.057      2.924      0.027      0.034      0.173
 O4   C2 #6      H2     6    1    5    0     106.423     -2.154      0.018     -0.042      0.436
 H2   C2 #6      O4     5    1    6    0     106.423     -2.154      0.003      0.000      0.013
 C1   C2 #6      C3     1    1    1    0     112.007      2.399      0.000      0.000      0.206
 C3   C2 #6      C1     1    1    1    0     112.007      2.399      0.027      0.033      0.206
 C1   C2 #6      H2     1    1    5    0     109.135     -1.414      0.000      0.000      0.227
 H2   C2 #6      C1     5    1    1    0     109.135     -1.414      0.003     -0.001      0.070
 C3   C2 #6      H2     1    1    5    0     108.614     -1.935      0.027     -0.030      0.227
 H2   C2 #6      C3     5    1    1    0     108.614     -1.935      0.003     -0.001      0.070
 C2   C3 #7      C4     1    1    1    0     113.455      3.847      0.027      0.053      0.206
 C4   C3 #7      C2     1    1    1    0     113.455      3.847      0.023      0.046      0.206
 C2   C3 #7      H31    1    1    5    0     109.035     -1.514      0.027     -0.023      0.227
 H31  C3 #7      C2     5    1    1    0     109.035     -1.514      0.004     -0.001      0.070
 C2   C3 #7      H32    1    1    5    0     108.302     -2.247      0.027     -0.034      0.227
 H32  C3 #7      C2     5    1    1    0     108.302     -2.247      0.004     -0.002      0.070
 C4   C3 #7      H31    1    1    5    0     109.309     -1.240      0.023     -0.016      0.227
 H31  C3 #7      C4     5    1    1    0     109.309     -1.240      0.004     -0.001      0.070
 C4   C3 #7      H32    1    1    5    0     108.632     -1.917      0.023     -0.025      0.227
 H32  C3 #7      C4     5    1    1    0     108.632     -1.917      0.004     -0.001      0.070
 H31  C3 #7      H32    5    1    5    0     107.964     -0.872      0.004     -0.001      0.115
 H32  C3 #7      H31    5    1    5    0     107.964     -0.872      0.004     -0.001      0.115
 O1   C4 #8      C3     6    1    1    0     108.658      0.525      0.005      0.003      0.417
 C3   C4 #8      O1     1    1    6    0     108.658      0.525      0.023      0.005      0.173
 O1   C4 #8      C5     6    1    1    0     110.285      2.152      0.005      0.011      0.417
 C5   C4 #8      O1     1    1    6    0     110.285      2.152      0.023      0.021      0.173
 O1   C4 #8      H4     6    1    5    0     106.307     -2.270      0.005     -0.012      0.436
 H4   C4 #8      O1     5    1    6    0     106.307     -2.270      0.003      0.000      0.013
 C3   C4 #8      C5     1    1    1    0     112.575      2.967      0.023      0.036      0.206
 C5   C4 #8      C3     1    1    1    0     112.575      2.967      0.023      0.035      0.206
 C3   C4 #8      H4     1    1    5    0     109.181     -1.368      0.023     -0.018      0.227
 H4   C4 #8      C3     5    1    1    0     109.181     -1.368      0.003     -0.001      0.070
 C5   C4 #8      H4     1    1    5    0     109.632     -0.917      0.023     -0.012      0.227
 H4   C4 #8      C5     5    1    1    0     109.632     -0.917      0.003      0.000      0.070
 C4   C5 #9      C6     1    1    1    0     113.166      3.558      0.023      0.042      0.206
 C6   C5 #9      C4     1    1    1    0     113.166      3.558      0.026      0.047      0.206
 C4   C5 #9      H51    1    1    5    0     109.463     -1.086      0.023     -0.014      0.227
 H51  C5 #9      C4     5    1    1    0     109.463     -1.086      0.003     -0.001      0.070
 C4   C5 #9      H52    1    1    5    0     108.703     -1.846      0.023     -0.024      0.227
 H52  C5 #9      C4     5    1    1    0     108.703     -1.846      0.004     -0.001      0.070
 C6   C5 #9      H51    1    1    5    0     109.064     -1.485      0.026     -0.022      0.227
 H51  C5 #9      C6     5    1    1    0     109.064     -1.485      0.003     -0.001      0.070
 C6   C5 #9      H52    1    1    5    0     108.401     -2.148      0.026     -0.031      0.227
 H52  C5 #9      C6     5    1    1    0     108.401     -2.148      0.004     -0.002      0.070
 H51  C5 #9      H52    5    1    5    0     107.907     -0.929      0.003     -0.001      0.115
 H52  C5 #9      H51    5    1    5    0     107.907     -0.929      0.004     -0.001      0.115
 O2   C6 #10     C1     6    1    1    0     109.895      1.762      0.018      0.033      0.417
 C1   C6 #10     O2     1    1    6    0     109.895      1.762      0.000      0.000      0.173
 O2   C6 #10     C5     6    1    1    0     110.380      2.247      0.018      0.042      0.417
 C5   C6 #10     O2     1    1    6    0     110.380      2.247      0.026      0.025      0.173
 O2   C6 #10     H6     6    1    5    0     106.531     -2.046      0.018     -0.040      0.436
 H6   C6 #10     O2     5    1    6    0     106.531     -2.046      0.003      0.000      0.013
 C1   C6 #10     C5     1    1    1    0     112.008      2.400      0.000      0.001      0.206
 C5   C6 #10     C1     1    1    1    0     112.008      2.400      0.026      0.032      0.206
 C1   C6 #10     H6     1    1    5    0     109.169     -1.380      0.000      0.000      0.227
 H6   C6 #10     C1     5    1    1    0     109.169     -1.380      0.003     -0.001      0.070
 C5   C6 #10     H6     1    1    5    0     108.691     -1.858      0.026     -0.027      0.227
 H6   C6 #10     C5     5    1    1    0     108.691     -1.858      0.003     -0.001      0.070
 O2   C7 #11     O3     6    3    7    0     121.368     -3.057      0.011     -0.040      0.494
 O3   C7 #11     O2     7    3    6    0     121.368     -3.057      0.002     -0.010      0.578
 O2   C7 #11     O4     6    3    6    0     116.789      7.695      0.011      0.061      0.300
 O4   C7 #11     O2     6    3    6    0     116.789      7.695      0.009      0.050      0.300
 O3   C7 #11     O4     7    3    6    0     121.790     -2.635      0.002     -0.008      0.578
 O4   C7 #11     O3     6    3    7    0     121.790     -2.635      0.009     -0.028      0.494

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.1968


 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
 --------------------------------------------------------------------------------
 O2   C7   O3   O4 #4          6  3  7  6         2.318       0.015      0.130
 O2   C7   O4   O3 #3          6  3  6  7        -2.217       0.014      0.130
 O3   C7   O4   O2 #2          7  3  6  6         2.329       0.015      0.130

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0448


 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   C4 #8      C3 #7      C2        6   1   1   1     0     -80.612     1.436  -0.688   1.757   0.477
 O1   C4 #8      C3 #7      H31       6   1   1   5     0      41.307    -0.044  -0.654   1.072   0.279
 O1   C4 #8      C3 #7      H32       6   1   1   5     0     158.889     0.194  -0.654   1.072   0.279
 O1   C4 #8      C5 #9      C6        6   1   1   1     0      79.410     1.403  -0.688   1.757   0.477
 O1   C4 #8      C5 #9      H51       6   1   1   5     0     -42.461    -0.025  -0.654   1.072   0.279
 O1   C4 #8      C5 #9      H52       6   1   1   5     0    -160.102     0.174  -0.654   1.072   0.279
 O2   C6 #10     C1 #5      C2        6   1   1   1     0      58.896     0.767  -0.688   1.757   0.477
 O2   C6 #10     C1 #5      H11       6   1   1   5     0     -58.973     0.292  -0.654   1.072   0.279
 O2   C6 #10     C1 #5      H12       6   1   1   5     0    -179.462     0.000  -0.654   1.072   0.279
 O2   C6 #10     C5 #9      C4        6   1   1   1     0     -67.439     1.040  -0.688   1.757   0.477
 O2   C6 #10     C5 #9      H51       6   1   1   5     0      54.655     0.203  -0.654   1.072   0.279
 O2   C6 #10     C5 #9      H52       6   1   1   5     0     171.901     0.030  -0.654   1.072   0.279
 O2   C7 #11     O4 #4      C2        6   3   6   1     0      -3.172     0.017   0.000   5.500   0.000
 O3   C7 #11     O2 #2      C6        7   3   6   1     0     179.283     0.001   0.682   7.184  -0.935
 O3   C7 #11     O4 #4      C2        7   3   6   1     0     179.437     0.001   0.682   7.184  -0.935
 O4   C2 #6      C1 #5      C6        6   1   1   1     0     -59.904     0.799  -0.688   1.757   0.477
 O4   C2 #6      C1 #5      H11       6   1   1   5     0      57.949     0.270  -0.654   1.072   0.279
 O4   C2 #6      C1 #5      H12       6   1   1   5     0     178.472     0.001  -0.654   1.072   0.279
 O4   C2 #6      C3 #7      C4        6   1   1   1     0      68.064     1.060  -0.688   1.757   0.477
 O4   C2 #6      C3 #7      H31       6   1   1   5     0     -54.008     0.189  -0.654   1.072   0.279
 O4   C2 #6      C3 #7      H32       6   1   1   5     0    -171.250     0.035  -0.654   1.072   0.279
 O4   C7 #11     O2 #2      C6        6   3   6   1     0       1.880     0.006   0.000   5.500   0.000
 C1   C2 #6      O4 #4      C7        1   1   6   3     0      34.079    -0.374  -0.547   0.000   0.320
 C1   C2 #6      C3 #7      C4        1   1   1   1     0     -54.623     0.541   0.103   0.681   0.332
 C1   C2 #6      C3 #7      H31       1   1   1   5     0    -176.695     0.000   0.639  -0.630   0.264
 C1   C2 #6      C3 #7      H32       1   1   1   5     0      66.063    -0.071   0.639  -0.630   0.264
 C1   C6 #10     O2 #2      C7        1   1   6   3     0     -31.731    -0.361  -0.547   0.000   0.320
 C1   C6 #10     C5 #9      C4        1   1   1   1     0      55.361     0.547   0.103   0.681   0.332
 C1   C6 #10     C5 #9      H51       1   1   1   5     0     177.456     0.000   0.639  -0.630   0.264
 C1   C6 #10     C5 #9      H52       1   1   1   5     0     -65.298    -0.062   0.639  -0.630   0.264
 C2   C1 #5      C6 #10     C5        1   1   1   1     0     -64.180     0.630   0.103   0.681   0.332
 C2   C1 #5      C6 #10     H6        1   1   1   5     0     175.393     0.001   0.639  -0.630   0.264
 C2   C3 #7      C4 #8      C5        1   1   1   1     0      41.845     0.462   0.103   0.681   0.332
 C2   C3 #7      C4 #8      H4        1   1   1   5     0     163.842     0.008   0.639  -0.630   0.264
 C3   C2 #6      O4 #4      C7        1   1   6   3     0     -90.085    -0.112  -0.547   0.000   0.320
 C3   C2 #6      C1 #5      C6        1   1   1   1     0      63.703     0.625   0.103   0.681   0.332
 C3   C2 #6      C1 #5      H11       1   1   1   5     0    -178.444     0.000   0.639  -0.630   0.264
 C3   C2 #6      C1 #5      H12       1   1   1   5     0     -57.921     0.038   0.639  -0.630   0.264
 C3   C4 #8      O1 #1      H1        1   1   6  21     0    -178.409     0.001   0.000   0.270   0.237
 C3   C4 #8      C5 #9      C6        1   1   1   1     0     -42.126     0.464   0.103   0.681   0.332
 C3   C4 #8      C5 #9      H51       1   1   1   5     0    -163.998     0.008   0.639  -0.630   0.264
 C3   C4 #8      C5 #9      H52       1   1   1   5     0      78.362    -0.164   0.639  -0.630   0.264
 C4   C3 #7      C2 #6      H2        1   1   1   5     0    -175.233     0.001   0.639  -0.630   0.264
 C4   C5 #9      C6 #10     H6        1   1   1   5     0     176.066     0.001   0.639  -0.630   0.264
 C5   C4 #8      O1 #1      H1        1   1   6  21     0      57.757     0.194   0.000   0.270   0.237
 C5   C4 #8      C3 #7      H31       1   1   1   5     0     163.764     0.008   0.639  -0.630   0.264
 C5   C4 #8      C3 #7      H32       1   1   1   5     0     -78.654    -0.165   0.639  -0.630   0.264
 C5   C6 #10     O2 #2      C7        1   1   6   3     0      92.296    -0.083  -0.547   0.000   0.320
 C5   C6 #10     C1 #5      H11       1   1   1   5     0     177.952     0.000   0.639  -0.630   0.264
 C5   C6 #10     C1 #5      H12       1   1   1   5     0      57.463     0.045   0.639  -0.630   0.264
 C6   C1 #5      C2 #6      H2        1   1   1   5     0    -175.990     0.001   0.639  -0.630   0.264
 C6   C5 #9      C4 #8      H4        1   1   1   5     0    -163.867     0.008   0.639  -0.630   0.264
 C7   O2 #2      C6 #10     H6        3   6   1   5     0    -149.873    -0.114   0.572   0.000  -0.304
 C7   O4 #4      C2 #6      H2        3   6   1   5     0     151.876    -0.103   0.572   0.000  -0.304
 H1   O1 #1      C4 #8      H4       21   6   1   5     0     -61.016     0.231   0.596  -0.276   0.346
 H11  C1 #5      C2 #6      H2        5   1   1   5     0     -58.136    -0.782   0.284  -1.386   0.314
 H11  C1 #5      C6 #10     H6        5   1   1   5     0      57.525    -0.767   0.284  -1.386   0.314
 H12  C1 #5      C2 #6      H2        5   1   1   5     0      62.387    -0.879   0.284  -1.386   0.314
 H12  C1 #5      C6 #10     H6        5   1   1   5     0     -62.965    -0.891   0.284  -1.386   0.314
 H2   C2 #6      C3 #7      H31       5   1   1   5     0      62.695    -0.886   0.284  -1.386   0.314
 H2   C2 #6      C3 #7      H32       5   1   1   5     0     -54.548    -0.689   0.284  -1.386   0.314
 H31  C3 #7      C4 #8      H4        5   1   1   5     0     -74.239    -1.062   0.284  -1.386   0.314
 H32  C3 #7      C4 #8      H4        5   1   1   5     0      43.343    -0.352   0.284  -1.386   0.314
 H4   C4 #8      C5 #9      H51       5   1   1   5     0      74.261    -1.062   0.284  -1.386   0.314
 H4   C4 #8      C5 #9      H52       5   1   1   5     0     -43.379    -0.353   0.284  -1.386   0.314
 H51  C5 #9      C6 #10     H6        5   1   1   5     0     -61.839    -0.868   0.284  -1.386   0.314
 H52  C5 #9      C6 #10     H6        5   1   1   5     0      55.407    -0.712   0.284  -1.386   0.314

   TOTAL TORSION STRAIN ENERGY =     0.7520


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

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
   -30.842    13.772    35.429   -21.657   -45.040     0.426

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 O2 #2      O1 #1       2.977    0.182    0.668   -0.486   32.074  3.558  0.076 
 O3 #3      O1 #1       3.560   -0.076    0.067   -0.143   35.650  3.526  0.076 
 O4 #4      O1 #1       2.993    0.159    0.628   -0.469   31.904  3.558  0.076 
 C1 #5      O1 #1       3.814   -0.067    0.059   -0.126    0.000  3.771  0.068 
 C1 #5      O3 #3       3.986   -0.059    0.030   -0.089    0.000  3.747  0.067 
 C2 #6      O1 #1       3.151    0.168    0.605   -0.437  -14.816  3.771  0.068 
 C2 #6      O2 #2       2.761    1.436    2.457   -1.021  -10.669  3.771  0.068 
 C2 #6      O3 #3       3.581   -0.061    0.118   -0.179  -10.948  3.747  0.067 
 C3 #7      O2 #2       3.438   -0.032    0.215   -0.248    0.000  3.771  0.068 
 C4 #8      O2 #2       3.047    0.337    0.879   -0.542   -9.681  3.771  0.068 
 C4 #8      O3 #3       4.283   -0.044    0.012   -0.055  -12.231  3.747  0.067 
 C4 #8      O4 #4       3.072    0.289    0.803   -0.514   -9.604  3.771  0.068 
 C4 #8      C1 #5       2.999    0.858    1.649   -0.791    0.000  3.938  0.068 
 C5 #9      O4 #4       3.459   -0.038    0.200   -0.239    0.000  3.771  0.068 
 C5 #9      C2 #6       2.910    1.278    2.238   -0.961    0.000  3.938  0.068 
 C6 #10     O1 #1       3.159    0.157    0.586   -0.429  -14.776  3.771  0.068 
 C6 #10     O3 #3       3.580   -0.061    0.119   -0.179  -10.951  3.747  0.067 
 C6 #10     O4 #4       2.763    1.423    2.439   -1.016  -10.661  3.771  0.068 
 C6 #10     C3 #7       2.905    1.304    2.275   -0.971    0.000  3.938  0.068 
 C7 #11     O1 #1       2.912    0.779    1.531   -0.753  -66.332  3.799  0.067 
 C7 #11     C1 #5       2.795    2.195    3.483   -1.288    0.000  3.961  0.068 
 C7 #11     C3 #7       3.288    0.196    0.650   -0.455    0.000  3.961  0.068 
 C7 #11     C4 #8       3.297    0.184    0.631   -0.447   24.171  3.961  0.068 
 C7 #11     C5 #9       3.298    0.183    0.629   -0.446    0.000  3.961  0.068 
 H1 #12     C3 #7       3.252   -0.033    0.036   -0.069    0.000  3.276  0.033 
 H1 #12     C5 #9       2.575    0.262    0.577   -0.315    0.000  3.276  0.033 
 H1 #12     C6 #10      3.497   -0.029    0.014   -0.043   10.485  3.276  0.033 
 H1 #12     C7 #11      3.459   -0.030    0.018   -0.048   32.928  3.299  0.033 
 H11 #13    O2 #2       2.656    0.216    0.519   -0.304    0.000  3.325  0.035 
 H11 #13    O4 #4       2.639    0.239    0.555   -0.316    0.000  3.325  0.035 
 H11 #13    C3 #7       3.471   -0.027    0.044   -0.071    0.000  3.599  0.028 
 H11 #13    C5 #9       3.470   -0.027    0.045   -0.071    0.000  3.599  0.028 
 H11 #13    C7 #11      2.921    0.150    0.376   -0.226    0.000  3.633  0.027 
 H12 #14    O2 #2       3.374   -0.035    0.029   -0.064    0.000  3.325  0.035 
 H12 #14    O4 #4       3.369   -0.035    0.030   -0.065    0.000  3.325  0.035 
 H12 #14    C3 #7       2.781    0.290    0.589   -0.299    0.000  3.599  0.028 
 H12 #14    C4 #8       3.311   -0.017    0.080   -0.097    0.000  3.599  0.028 
 H12 #14    C5 #9       2.776    0.297    0.599   -0.302    0.000  3.599  0.028 
 H12 #14    C7 #11      3.867   -0.024    0.012   -0.036    0.000  3.633  0.027 
 H2 #15     C4 #8       3.490   -0.027    0.042   -0.069    0.000  3.599  0.028 
 H2 #15     C6 #10      3.363   -0.021    0.066   -0.087    0.000  3.599  0.028 
 H2 #15     C7 #11      3.274   -0.008    0.100   -0.108    0.000  3.633  0.027 
 H2 #15     H11 #13     2.453    0.070    0.219   -0.150    0.000  2.970  0.022 
 H2 #15     H12 #14     2.512    0.039    0.167   -0.128    0.000  2.970  0.022 
 H31 #16    O1 #1       2.512    0.498    0.932   -0.434    0.000  3.325  0.035 
 H31 #16    O4 #4       2.653    0.219    0.525   -0.306    0.000  3.325  0.035 
 H31 #16    C1 #5       3.459   -0.026    0.046   -0.073    0.000  3.599  0.028 
 H31 #16    C5 #9       3.469   -0.027    0.045   -0.071    0.000  3.599  0.028 
 H31 #16    C6 #10      3.849   -0.024    0.012   -0.036    0.000  3.599  0.028 
 H31 #16    C7 #11      3.622   -0.027    0.029   -0.056    0.000  3.633  0.027 
 H31 #16    H2 #15      2.489    0.050    0.186   -0.136    0.000  2.970  0.022 
 H32 #17    O1 #1       3.313   -0.035    0.037   -0.072    0.000  3.325  0.035 
 H32 #17    O4 #4       3.373   -0.035    0.029   -0.064    0.000  3.325  0.035 
 H32 #17    C1 #5       2.799    0.263    0.549   -0.287    0.000  3.599  0.028 
 H32 #17    C5 #9       2.932    0.120    0.332   -0.212    0.000  3.599  0.028 
 H32 #17    C6 #10      3.402   -0.024    0.057   -0.081    0.000  3.599  0.028 
 H32 #17    H12 #14     2.614    0.006    0.105   -0.099    0.000  2.970  0.022 
 H32 #17    H2 #15      2.424    0.089    0.250   -0.161    0.000  2.970  0.022 
 H4 #18     C1 #5       3.896   -0.023    0.010   -0.033    0.000  3.599  0.028 
 H4 #18     C2 #6       3.480   -0.027    0.043   -0.070    0.000  3.599  0.028 
 H4 #18     C6 #10      3.480   -0.027    0.043   -0.070    0.000  3.599  0.028 
 H4 #18     H1 #12      2.278    0.088    0.246   -0.159    0.000  2.792  0.021 
 H4 #18     H31 #16     2.577    0.015    0.124   -0.109    0.000  2.970  0.022 
 H4 #18     H32 #17     2.369    0.135    0.322   -0.187    0.000  2.970  0.022 
 H51 #19    O1 #1       2.554    0.396    0.786   -0.390    0.000  3.325  0.035 
 H51 #19    O2 #2       2.644    0.232    0.544   -0.312    0.000  3.325  0.035 
 H51 #19    C1 #5       3.459   -0.026    0.046   -0.073    0.000  3.599  0.028 
 H51 #19    C2 #6       3.857   -0.024    0.011   -0.036    0.000  3.599  0.028 
 H51 #19    C3 #7       3.471   -0.027    0.044   -0.071    0.000  3.599  0.028 
 H51 #19    C7 #11      3.641   -0.027    0.027   -0.054    0.000  3.633  0.027 
 H51 #19    H1 #12      2.286    0.082    0.237   -0.155    0.000  2.792  0.021 
 H51 #19    H4 #18      2.585    0.013    0.120   -0.107    0.000  2.970  0.022 
 H52 #20    O1 #1       3.334   -0.035    0.034   -0.069    0.000  3.325  0.035 
 H52 #20    O2 #2       3.366   -0.035    0.030   -0.065    0.000  3.325  0.035 
 H52 #20    C1 #5       2.793    0.271    0.561   -0.290    0.000  3.599  0.028 
 H52 #20    C2 #6       3.400   -0.024    0.058   -0.081    0.000  3.599  0.028 
 H52 #20    C3 #7       2.931    0.121    0.334   -0.213    0.000  3.599  0.028 
 H52 #20    H12 #14     2.603    0.008    0.110   -0.102    0.000  2.970  0.022 
 H52 #20    H32 #17     2.901   -0.021    0.029   -0.050    0.000  2.970  0.022 
 H52 #20    H4 #18      2.377    0.127    0.310   -0.183    0.000  2.970  0.022 
 H6 #21     C2 #6       3.363   -0.021    0.066   -0.087    0.000  3.599  0.028 
 H6 #21     C4 #8       3.487   -0.027    0.042   -0.069    0.000  3.599  0.028 
 H6 #21     C7 #11      3.271   -0.007    0.102   -0.109    0.000  3.633  0.027 
 H6 #21     H11 #13     2.449    0.072    0.223   -0.151    0.000  2.970  0.022 
 H6 #21     H12 #14     2.516    0.037    0.164   -0.127    0.000  2.970  0.022 
 H6 #21     H51 #19     2.483    0.052    0.191   -0.138    0.000  2.970  0.022 
 H6 #21     H52 #20     2.431    0.084    0.242   -0.158    0.000  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


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

 New Subject Molecule:
                                                                       9832115511

 
 
 New Structure Name/Conformational Index: CIYNUT

 RING  1 HAS   3 SUBRINGS
       PI PAIR ON O OR S           1
 SUBRING  1 has  6 PI electrons
 SUBRING  2 has  0 PI electrons
       PI PAIR ON O OR S          14
 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>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 S1 #1        44    O1 #2         7    N1 #3        65    N2 #4        65
 C1 #5        64    C2 #6        64    C3 #7         3    C3B #8        3
 C2B #9       64    O1B #10       7    C1B #11      64    N1B #12      65
 N2B #13      65    S1B #14      44
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 S1 #1       STHI   O1 #2       O=CR   N1 #3       N5A    N2 #4       N5A 
 C1 #5       C5B    C2 #6       C5B    C3 #7       C=OR   C3B #8      C=OR
 C2B #9      C5B    O1B #10     O=CR   C1B #11     C5B    N1B #12     N5A 
 N2B #13     N5A    S1B #14     STHI
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 S1 #1      0.441    O1 #2     -0.570    N1 #3     -0.510    N2 #4     -0.510
 C1 #5      0.203    C2 #6      0.203    C3 #7      0.742    C3B #8     0.742
 C2B #9     0.203    O1B #10   -0.570    C1B #11    0.203    N1B #12   -0.510
 N2B #13   -0.510    S1B #14    0.441
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 S1 #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    C3B #8     0.000
 C2B #9     0.000    O1B #10    0.000    C1B #11    0.000    N1B #12    0.000
 N2B #13    0.000    S1B #14    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     68.95129
 
 Bond Stretching          2.57360
 Angle Bending            2.03339
 Out-of-Plane Bending     0.00000
 Stretch-Bend            -0.98280
 Bond Torsion
     Rotatable Bonds      0.00000
     Ring Bonds           0.00000
     Total Torsion        0.00000
 Nonbonded
     vdW Repulsion       21.98444
     vdW Attraction     -13.44568
     Net vdW              8.53876
 Electrostatic           56.78834
 
     RMS gradient =  1.54E-02 Kcal/A
 OPTIMOL>  # anal
 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      N1 #3         44   65     0      1.669    1.684   -0.015     0.059     3.374
 S1 #1      N2 #4         44   65     0      1.669    1.684   -0.015     0.059     3.374
 O1 #2      C3 #7          7    3     0      1.226    1.222    0.004     0.016    12.950
 N1 #3      C2 #6         65   64     0      1.340    1.335    0.005     0.018     8.258
 N2 #4      C1 #5         65   64     0      1.340    1.335    0.005     0.018     8.258
 C1 #5      C2 #6         64   64     0      1.448    1.418    0.030     0.261     4.313
 C1 #5      C3 #7         64    3     1      1.466    1.431    0.035     0.429     5.288
 C2 #6      C3B #8        64    3     1      1.466    1.431    0.035     0.428     5.288
 C3 #7      C2B #9         3   64     1      1.466    1.431    0.035     0.428     5.288
 C3B #8     O1B #10        3    7     0      1.226    1.222    0.004     0.016    12.950
 C3B #8     C1B #11        3   64     1      1.466    1.431    0.035     0.429     5.288
 C2B #9     C1B #11       64   64     0      1.448    1.418    0.030     0.261     4.313
 C2B #9     N1B #12       64   65     0      1.340    1.335    0.005     0.018     8.258
 C1B #11    N2B #13       64   65     0      1.340    1.335    0.005     0.018     8.258
 N1B #12    S1B #14       65   44     0      1.669    1.684   -0.015     0.059     3.374
 N2B #13    S1B #14       65   44     0      1.669    1.684   -0.015     0.059     3.374

      TOTAL BOND STRAIN ENERGY =     2.5736


 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
 -------------------------------------------------------------------------------------------------
 N1   S1 #1      N2    65   44   65    0      99.902    101.147     -1.245      0.052      1.530
 S1   N1 #3      C2    44   65   64    0     105.664    103.829      1.835      0.104      1.430
 S1   N2 #4      C1    44   65   64    0     105.665    103.829      1.836      0.104      1.430
 N2   C1 #5      C2    65   64   64    0     114.384    113.570      0.814      0.013      0.916
 N2   C1 #5      C3    65   64    3    1     121.728    120.954      0.774      0.013      0.973
 C2   C1 #5      C3    64   64    3    1     123.888    128.286     -4.398      0.338      0.774
 N1   C2 #6      C1    65   64   64    0     114.385    113.570      0.815      0.013      0.916
 N1   C2 #6      C3B   65   64    3    1     121.727    120.954      0.773      0.013      0.973
 C1   C2 #6      C3B   64   64    3    1     123.888    128.286     -4.398      0.338      0.774
 O1   C3 #7      C1     7    3   64    1     123.887    124.133     -0.246      0.001      1.071
 O1   C3 #7      C2B    7    3   64    1     123.889    124.133     -0.244      0.001      1.071
 C1   C3 #7      C2B   64    3   64    2     112.224    113.280     -1.056      0.024      0.989
 C2   C3B #8     O1B   64    3    7    1     123.889    124.133     -0.244      0.001      1.071
 C2   C3B #8     C1B   64    3   64    2     112.224    113.280     -1.056      0.024      0.989
 O1B  C3B #8     C1B    7    3   64    1     123.887    124.133     -0.246      0.001      1.071
 C3   C2B #9     C1B    3   64   64    1     123.888    128.286     -4.398      0.338      0.774
 C3   C2B #9     N1B    3   64   65    1     121.727    120.954      0.773      0.013      0.973
 C1B  C2B #9     N1B   64   64   65    0     114.385    113.570      0.815      0.013      0.916
 C3B  C1B #11    C2B    3   64   64    1     123.888    128.286     -4.398      0.338      0.774
 C3B  C1B #11    N2B    3   64   65    1     121.728    120.954      0.774      0.013      0.973
 C2B  C1B #11    N2B   64   64   65    0     114.384    113.570      0.814      0.013      0.916
 C2B  N1B #12    S1B   64   65   44    0     105.664    103.829      1.835      0.104      1.430
 C1B  N2B #13    S1B   64   65   44    0     105.665    103.829      1.836      0.104      1.430
 N1B  S1B #14    N2B   65   44   65    0      99.902    101.147     -1.245      0.052      1.530

     TOTAL ANGLE STRAIN ENERGY =     2.0334


 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
 -------------------------------------------------------------------------------------------------
 N1   S1 #1      N2    65   44   65    0      99.902     -1.245     -0.015      0.014      0.300
 N2   S1 #1      N1    65   44   65    0      99.902     -1.245     -0.015      0.014      0.300
 S1   N1 #3      C2    44   65   64    0     105.664      1.835     -0.015     -0.058      0.816
 C2   N1 #3      S1    64   65   44    0     105.664      1.835      0.005      0.014      0.543
 S1   N2 #4      C1    44   65   64    0     105.665      1.836     -0.015     -0.058      0.816
 C1   N2 #4      S1    64   65   44    0     105.665      1.836      0.005      0.014      0.543
 N2   C1 #5      C2    65   64   64    0     114.384      0.814      0.005      0.005      0.403
 C2   C1 #5      N2    64   64   65    0     114.384      0.814      0.030      0.005      0.079
 N2   C1 #5      C3    65   64    3    1     121.728      0.774      0.005      0.003      0.300
 C3   C1 #5      N2     3   64   65    1     121.728      0.774      0.035      0.020      0.300
 C2   C1 #5      C3    64   64    3    1     123.888     -4.398      0.030     -0.099      0.300
 C3   C1 #5      C2     3   64   64    1     123.888     -4.398      0.035     -0.115      0.300
 N1   C2 #6      C1    65   64   64    0     114.385      0.815      0.005      0.005      0.403
 C1   C2 #6      N1    64   64   65    0     114.385      0.815      0.030      0.005      0.079
 N1   C2 #6      C3B   65   64    3    1     121.727      0.773      0.005      0.003      0.300
 C3B  C2 #6      N1     3   64   65    1     121.727      0.773      0.035      0.020      0.300
 C1   C2 #6      C3B   64   64    3    1     123.888     -4.398      0.030     -0.099      0.300
 C3B  C2 #6      C1     3   64   64    1     123.888     -4.398      0.035     -0.115      0.300
 O1   C3 #7      C1     7    3   64    2     123.887     -0.246      0.004     -0.001      0.300
 C1   C3 #7      O1    64    3    7    2     123.887     -0.246      0.035     -0.006      0.300
 O1   C3 #7      C2B    7    3   64    2     123.889     -0.244      0.004     -0.001      0.300
 C2B  C3 #7      O1    64    3    7    2     123.889     -0.244      0.035     -0.006      0.300
 C1   C3 #7      C2B   64    3   64    3     112.224     -1.056      0.035     -0.028      0.300
 C2B  C3 #7      C1    64    3   64    3     112.224     -1.056      0.035     -0.028      0.300
 C2   C3B #8     O1B   64    3    7    2     123.889     -0.244      0.035     -0.006      0.300
 O1B  C3B #8     C2     7    3   64    2     123.889     -0.244      0.004     -0.001      0.300
 C2   C3B #8     C1B   64    3   64    3     112.224     -1.056      0.035     -0.028      0.300
 C1B  C3B #8     C2    64    3   64    3     112.224     -1.056      0.035     -0.028      0.300
 O1B  C3B #8     C1B    7    3   64    2     123.887     -0.246      0.004     -0.001      0.300
 C1B  C3B #8     O1B   64    3    7    2     123.887     -0.246      0.035     -0.006      0.300
 C3   C2B #9     C1B    3   64   64    1     123.888     -4.398      0.035     -0.115      0.300
 C1B  C2B #9     C3    64   64    3    1     123.888     -4.398      0.030     -0.099      0.300
 C3   C2B #9     N1B    3   64   65    1     121.727      0.773      0.035      0.020      0.300
 N1B  C2B #9     C3    65   64    3    1     121.727      0.773      0.005      0.003      0.300
 C1B  C2B #9     N1B   64   64   65    0     114.385      0.815      0.030      0.005      0.079
 N1B  C2B #9     C1B   65   64   64    0     114.385      0.815      0.005      0.005      0.403
 C3B  C1B #11    C2B    3   64   64    1     123.888     -4.398      0.035     -0.115      0.300
 C2B  C1B #11    C3B   64   64    3    1     123.888     -4.398      0.030     -0.099      0.300
 C3B  C1B #11    N2B    3   64   65    1     121.728      0.774      0.035      0.020      0.300
 N2B  C1B #11    C3B   65   64    3    1     121.728      0.774      0.005      0.003      0.300
 C2B  C1B #11    N2B   64   64   65    0     114.384      0.814      0.030      0.005      0.079
 N2B  C1B #11    C2B   65   64   64    0     114.384      0.814      0.005      0.005      0.403
 C2B  N1B #12    S1B   64   65   44    0     105.664      1.835      0.005      0.014      0.543
 S1B  N1B #12    C2B   44   65   64    0     105.664      1.835     -0.015     -0.058      0.816
 C1B  N2B #13    S1B   64   65   44    0     105.665      1.836      0.005      0.014      0.543
 S1B  N2B #13    C1B   44   65   64    0     105.665      1.836     -0.015     -0.058      0.816
 N1B  S1B #14    N2B   65   44   65    0      99.902     -1.245     -0.015      0.014      0.300
 N2B  S1B #14    N1B   65   44   65    0      99.902     -1.245     -0.015      0.014      0.300

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.9828


 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
 --------------------------------------------------------------------------------
 N2   C1   C2   C3 #7         65 64 64  3         0.000       0.000      0.040
 N2   C1   C3   C2 #6         65 64  3 64         0.000       0.000      0.040
 C2   C1   C3   N2 #4         64 64  3 65         0.000       0.000      0.040
 N1   C2   C1   C3B #8        65 64 64  3         0.000       0.000      0.040
 N1   C2   C3B  C1 #5         65 64  3 64         0.000       0.000      0.040
 C1   C2   C3B  N1 #3         64 64  3 65         0.000       0.000      0.040
 O1   C3   C1   C2B #9         7  3 64 64         0.000       0.000      0.130
 O1   C3   C2B  C1 #5          7  3 64 64         0.000       0.000      0.130
 C1   C3   C2B  O1 #2         64  3 64  7         0.000       0.000      0.130
 C2   C3B  O1B  C1B #11       64  3  7 64         0.000       0.000      0.130
 C2   C3B  C1B  O1B #10       64  3 64  7         0.000       0.000      0.130
 O1B  C3B  C1B  C2 #6          7  3 64 64         0.000       0.000      0.130
 C3   C2B  C1B  N1B #12        3 64 64 65         0.000       0.000      0.040
 C3   C2B  N1B  C1B #11        3 64 65 64         0.000       0.000      0.040
 C1B  C2B  N1B  C3 #7         64 64 65  3         0.000       0.000      0.040
 C3B  C1B  C2B  N2B #13        3 64 64 65         0.000       0.000      0.040
 C3B  C1B  N2B  C2B #9         3 64 65 64         0.000       0.000      0.040
 C2B  C1B  N2B  C3B #8        64 64 65  3         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
 ------------------------------------------------------------------------------------------------------
 S1   N1 #3      C2 #6      C1       44  65  64  64     0       0.000     0.000   0.000   7.000   0.000
 S1   N1 #3      C2 #6      C3B      44  65  64   3     0    -180.000     0.000   0.000   7.000   0.000
 S1   N2 #4      C1 #5      C2       44  65  64  64     0       0.000     0.000   0.000   7.000   0.000
 S1   N2 #4      C1 #5      C3       44  65  64   3     0    -180.000     0.000   0.000   7.000   0.000
 O1   C3 #7      C1 #5      N2        7   3  64  65     1      -0.001     0.000   0.000   2.500   0.000
 O1   C3 #7      C1 #5      C2        7   3  64  64     1    -180.000     0.000   0.000   2.500   0.000
 O1   C3 #7      C2B #9     C1B       7   3  64  64     1     180.000     0.000   0.000   2.500   0.000
 O1   C3 #7      C2B #9     N1B       7   3  64  65     1       0.000     0.000   0.000   2.500   0.000
 N1   S1 #1      N2 #4      C1       65  44  65  64     0       0.000     0.000   0.000   7.000   0.000
 N1   C2 #6      C1 #5      N2       65  64  64  65     0       0.000     0.000   0.000   7.000   0.000
 N1   C2 #6      C1 #5      C3       65  64  64   3     0     180.000     0.000   0.000   7.000   0.000
 N1   C2 #6      C3B #8     O1B      65  64   3   7     1       0.000     0.000   0.000   2.500   0.000
 N1   C2 #6      C3B #8     C1B      65  64   3  64     1    -180.000     0.000   0.000   2.500   0.000
 N2   S1 #1      N1 #3      C2       65  44  65  64     0       0.000     0.000   0.000   7.000   0.000
 N2   C1 #5      C2 #6      C3B      65  64  64   3     0     180.000     0.000   0.000   7.000   0.000
 N2   C1 #5      C3 #7      C2B      65  64   3  64     1     180.000     0.000   0.000   2.500   0.000
 C1   C2 #6      C3B #8     O1B      64  64   3   7     1    -180.000     0.000   0.000   2.500   0.000
 C1   C2 #6      C3B #8     C1B      64  64   3  64     1       0.001     0.000   0.000   2.500   0.000
 C1   C3 #7      C2B #9     C1B      64   3  64  64     1      -0.001     0.000   0.000   2.500   0.000
 C1   C3 #7      C2B #9     N1B      64   3  64  65     1     180.000     0.000   0.000   2.500   0.000
 C2   C1 #5      C3 #7      C2B      64  64   3  64     1       0.001     0.000   0.000   2.500   0.000
 C2   C3B #8     C1B #11    C2B      64   3  64  64     1      -0.001     0.000   0.000   2.500   0.000
 C2   C3B #8     C1B #11    N2B      64   3  64  65     1    -180.000     0.000   0.000   2.500   0.000
 C3   C1 #5      C2 #6      C3B       3  64  64   3     0      -0.001     0.000   0.000   7.000   0.000
 C3   C2B #9     C1B #11    C3B       3  64  64   3     0       0.001     0.000   0.000   7.000   0.000
 C3   C2B #9     C1B #11    N2B       3  64  64  65     0    -180.000     0.000   0.000   7.000   0.000
 C3   C2B #9     N1B #12    S1B       3  64  65  44     0     180.000     0.000   0.000   7.000   0.000
 C3B  C1B #11    C2B #9     N1B       3  64  64  65     0    -180.000     0.000   0.000   7.000   0.000
 C3B  C1B #11    N2B #13    S1B       3  64  65  44     0     180.000     0.000   0.000   7.000   0.000
 C2B  C1B #11    C3B #8     O1B      64  64   3   7     1     180.000     0.000   0.000   2.500   0.000
 C2B  C1B #11    N2B #13    S1B      64  64  65  44     0       0.000     0.000   0.000   7.000   0.000
 C2B  N1B #12    S1B #14    N2B      64  65  44  65     0       0.000     0.000   0.000   7.000   0.000
 O1B  C3B #8     C1B #11    N2B       7   3  64  65     1       0.001     0.000   0.000   2.500   0.000
 C1B  C2B #9     N1B #12    S1B      64  64  65  44     0       0.000     0.000   0.000   7.000   0.000
 C1B  N2B #13    S1B #14    N1B      64  65  44  65     0       0.000     0.000   0.000   7.000   0.000
 N1B  C2B #9     C1B #11    N2B      65  64  64  65     0       0.000     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
    65.327     8.539    21.984   -13.446    56.788     0.000

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 O1 #2      S1 #1       4.471   -0.086    0.030   -0.116  -18.481  4.040  0.113 
 N2 #4      O1 #2       2.857    0.777    1.547   -0.770   24.881  3.717  0.070 
 C2 #6      O1 #2       3.697   -0.051    0.126   -0.177   -7.683  3.916  0.061 
 C3 #7      S1 #1       3.835   -0.065    0.402   -0.467   20.998  4.198  0.129 
 C3 #7      N1 #3       3.726   -0.060    0.140   -0.200  -24.932  3.938  0.070 
 C3B #8     S1 #1       3.835   -0.065    0.402   -0.467   20.998  4.198  0.129 
 C3B #8     O1 #2       4.309   -0.043    0.012   -0.055  -32.223  3.776  0.066 
 C3B #8     N2 #4       3.726   -0.060    0.140   -0.200  -24.932  3.938  0.070 
 C3B #8     C3 #7       3.082    0.685    1.401   -0.715   43.775  3.984  0.068 
 C2B #9     S1 #1       4.783   -0.098    0.032   -0.130    6.150  4.286  0.134 
 C2B #9     N1 #3       4.167   -0.066    0.048   -0.114   -8.137  4.055  0.068 
 C2B #9     N2 #4       3.696   -0.032    0.217   -0.249   -6.870  4.055  0.068 
 C2B #9     C2 #6       2.832    3.481    5.186   -1.704    3.555  4.193  0.068 
 O1B #10    S1 #1       4.471   -0.086    0.030   -0.116  -18.481  4.040  0.113 
 O1B #10    N1 #3       2.857    0.777    1.547   -0.770   24.881  3.717  0.070 
 O1B #10    C1 #5       3.697   -0.051    0.126   -0.177   -7.683  3.916  0.061 
 O1B #10    C3 #7       4.309   -0.043    0.012   -0.055  -32.223  3.776  0.066 
 O1B #10    C2B #9      3.697   -0.051    0.126   -0.177   -7.683  3.916  0.061 
 C1B #11    S1 #1       4.783   -0.098    0.032   -0.130    6.150  4.286  0.134 
 C1B #11    O1 #2       3.697   -0.051    0.126   -0.177   -7.683  3.916  0.061 
 C1B #11    N1 #3       3.696   -0.032    0.217   -0.248   -6.870  4.055  0.068 
 C1B #11    N2 #4       4.166   -0.066    0.048   -0.114   -8.138  4.055  0.068 
 C1B #11    C1 #5       2.832    3.481    5.186   -1.704    3.555  4.193  0.068 
 N1B #12    O1 #2       2.857    0.777    1.547   -0.770   24.881  3.717  0.070 
 N1B #12    C1 #5       3.696   -0.032    0.217   -0.248   -6.870  4.055  0.068 
 N1B #12    C2 #6       4.167   -0.066    0.048   -0.114   -8.137  4.055  0.068 
 N1B #12    C3B #8      3.726   -0.060    0.140   -0.200  -24.932  3.938  0.070 
 N2B #13    C1 #5       4.166   -0.066    0.048   -0.114   -8.138  4.055  0.068 
 N2B #13    C2 #6       3.696   -0.032    0.217   -0.249   -6.870  4.055  0.068 
 N2B #13    C3 #7       3.726   -0.060    0.140   -0.200  -24.932  3.938  0.070 
 N2B #13    O1B #10     2.857    0.777    1.547   -0.770   24.881  3.717  0.070 
 S1B #14    O1 #2       4.471   -0.086    0.030   -0.116  -18.481  4.040  0.113 
 S1B #14    C1 #5       4.783   -0.098    0.032   -0.130    6.150  4.286  0.134 
 S1B #14    C2 #6       4.783   -0.098    0.032   -0.130    6.150  4.286  0.134 
 S1B #14    C3 #7       3.835   -0.065    0.402   -0.467   20.998  4.198  0.129 
 S1B #14    C3B #8      3.835   -0.065    0.402   -0.467   20.998  4.198  0.129 
 S1B #14    O1B #10     4.471   -0.086    0.030   -0.116  -18.481  4.040  0.113 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


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

 New Subject Molecule:
                                                                       9832115511

 
 
 New Structure Name/Conformational Index: CIZFIA

 RING  1 HAS   2 SUBRINGS
      PI PAIR ON SP2-N           5
 SUBRING  1 has  4 PI electrons
       PI PAIR ON O OR S           2
      PI PAIR ON SP2-N           5
 SUBRING  2 has  4 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>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 S1 #1        17    O8 #2         6    O12 #3        7    O13 #4        7
 N6 #5        10    C2 #6         1    C3 #7         2    C4 #8         2
 C5 #9         1    C7 #10        3    C9 #11        1    C10 #12       1
 C11 #13       1    C14 #14       1    H2 #15        5    H3 #16        5
 H4 #17        5    H5 #18        5    H9 #19        5    H101 #20      5
 H102 #21      5    H111 #22      5    H112 #23      5    H113 #24      5
 H141 #25      5    H142 #26      5    H143 #27      5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 S1 #1       S=O    O8 #2       OC=O   O12 #3      O=S    O13 #4      O=CN
 N6 #5       NC=O   C2 #6       CR     C3 #7       C=C    C4 #8       C=C 
 C5 #9       CR     C7 #10      C=ON   C9 #11      CR     C10 #12     CR  
 C11 #13     CR     C14 #14     CR     H2 #15      HC     H3 #16      HC  
 H4 #17      HC     H5 #18      HC     H9 #19      HC     H101 #20    HC  
 H102 #21    HC     H111 #22    HC     H112 #23    HC     H113 #24    HC  
 H141 #25    HC     H142 #26    HC     H143 #27    HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 S1 #1      0.360    O8 #2     -0.430    O12 #3    -0.500    O13 #4    -0.570
 N6 #5     -0.413    C2 #6      0.332    C3 #7     -0.288    C4 #8     -0.288
 C5 #9      0.438    C7 #10     0.780    C9 #11     0.280    C10 #12    0.000
 C11 #13    0.000    C14 #14    0.000    H2 #15     0.000    H3 #16     0.150
 H4 #17     0.150    H5 #18     0.000    H9 #19     0.000    H101 #20   0.000
 H102 #21   0.000    H111 #22   0.000    H112 #23   0.000    H113 #24   0.000
 H141 #25   0.000    H142 #26   0.000    H143 #27   0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 S1 #1      0.000    O8 #2      0.000    O12 #3     0.000    O13 #4     0.000
 N6 #5      0.000    C2 #6      0.000    C3 #7      0.000    C4 #8      0.000
 C5 #9      0.000    C7 #10     0.000    C9 #11     0.000    C10 #12    0.000
 C11 #13    0.000    C14 #14    0.000    H2 #15     0.000    H3 #16     0.000
 H4 #17     0.000    H5 #18     0.000    H9 #19     0.000    H101 #20   0.000
 H102 #21   0.000    H111 #22   0.000    H112 #23   0.000    H113 #24   0.000
 H141 #25   0.000    H142 #26   0.000    H143 #27   0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)    -18.99671
 
 Bond Stretching          1.83608
 Angle Bending            7.79835
 Out-of-Plane Bending    -0.14467
 Stretch-Bend            -0.12732
 Bond Torsion
     Rotatable Bonds     -2.85792
     Ring Bonds           9.36223
     Total Torsion        6.50432
 Nonbonded
     vdW Repulsion       49.00368
     vdW Attraction     -28.74909
     Net vdW             20.25459
 Electrostatic          -55.11804
 
     RMS gradient =  1.81E-02 Kcal/A
 OPTIMOL>  # anal
 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      O12 #3        17    7     0      1.504    1.500    0.004     0.009     8.770
 S1 #1      N6 #5         17   10     0      1.688    1.661    0.027     0.200     3.930
 S1 #1      C2 #6         17    1     0      1.851    1.813    0.038     0.278     2.841
 O8 #2      C7 #10         6    3     0      1.367    1.355    0.012     0.057     5.801
 O8 #2      C9 #11         6    1     0      1.435    1.418    0.017     0.105     5.047
 O13 #4     C7 #10         7    3     0      1.229    1.222    0.007     0.045    12.950
 N6 #5      C5 #9         10    1     0      1.454    1.436    0.018     0.107     4.664
 N6 #5      C7 #10        10    3     0      1.385    1.369    0.016     0.101     5.829
 C2 #6      C3 #7          1    2     0      1.510    1.482    0.028     0.241     4.539
 C2 #6      C11 #13        1    1     0      1.524    1.508    0.016     0.075     4.258
 C2 #6      H2 #15         1    5     0      1.096    1.093    0.003     0.003     4.766
 C3 #7      C4 #8          2    2     0      1.345    1.333    0.012     0.093     9.505
 C3 #7      H3 #16         2    5     0      1.088    1.083    0.005     0.009     5.170
 C4 #8      C5 #9          2    1     0      1.516    1.482    0.034     0.348     4.539
 C4 #8      H4 #17         2    5     0      1.089    1.083    0.006     0.012     5.170
 C5 #9      C10 #12        1    1     0      1.520    1.508    0.012     0.045     4.258
 C5 #9      H5 #18         1    5     0      1.098    1.093    0.005     0.008     4.766
 C9 #11     C10 #12        1    1     0      1.512    1.508    0.004     0.006     4.258
 C9 #11     C14 #14        1    1     0      1.522    1.508    0.014     0.061     4.258
 C9 #11     H9 #19         1    5     0      1.097    1.093    0.004     0.005     4.766
 C10 #12    H101 #20       1    5     0      1.096    1.093    0.003     0.004     4.766
 C10 #12    H102 #21       1    5     0      1.099    1.093    0.006     0.011     4.766
 C11 #13    H111 #22       1    5     0      1.096    1.093    0.003     0.003     4.766
 C11 #13    H112 #23       1    5     0      1.096    1.093    0.003     0.002     4.766
 C11 #13    H113 #24       1    5     0      1.096    1.093    0.003     0.003     4.766
 C14 #14    H141 #25       1    5     0      1.094    1.093    0.001     0.000     4.766
 C14 #14    H142 #26       1    5     0      1.095    1.093    0.002     0.002     4.766
 C14 #14    H143 #27       1    5     0      1.096    1.093    0.003     0.003     4.766

      TOTAL BOND STRAIN ENERGY =     1.8361


 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
 -------------------------------------------------------------------------------------------------
 O12  S1 #1      N6     7   17   10    0     109.065    110.549     -1.484      0.074      1.525
 O12  S1 #1      C2     7   17    1    0     105.228    107.104     -1.876      0.110      1.408
 N6   S1 #1      C2    10   17    1    0      95.221     94.839      0.382      0.005      1.547
 C7   O8 #2      C9     3    6    1    0     121.365    108.055     13.310      3.251      0.923
 S1   N6 #5      C5    17   10    1    0     119.979    122.388     -2.409      0.131      1.014
 S1   N6 #5      C7    17   10    3    0     114.611    116.612     -2.001      0.101      1.132
 C5   N6 #5      C7     1   10    3    0     123.943    119.600      4.343      0.329      0.821
 S1   C2 #6      C3    17    1    2    0     112.034    109.434      2.600      0.157      1.077
 S1   C2 #6      C11   17    1    1    0     110.043    108.578      1.465      0.051      1.089
 S1   C2 #6      H2    17    1    5    0     105.007    107.944     -2.937      0.122      0.634
 C3   C2 #6      C11    2    1    1    0     111.757    109.445      2.312      0.085      0.736
 C3   C2 #6      H2     2    1    5    0     108.625    110.292     -1.667      0.039      0.632
 C11  C2 #6      H2     1    1    5    0     109.110    110.549     -1.439      0.029      0.636
 C2   C3 #7      C4     1    2    2    0     125.145    122.141      3.004      0.130      0.672
 C2   C3 #7      H3     1    2    5    0     115.931    120.108     -4.177      0.176      0.446
 C4   C3 #7      H3     2    2    5    0     118.875    121.004     -2.129      0.054      0.535
 C3   C4 #8      C5     2    2    1    0     125.729    122.141      3.588      0.185      0.672
 C3   C4 #8      H4     2    2    5    0     118.116    121.004     -2.888      0.100      0.535
 C5   C4 #8      H4     1    2    5    0     116.152    120.108     -3.956      0.157      0.446
 N6   C5 #9      C4    10    1    2    0     110.776    107.963      2.813      0.197      1.160
 N6   C5 #9      C10   10    1    1    0     110.914    109.960      0.954      0.021      1.050
 N6   C5 #9      H5    10    1    5    0     107.535    107.646     -0.111      0.000      0.740
 C4   C5 #9      C10    2    1    1    0     109.378    109.445     -0.067      0.000      0.736
 C4   C5 #9      H5     2    1    5    0     108.812    110.292     -1.480      0.031      0.632
 C10  C5 #9      H5     1    1    5    0     109.375    110.549     -1.174      0.019      0.636
 O8   C7 #10     O13    6    3    7    0     118.707    124.425     -5.718      0.861      1.155
 O8   C7 #10     N6     6    3   10    0     117.038    112.187      4.851      0.700      1.405
 O13  C7 #10     N6     7    3   10    0     124.206    127.152     -2.946      0.176      0.907
 O8   C9 #11     C10    6    1    1    0     109.570    108.133      1.437      0.044      0.992
 O8   C9 #11     C14    6    1    1    0     107.624    108.133     -0.509      0.006      0.992
 O8   C9 #11     H9     6    1    5    0     107.992    108.577     -0.585      0.006      0.781
 C10  C9 #11     C14    1    1    1    0     111.431    109.608      1.823      0.061      0.851
 C10  C9 #11     H9     1    1    5    0     111.389    110.549      0.840      0.010      0.636
 C14  C9 #11     H9     1    1    5    0     108.700    110.549     -1.849      0.048      0.636
 C5   C10 #12    C9     1    1    1    0     106.743    109.608     -2.865      0.156      0.851
 C5   C10 #12    H101   1    1    5    0     110.999    110.549      0.450      0.003      0.636
 C5   C10 #12    H102   1    1    5    0     110.186    110.549     -0.363      0.002      0.636
 C9   C10 #12    H101   1    1    5    0     111.105    110.549      0.556      0.004      0.636
 C9   C10 #12    H102   1    1    5    0     109.959    110.549     -0.590      0.005      0.636
 H101 C10 #12    H102   5    1    5    0     107.864    108.836     -0.972      0.011      0.516
 C2   C11 #13    H111   1    1    5    0     111.946    110.549      1.397      0.027      0.636
 C2   C11 #13    H112   1    1    5    0     110.826    110.549      0.277      0.001      0.636
 C2   C11 #13    H113   1    1    5    0     110.977    110.549      0.428      0.003      0.636
 H111 C11 #13    H112   5    1    5    0     107.693    108.836     -1.143      0.015      0.516
 H111 C11 #13    H113   5    1    5    0     107.512    108.836     -1.324      0.020      0.516
 H112 C11 #13    H113   5    1    5    0     107.701    108.836     -1.135      0.015      0.516
 C9   C14 #14    H141   1    1    5    0     111.330    110.549      0.781      0.008      0.636
 C9   C14 #14    H142   1    1    5    0     110.360    110.549     -0.189      0.000      0.636
 C9   C14 #14    H143   1    1    5    0     111.046    110.549      0.497      0.003      0.636
 H141 C14 #14    H142   5    1    5    0     108.588    108.836     -0.248      0.001      0.516
 H141 C14 #14    H143   5    1    5    0     108.760    108.836     -0.076      0.000      0.516
 H142 C14 #14    H143   5    1    5    0     106.606    108.836     -2.230      0.057      0.516

     TOTAL ANGLE STRAIN ENERGY =     7.7983


 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
 -------------------------------------------------------------------------------------------------
 O12  S1 #1      N6     7   17   10    0     109.065     -1.484      0.004     -0.004      0.300
 N6   S1 #1      O12   10   17    7    0     109.065     -1.484      0.027     -0.031      0.300
 O12  S1 #1      C2     7   17    1    0     105.228     -1.876      0.004     -0.005      0.300
 C2   S1 #1      O12    1   17    7    0     105.228     -1.876      0.038     -0.054      0.300
 N6   S1 #1      C2    10   17    1    0      95.221      0.382      0.027      0.008      0.300
 C2   S1 #1      N6     1   17   10    0      95.221      0.382      0.038      0.011      0.300
 C7   O8 #2      C9     3    6    1    0     121.365     13.310      0.012      0.099      0.252
 C9   O8 #2      C7     1    6    3    0     121.365     13.310      0.017     -0.089     -0.153
 S1   N6 #5      C5    17   10    1    0     119.979     -2.409      0.027     -0.083      0.500
 C5   N6 #5      S1     1   10   17    0     119.979     -2.409      0.018     -0.033      0.300
 S1   N6 #5      C7    17   10    3    0     114.611     -2.001      0.027     -0.069      0.500
 C7   N6 #5      S1     3   10   17    0     114.611     -2.001      0.016     -0.024      0.300
 C5   N6 #5      C7     1   10    3    0     123.943      4.343      0.018     -0.004     -0.021
 C7   N6 #5      C5     3   10    1    0     123.943      4.343      0.016      0.058      0.340
 S1   C2 #6      C3    17    1    2    0     112.034      2.600      0.038      0.125      0.500
 C3   C2 #6      S1     2    1   17    0     112.034      2.600      0.028      0.055      0.300
 S1   C2 #6      C11   17    1    1    0     110.043      1.465      0.038      0.070      0.500
 C11  C2 #6      S1     1    1   17    0     110.043      1.465      0.016      0.018      0.300
 S1   C2 #6      H2    17    1    5    0     105.007     -2.937      0.038     -0.099      0.350
 H2   C2 #6      S1     5    1   17    0     105.007     -2.937      0.003     -0.001      0.050
 C3   C2 #6      C11    2    1    1    0     111.757      2.312      0.028      0.032      0.197
 C11  C2 #6      C3     1    1    2    0     111.757      2.312      0.016      0.013      0.136
 C3   C2 #6      H2     2    1    5    0     108.625     -1.667      0.028     -0.027      0.234
 H2   C2 #6      C3     5    1    2    0     108.625     -1.667      0.003     -0.001      0.088
 C11  C2 #6      H2     1    1    5    0     109.110     -1.439      0.016     -0.013      0.227
 H2   C2 #6      C11    5    1    1    0     109.110     -1.439      0.003     -0.001      0.070
 C2   C3 #7      C4     1    2    2    0     125.145      3.004      0.028      0.043      0.203
 C4   C3 #7      C2     2    2    1    0     125.145      3.004      0.012      0.018      0.207
 C2   C3 #7      H3     1    2    5    0     115.931     -4.177      0.028     -0.063      0.215
 H3   C3 #7      C2     5    2    1    0     115.931     -4.177      0.005     -0.007      0.128
 C4   C3 #7      H3     2    2    5    0     118.875     -2.129      0.012     -0.013      0.207
 H3   C3 #7      C4     5    2    2    0     118.875     -2.129      0.005     -0.004      0.157
 C3   C4 #8      C5     2    2    1    0     125.729      3.588      0.012      0.022      0.207
 C5   C4 #8      C3     1    2    2    0     125.729      3.588      0.034      0.062      0.203
 C3   C4 #8      H4     2    2    5    0     118.116     -2.888      0.012     -0.018      0.207
 H4   C4 #8      C3     5    2    2    0     118.116     -2.888      0.006     -0.007      0.157
 C5   C4 #8      H4     1    2    5    0     116.152     -3.956      0.034     -0.072      0.215
 H4   C4 #8      C5     5    2    1    0     116.152     -3.956      0.006     -0.007      0.128
 N6   C5 #9      C4    10    1    2    0     110.776      2.813      0.018      0.039      0.300
 C4   C5 #9      N6     2    1   10    0     110.776      2.813      0.034      0.072      0.300
 N6   C5 #9      C10   10    1    1    0     110.914      0.954      0.018      0.015      0.338
 C10  C5 #9      N6     1    1   10    0     110.914      0.954      0.012      0.006      0.187
 N6   C5 #9      H5    10    1    5    0     107.535     -0.111      0.018     -0.001      0.261
 H5   C5 #9      N6     5    1   10    0     107.535     -0.111      0.005      0.000      0.043
 C4   C5 #9      C10    2    1    1    0     109.378     -0.067      0.034     -0.001      0.197
 C10  C5 #9      C4     1    1    2    0     109.378     -0.067      0.012      0.000      0.136
 C4   C5 #9      H5     2    1    5    0     108.812     -1.480      0.034     -0.029      0.234
 H5   C5 #9      C4     5    1    2    0     108.812     -1.480      0.005     -0.002      0.088
 C10  C5 #9      H5     1    1    5    0     109.375     -1.174      0.012     -0.008      0.227
 H5   C5 #9      C10    5    1    1    0     109.375     -1.174      0.005     -0.001      0.070
 O8   C7 #10     O13    6    3    7    0     118.707     -5.718      0.012     -0.084      0.494
 O13  C7 #10     O8     7    3    6    0     118.707     -5.718      0.007     -0.058      0.578
 O8   C7 #10     N6     6    3   10    0     117.038      4.851      0.012      0.043      0.300
 N6   C7 #10     O8    10    3    6    0     117.038      4.851      0.016      0.058      0.300
 O13  C7 #10     N6     7    3   10    0     124.206     -2.946      0.007     -0.040      0.771
 N6   C7 #10     O13   10    3    7    0     124.206     -2.946      0.016     -0.041      0.353
 O8   C9 #11     C10    6    1    1    0     109.570      1.437      0.017      0.026      0.417
 C10  C9 #11     O8     1    1    6    0     109.570      1.437      0.004      0.003      0.173
 O8   C9 #11     C14    6    1    1    0     107.624     -0.509      0.017     -0.009      0.417
 C14  C9 #11     O8     1    1    6    0     107.624     -0.509      0.014     -0.003      0.173
 O8   C9 #11     H9     6    1    5    0     107.992     -0.585      0.017     -0.011      0.436
 H9   C9 #11     O8     5    1    6    0     107.992     -0.585      0.004      0.000      0.013
 C10  C9 #11     C14    1    1    1    0     111.431      1.823      0.004      0.004      0.206
 C14  C9 #11     C10    1    1    1    0     111.431      1.823      0.014      0.013      0.206
 C10  C9 #11     H9     1    1    5    0     111.389      0.840      0.004      0.002      0.227
 H9   C9 #11     C10    5    1    1    0     111.389      0.840      0.004      0.001      0.070
 C14  C9 #11     H9     1    1    5    0     108.700     -1.849      0.014     -0.015      0.227
 H9   C9 #11     C14    5    1    1    0     108.700     -1.849      0.004     -0.001      0.070
 C5   C10 #12    C9     1    1    1    0     106.743     -2.865      0.012     -0.018      0.206
 C9   C10 #12    C5     1    1    1    0     106.743     -2.865      0.004     -0.006      0.206
 C5   C10 #12    H101   1    1    5    0     110.999      0.450      0.012      0.003      0.227
 H101 C10 #12    C5     5    1    1    0     110.999      0.450      0.003      0.000      0.070
 C5   C10 #12    H102   1    1    5    0     110.186     -0.363      0.012     -0.003      0.227
 H102 C10 #12    C5     5    1    1    0     110.186     -0.363      0.006      0.000      0.070
 C9   C10 #12    H101   1    1    5    0     111.105      0.556      0.004      0.001      0.227
 H101 C10 #12    C9     5    1    1    0     111.105      0.556      0.003      0.000      0.070
 C9   C10 #12    H102   1    1    5    0     109.959     -0.590      0.004     -0.001      0.227
 H102 C10 #12    C9     5    1    1    0     109.959     -0.590      0.006     -0.001      0.070
 H101 C10 #12    H102   5    1    5    0     107.864     -0.972      0.003     -0.001      0.115
 H102 C10 #12    H101   5    1    5    0     107.864     -0.972      0.006     -0.002      0.115
 C2   C11 #13    H111   1    1    5    0     111.946      1.397      0.016      0.013      0.227
 H111 C11 #13    C2     5    1    1    0     111.946      1.397      0.003      0.001      0.070
 C2   C11 #13    H112   1    1    5    0     110.826      0.277      0.016      0.003      0.227
 H112 C11 #13    C2     5    1    1    0     110.826      0.277      0.003      0.000      0.070
 C2   C11 #13    H113   1    1    5    0     110.977      0.428      0.016      0.004      0.227
 H113 C11 #13    C2     5    1    1    0     110.977      0.428      0.003      0.000      0.070
 H111 C11 #13    H112   5    1    5    0     107.693     -1.143      0.003     -0.001      0.115
 H112 C11 #13    H111   5    1    5    0     107.693     -1.143      0.003     -0.001      0.115
 H111 C11 #13    H113   5    1    5    0     107.512     -1.324      0.003     -0.001      0.115
 H113 C11 #13    H111   5    1    5    0     107.512     -1.324      0.003     -0.001      0.115
 H112 C11 #13    H113   5    1    5    0     107.701     -1.135      0.003     -0.001      0.115
 H113 C11 #13    H112   5    1    5    0     107.701     -1.135      0.003     -0.001      0.115
 C9   C14 #14    H141   1    1    5    0     111.330      0.781      0.014      0.006      0.227
 H141 C14 #14    C9     5    1    1    0     111.330      0.781      0.001      0.000      0.070
 C9   C14 #14    H142   1    1    5    0     110.360     -0.189      0.014     -0.002      0.227
 H142 C14 #14    C9     5    1    1    0     110.360     -0.189      0.002      0.000      0.070
 C9   C14 #14    H143   1    1    5    0     111.046      0.497      0.014      0.004      0.227
 H143 C14 #14    C9     5    1    1    0     111.046      0.497      0.003      0.000      0.070
 H141 C14 #14    H142   5    1    5    0     108.588     -0.248      0.001      0.000      0.115
 H142 C14 #14    H141   5    1    5    0     108.588     -0.248      0.002      0.000      0.115
 H141 C14 #14    H143   5    1    5    0     108.760     -0.076      0.001      0.000      0.115
 H143 C14 #14    H141   5    1    5    0     108.760     -0.076      0.003      0.000      0.115
 H142 C14 #14    H143   5    1    5    0     106.606     -2.230      0.002     -0.002      0.115
 H143 C14 #14    H142   5    1    5    0     106.606     -2.230      0.003     -0.002      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.1273


 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
 --------------------------------------------------------------------------------
 O12  S1   N6   C2 #6          7 17 10  1        71.189       0.000      0.000
 O12  S1   C2   N6 #5          7 17  1 10       -68.005       0.000      0.000
 N6   S1   C2   O12 #3        10 17  1  7        63.947       0.000      0.000
 S1   N6   C5   C7 #10        17 10  1  3       -12.053      -0.064     -0.020
 S1   N6   C7   C5 #9         17 10  3  1        11.476      -0.058     -0.020
 C5   N6   C7   S1 #1          1 10  3 17       -12.594      -0.070     -0.020
 C2   C3   C4   H3 #16         1  2  2  5         2.320       0.002      0.013
 C2   C3   H3   C4 #8          1  2  5  2        -2.109       0.001      0.013
 C4   C3   H3   C2 #6          2  2  5  1         2.166       0.001      0.013
 C3   C4   C5   H4 #17         2  2  1  5         0.501       0.000      0.013
 C3   C4   H4   C5 #9          2  2  5  1        -0.461       0.000      0.013
 C5   C4   H4   C3 #7          1  2  5  2         0.453       0.000      0.013
 O8   C7   O13  N6 #5          6  3  7 10         2.182       0.014      0.130
 O8   C7   N6   O13 #4         6  3 10  7        -2.148       0.013      0.130
 O13  C7   N6   O8 #2          7  3 10  6         2.314       0.015      0.130

     TOTAL OUT-OF-PLANE STRAIN ENERGY =    -0.1447


 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   N6 #5      C5 #9      C4       17  10   1   2     0     -49.137     0.024   0.000   0.000   0.300
 S1   N6 #5      C5 #9      C10      17  10   1   1     0    -170.797     0.017   0.000   0.000   0.300
 S1   N6 #5      C5 #9      H5       17  10   1   5     0      69.651     0.019   0.000   0.000   0.300
 S1   N6 #5      C7 #10     O8       17  10   3   6     0    -168.716     0.230   0.000   6.000   0.000
 S1   N6 #5      C7 #10     O13      17  10   3   7     0      13.882     0.345   0.000   6.000   0.000
 S1   C2 #6      C3 #7      C4       17   1   2   2     0      19.802    -0.490   0.000   0.000  -0.650
 S1   C2 #6      C3 #7      H3       17   1   2   5     0    -157.618     0.000   0.000   0.000   0.000
 S1   C2 #6      C11 #13    H111     17   1   1   5     0     -63.872     0.003   0.000   0.000   0.300
 S1   C2 #6      C11 #13    H112     17   1   1   5     0     175.874     0.003   0.000   0.000   0.300
 S1   C2 #6      C11 #13    H113     17   1   1   5     0      56.255     0.003   0.000   0.000   0.300
 O8   C7 #10     N6 #5      C5        6   3  10   1     0      -2.592     0.012   0.000   6.000   0.000
 O8   C9 #11     C10 #12    C5        6   1   1   1     0      60.918     0.831  -0.688   1.757   0.477
 O8   C9 #11     C10 #12    H101      6   1   1   5     0    -177.936     0.002  -0.654   1.072   0.279
 O8   C9 #11     C10 #12    H102      6   1   1   5     0     -58.596     0.284  -0.654   1.072   0.279
 O8   C9 #11     C14 #14    H141      6   1   1   5     0    -179.082     0.000  -0.654   1.072   0.279
 O8   C9 #11     C14 #14    H142      6   1   1   5     0     -58.424     0.280  -0.654   1.072   0.279
 O8   C9 #11     C14 #14    H143      6   1   1   5     0      59.573     0.304  -0.654   1.072   0.279
 O12  S1 #1      N6 #5      C5        7  17  10   1     0     -44.307     2.314   0.000   4.743   0.000
 O12  S1 #1      N6 #5      C7        7  17  10   3     0     122.414     3.380   0.000   4.743   0.000
 O12  S1 #1      C2 #6      C3        7  17   1   2     0      66.898     0.011   0.000   0.000   0.350
 O12  S1 #1      C2 #6      C11       7  17   1   1     0    -168.122     0.033   0.000   0.000   0.350
 O12  S1 #1      C2 #6      H2        7  17   1   5     0     -50.825     0.012   0.000   0.000   0.212
 O13  C7 #10     O8 #2      C9        7   3   6   1     0    -169.463     0.177   0.682   7.184  -0.935
 O13  C7 #10     N6 #5      C5        7   3  10   1     0    -179.994     0.000  -0.319   6.294  -0.147
 N6   S1 #1      C2 #6      C3       10  17   1   2     0     -44.498     0.055   0.000   0.000   0.350
 N6   S1 #1      C2 #6      C11      10  17   1   1     0      80.482     0.091   0.000   0.000   0.350
 N6   S1 #1      C2 #6      H2       10  17   1   5     0    -162.222     0.071   0.000   0.000   0.350
 N6   C5 #9      C4 #8      C3       10   1   2   2     0       8.709    -0.617   0.000   0.000  -0.650
 N6   C5 #9      C4 #8      H4       10   1   2   5     0    -171.850     0.000   0.000   0.000   0.000
 N6   C5 #9      C10 #12    C9       10   1   1   1     0     -51.203     0.016   0.000   0.000   0.300
 N6   C5 #9      C10 #12    H101     10   1   1   5     0    -172.417     0.017   0.000   0.000   0.427
 N6   C5 #9      C10 #12    H102     10   1   1   5     0      68.164     0.019   0.000   0.000   0.427
 N6   C7 #10     O8 #2      C9       10   3   6   1     0      12.987     0.278   0.000   5.500   0.000
 C2   S1 #1      N6 #5      C5        1  17  10   1     0      63.790     3.818   0.000   4.743   0.000
 C2   S1 #1      N6 #5      C7        1  17  10   3     0    -129.488     2.825   0.000   4.743   0.000
 C2   C3 #7      C4 #8      C5        1   2   2   1     0       2.852    -0.373  -0.403  12.000   0.000
 C2   C3 #7      C4 #8      H4        1   2   2   5     0    -176.580     0.043   0.000  12.000   0.000
 C3   C2 #6      C11 #13    H111      2   1   1   5     0      61.266    -0.078   0.321  -0.411   0.144
 C3   C2 #6      C11 #13    H112      2   1   1   5     0     -58.988    -0.059   0.321  -0.411   0.144
 C3   C2 #6      C11 #13    H113      2   1   1   5     0    -178.607     0.000   0.321  -0.411   0.144
 C3   C4 #8      C5 #9      C10       2   2   1   1     0     131.268    -0.506  -0.494   0.274  -0.630
 C3   C4 #8      C5 #9      H5        2   2   1   5     0    -109.304    -0.692   0.501  -0.410  -0.535
 C4   C3 #7      C2 #6      C11       2   2   1   1     0    -104.225    -0.457  -0.494   0.274  -0.630
 C4   C3 #7      C2 #6      H2        2   2   1   5     0     135.345    -0.583   0.501  -0.410  -0.535
 C4   C5 #9      N6 #5      C7        2   1  10   3     0     145.442     0.618   0.000   0.000   1.000
 C4   C5 #9      C10 #12    C9        2   1   1   1     0    -173.679     0.020  -0.295   0.438   0.584
 C4   C5 #9      C10 #12    H101      2   1   1   5     0      65.107    -0.108   0.321  -0.411   0.144
 C4   C5 #9      C10 #12    H102      2   1   1   5     0     -54.313    -0.014   0.321  -0.411   0.144
 C5   C4 #8      C3 #7      H3        1   2   2   5     0    -179.798     0.000   0.000  12.000   0.000
 C5   C10 #12    C9 #11     C14       1   1   1   1     0     179.913     0.000   0.103   0.681   0.332
 C5   C10 #12    C9 #11     H9        1   1   1   5     0     -58.510     0.029   0.639  -0.630   0.264
 C7   O8 #2      C9 #11     C10       3   6   1   1     0     -43.608    -0.416  -0.547   0.000   0.320
 C7   O8 #2      C9 #11     C14       3   6   1   1     0    -164.928     0.038  -0.547   0.000   0.320
 C7   O8 #2      C9 #11     H9        3   6   1   5     0      77.887     0.284   0.572   0.000  -0.304
 C7   N6 #5      C5 #9      C10       3  10   1   1     0      23.782    -0.245  -1.027   0.694   0.948
 C7   N6 #5      C5 #9      H5        3  10   1   5     0     -95.770     0.419  -2.099   1.363   0.021
 C9   C10 #12    C5 #9      H5        1   1   1   5     0      67.241    -0.083   0.639  -0.630   0.264
 C10  C5 #9      C4 #8      H4        1   1   2   5     0     -49.291     0.089   0.075   0.000   0.358
 C10  C9 #11     C14 #14    H141      1   1   1   5     0      60.768    -0.004   0.639  -0.630   0.264
 C10  C9 #11     C14 #14    H142      1   1   1   5     0    -178.573     0.000   0.639  -0.630   0.264
 C10  C9 #11     C14 #14    H143      1   1   1   5     0     -60.577    -0.001   0.639  -0.630   0.264
 C11  C2 #6      C3 #7      H3        1   1   2   5     0      78.355     0.122   0.075   0.000   0.358
 C14  C9 #11     C10 #12    H101      1   1   1   5     0     -58.940     0.022   0.639  -0.630   0.264
 C14  C9 #11     C10 #12    H102      1   1   1   5     0      60.400     0.001   0.639  -0.630   0.264
 H2   C2 #6      C3 #7      H3        5   1   2   5     0     -42.075    -0.515  -0.523  -0.228   0.208
 H2   C2 #6      C11 #13    H111      5   1   1   5     0    -178.588     0.000   0.284  -1.386   0.314
 H2   C2 #6      C11 #13    H112      5   1   1   5     0      61.158    -0.853   0.284  -1.386   0.314
 H2   C2 #6      C11 #13    H113      5   1   1   5     0     -58.461    -0.790   0.284  -1.386   0.314
 H3   C3 #7      C4 #8      H4        5   2   2   5     0       0.770     0.002   0.000  12.000   0.000
 H4   C4 #8      C5 #9      H5        5   2   1   5     0      70.138    -0.538  -0.523  -0.228   0.208
 H5   C5 #9      C10 #12    H101      5   1   1   5     0     -53.973    -0.673   0.284  -1.386   0.314
 H5   C5 #9      C10 #12    H102      5   1   1   5     0    -173.393    -0.008   0.284  -1.386   0.314
 H9   C9 #11     C10 #12    H101      5   1   1   5     0      62.637    -0.884   0.284  -1.386   0.314
 H9   C9 #11     C10 #12    H102      5   1   1   5     0    -178.023    -0.001   0.284  -1.386   0.314
 H9   C9 #11     C14 #14    H141      5   1   1   5     0     -62.359    -0.879   0.284  -1.386   0.314
 H9   C9 #11     C14 #14    H142      5   1   1   5     0      58.300    -0.786   0.284  -1.386   0.314
 H9   C9 #11     C14 #14    H143      5   1   1   5     0     176.297    -0.003   0.284  -1.386   0.314

   TOTAL TORSION STRAIN ENERGY =     6.5043


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

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
   -37.721    20.255    49.004   -28.749   -55.118    -2.858

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 O8 #2      S1 #1       3.853   -0.117    0.183   -0.301   -9.865  3.978  0.122 
 O13 #4     S1 #1       2.843    3.148    5.159   -2.012  -17.642  3.959  0.118 
 O13 #4     O12 #3      4.007   -0.049    0.013   -0.062   23.328  3.493  0.076 
 C2 #6      O13 #4      4.094   -0.053    0.021   -0.074  -15.151  3.747  0.067 
 C3 #7      O12 #3      3.222    0.212    0.645   -0.432   10.968  3.916  0.061 
 C3 #7      N6 #5       2.836    2.428    3.795   -1.367   10.275  4.055  0.068 
 C4 #8      S1 #1       3.078    3.020    5.109   -2.089   -8.249  4.225  0.135 
 C4 #8      O8 #2       4.160   -0.057    0.031   -0.087    9.775  3.936  0.063 
 C4 #8      O12 #3      3.356    0.073    0.405   -0.332   14.051  3.916  0.061 
 C5 #9      O8 #2       2.819    1.106    2.000   -0.894  -16.363  3.771  0.068 
 C5 #9      O12 #3      3.081    0.236    0.711   -0.475  -17.434  3.747  0.067 
 C5 #9      O13 #4      3.644   -0.065    0.095   -0.160  -16.844  3.747  0.067 
 C5 #9      C2 #6       3.100    0.527    1.167   -0.640   11.496  3.938  0.068 
 C7 #10     O12 #3      3.622   -0.061    0.111   -0.172  -26.451  3.776  0.066 
 C7 #10     C2 #6       3.723   -0.055    0.148   -0.203   17.080  3.961  0.068 
 C7 #10     C3 #7       4.113   -0.067    0.063   -0.130  -17.930  4.095  0.067 
 C7 #10     C4 #8       3.695   -0.020    0.241   -0.261  -14.949  4.095  0.067 
 C9 #11     S1 #1       4.404   -0.113    0.054   -0.167    7.505  4.111  0.131 
 C9 #11     O13 #4      3.546   -0.057    0.133   -0.191  -11.054  3.747  0.067 
 C9 #11     N6 #5       2.757    2.305    3.647   -1.342  -10.261  3.914  0.070 
 C9 #11     C4 #8       3.782   -0.047    0.170   -0.216   -5.245  4.075  0.067 
 C10 #12    S1 #1       4.040   -0.130    0.164   -0.294    0.000  4.111  0.131 
 C10 #12    O13 #4      4.042   -0.056    0.025   -0.081    0.000  3.747  0.067 
 C10 #12    C2 #6       4.317   -0.054    0.021   -0.074    0.000  3.938  0.068 
 C10 #12    C3 #7       3.631   -0.003    0.279   -0.282    0.000  4.075  0.067 
 C10 #12    C7 #10      2.833    1.890    3.073   -1.183    0.000  3.961  0.068 
 C11 #13    O12 #3      3.986   -0.059    0.030   -0.089    0.000  3.747  0.067 
 C11 #13    O13 #4      4.041   -0.056    0.025   -0.081    0.000  3.747  0.067 
 C11 #13    N6 #5       3.235    0.222    0.703   -0.482    0.000  3.914  0.070 
 C11 #13    C4 #8       3.478    0.092    0.465   -0.373    0.000  4.075  0.067 
 C11 #13    C5 #9       3.943   -0.068    0.067   -0.135    0.000  3.938  0.068 
 C11 #13    C7 #10      3.922   -0.068    0.077   -0.145    0.000  3.961  0.068 
 C14 #14    N6 #5       4.192   -0.060    0.029   -0.089    0.000  3.914  0.070 
 C14 #14    C5 #9       3.813   -0.065    0.102   -0.167    0.000  3.938  0.068 
 C14 #14    C7 #10      3.679   -0.048    0.171   -0.219    0.000  3.961  0.068 
 H2 #15     O12 #3      2.773    0.066    0.282   -0.216    0.000  3.280  0.036 
 H2 #15     N6 #5       3.546   -0.030    0.032   -0.061    0.000  3.563  0.030 
 H2 #15     C4 #8       3.294    0.017    0.140   -0.123    0.000  3.793  0.025 
 H3 #16     S1 #1       3.767   -0.047    0.061   -0.107    3.518  3.841  0.047 
 H3 #16     C5 #9       3.515   -0.028    0.038   -0.065    4.593  3.599  0.028 
 H3 #16     C11 #13     2.984    0.083    0.272   -0.190    0.000  3.599  0.028 
 H3 #16     H2 #15      2.446    0.074    0.226   -0.152    0.000  2.970  0.022 
 H4 #17     S1 #1       4.142   -0.040    0.018   -0.058    4.271  3.841  0.047 
 H4 #17     N6 #5       3.427   -0.028    0.049   -0.077   -4.439  3.563  0.030 
 H4 #17     C2 #6       3.500   -0.027    0.040   -0.067    3.491  3.599  0.028 
 H4 #17     C10 #12     2.727    0.382    0.721   -0.339    0.000  3.599  0.028 
 H4 #17     H3 #16      2.383    0.121    0.301   -0.180    2.303  2.970  0.022 
 H5 #18     S1 #1       3.013    0.388    0.845   -0.457    0.000  3.841  0.047 
 H5 #18     O8 #2       3.285   -0.035    0.041   -0.076    0.000  3.325  0.035 
 H5 #18     O12 #3      2.846    0.026    0.208   -0.182    0.000  3.280  0.036 
 H5 #18     C2 #6       3.702   -0.027    0.020   -0.047    0.000  3.599  0.028 
 H5 #18     C3 #7       3.174    0.059    0.215   -0.157    0.000  3.793  0.025 
 H5 #18     C7 #10      3.033    0.069    0.247   -0.177    0.000  3.633  0.027 
 H5 #18     C9 #11      2.719    0.397    0.742   -0.345    0.000  3.599  0.028 
 H5 #18     H4 #17      2.620    0.004    0.102   -0.098    0.000  2.970  0.022 
 H9 #19     N6 #5       3.055    0.035    0.197   -0.162    0.000  3.563  0.030 
 H9 #19     C5 #9       2.671    0.501    0.888   -0.387    0.000  3.599  0.028 
 H9 #19     C7 #10      2.849    0.226    0.492   -0.266    0.000  3.633  0.027 
 H9 #19     H5 #18      2.494    0.047    0.181   -0.134    0.000  2.970  0.022 
 H101 #20   O8 #2       3.368   -0.035    0.030   -0.065    0.000  3.325  0.035 
 H101 #20   N6 #5       3.401   -0.027    0.054   -0.081    0.000  3.563  0.030 
 H101 #20   C4 #8       2.775    0.525    0.896   -0.371    0.000  3.793  0.025 
 H101 #20   C7 #10      3.890   -0.024    0.011   -0.035    0.000  3.633  0.027 
 H101 #20   C14 #14     2.762    0.320    0.632   -0.312    0.000  3.599  0.028 
 H101 #20   H4 #17      2.588    0.012    0.118   -0.106    0.000  2.970  0.022 
 H101 #20   H5 #18      2.462    0.064    0.210   -0.146    0.000  2.970  0.022 
 H101 #20   H9 #19      2.540    0.028    0.147   -0.119    0.000  2.970  0.022 
 H102 #21   S1 #1       4.316   -0.034    0.010   -0.044    0.000  3.841  0.047 
 H102 #21   O8 #2       2.655    0.217    0.521   -0.304    0.000  3.325  0.035 
 H102 #21   N6 #5       2.778    0.268    0.567   -0.299    0.000  3.563  0.030 
 H102 #21   C3 #7       3.597   -0.021    0.048   -0.069    0.000  3.793  0.025 
 H102 #21   C4 #8       2.676    0.799    1.267   -0.468    0.000  3.793  0.025 
 H102 #21   C7 #10      3.041    0.065    0.240   -0.175    0.000  3.633  0.027 
 H102 #21   C14 #14     2.757    0.328    0.644   -0.316    0.000  3.599  0.028 
 H102 #21   H4 #17      2.926   -0.021    0.026   -0.048    0.000  2.970  0.022 
 H102 #21   H5 #18      3.063   -0.021    0.014   -0.035    0.000  2.970  0.022 
 H102 #21   H9 #19      3.074   -0.021    0.014   -0.034    0.000  2.970  0.022 
 H111 #22   S1 #1       3.016    0.383    0.837   -0.454    0.000  3.841  0.047 
 H111 #22   O13 #4      3.528   -0.031    0.014   -0.045    0.000  3.280  0.036 
 H111 #22   N6 #5       2.910    0.121    0.342   -0.222    0.000  3.563  0.030 
 H111 #22   C3 #7       2.801    0.467    0.816   -0.350    0.000  3.793  0.025 
 H111 #22   C4 #8       3.401   -0.004    0.096   -0.100    0.000  3.793  0.025 
 H111 #22   C5 #9       3.625   -0.028    0.026   -0.054    0.000  3.599  0.028 
 H111 #22   C7 #10      3.343   -0.016    0.078   -0.094    0.000  3.633  0.027 
 H111 #22   H2 #15      3.077   -0.021    0.014   -0.034    0.000  2.970  0.022 
 H112 #23   S1 #1       3.757   -0.047    0.063   -0.109    0.000  3.841  0.047 
 H112 #23   C3 #7       2.766    0.544    0.923   -0.379    0.000  3.793  0.025 
 H112 #23   C4 #8       3.883   -0.024    0.018   -0.042    0.000  3.793  0.025 
 H112 #23   H2 #15      2.502    0.043    0.175   -0.131    0.000  2.970  0.022 
 H112 #23   H3 #16      2.832   -0.019    0.039   -0.059    0.000  2.970  0.022 
 H113 #24   S1 #1       2.933    0.579    1.122   -0.544    0.000  3.841  0.047 
 H113 #24   N6 #5       3.711   -0.028    0.018   -0.046    0.000  3.563  0.030 
 H113 #24   C3 #7       3.466   -0.012    0.076   -0.089    0.000  3.793  0.025 
 H113 #24   H2 #15      2.487    0.050    0.187   -0.137    0.000  2.970  0.022 
 H141 #25   O8 #2       3.353   -0.035    0.032   -0.067    0.000  3.325  0.035 
 H141 #25   C10 #12     2.781    0.289    0.588   -0.299    0.000  3.599  0.028 
 H141 #25   H9 #19      2.510    0.040    0.169   -0.129    0.000  2.970  0.022 
 H141 #25   H101 #20    2.585    0.013    0.120   -0.107    0.000  2.970  0.022 
 H141 #25   H102 #21    3.137   -0.019    0.011   -0.030    0.000  2.970  0.022 
 H142 #26   O8 #2       2.631    0.252    0.575   -0.323    0.000  3.325  0.035 
 H142 #26   C10 #12     3.458   -0.026    0.047   -0.073    0.000  3.599  0.028 
 H142 #26   H9 #19      2.469    0.060    0.203   -0.143    0.000  2.970  0.022 
 H143 #27   O8 #2       2.650    0.223    0.531   -0.308    0.000  3.325  0.035 
 H143 #27   C7 #10      3.872   -0.024    0.012   -0.036    0.000  3.633  0.027 
 H143 #27   C10 #12     2.776    0.297    0.599   -0.302    0.000  3.599  0.028 
 H143 #27   H9 #19      3.064   -0.021    0.014   -0.035    0.000  2.970  0.022 
 H143 #27   H101 #20    3.126   -0.020    0.011   -0.031    0.000  2.970  0.022 
 H143 #27   H102 #21    2.572    0.017    0.127   -0.110    0.000  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


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

 New Subject Molecule:
                                                                       9832115511

 
 
 New Structure Name/Conformational Index: CIZJAW

 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>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 SI1 #1       19    SI3 #2       19    SI20 #3      19    SI40 #4      19
 CL2 #5       12    CL4 #6       12    C2 #7        20    C4 #8        20
 C11 #9        1    C12 #10       1    C21 #11       1    C22 #12       1
 C23 #13       1    C31 #14       1    C32 #15       1    C41 #16       1
 C42 #17       1    C43 #18       1    H1 #19        5    H2 #20        5
 H3 #21        5    H4 #22        5    H5 #23        5    H6 #24        5
 H7 #25        5    H8 #26        5    H9 #27        5    H10 #28       5
 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    H21 #39       5    H22 #40       5
 H23 #41       5    H24 #42       5    H25 #43       5    H26 #44       5
 H27 #45       5    H28 #46       5    H29 #47       5    H30 #48       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 SI1 #1      SI     SI3 #2      SI     SI20 #3     SI     SI40 #4     SI  
 CL2 #5      CL     CL4 #6      CL     C2 #7       CR4R   C4 #8       CR4R
 C11 #9      CR     C12 #10     CR     C21 #11     CR     C22 #12     CR  
 C23 #13     CR     C31 #14     CR     C32 #15     CR     C41 #16     CR  
 C42 #17     CR     C43 #18     CR     H1 #19      HC     H2 #20      HC  
 H3 #21      HC     H4 #22      HC     H5 #23      HC     H6 #24      HC  
 H7 #25      HC     H8 #26      HC     H9 #27      HC     H10 #28     HC  
 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     H21 #39     HC     H22 #40     HC  
 H23 #41     HC     H24 #42     HC     H25 #43     HC     H26 #44     HC  
 H27 #45     HC     H28 #46     HC     H29 #47     HC     H30 #48     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 SI1 #1     0.387    SI3 #2     0.387    SI20 #3    0.354    SI40 #4    0.354
 CL2 #5    -0.290    CL4 #6    -0.290    C2 #7     -0.049    C4 #8     -0.049
 C11 #9    -0.081    C12 #10   -0.081    C21 #11   -0.081    C22 #12   -0.081
 C23 #13   -0.081    C31 #14   -0.081    C32 #15   -0.081    C41 #16   -0.081
 C42 #17   -0.081    C43 #18   -0.081    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    H21 #39    0.000    H22 #40    0.000
 H23 #41    0.000    H24 #42    0.000    H25 #43    0.000    H26 #44    0.000
 H27 #45    0.000    H28 #46    0.000    H29 #47    0.000    H30 #48    0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 SI1 #1     0.000    SI3 #2     0.000    SI20 #3    0.000    SI40 #4    0.000
 CL2 #5     0.000    CL4 #6     0.000    C2 #7      0.000    C4 #8      0.000
 C11 #9     0.000    C12 #10    0.000    C21 #11    0.000    C22 #12    0.000
 C23 #13    0.000    C31 #14    0.000    C32 #15    0.000    C41 #16    0.000
 C42 #17    0.000    C43 #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    H21 #39    0.000    H22 #40    0.000
 H23 #41    0.000    H24 #42    0.000    H25 #43    0.000    H26 #44    0.000
 H27 #45    0.000    H28 #46    0.000    H29 #47    0.000    H30 #48    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)      7.48409
 
 Bond Stretching          2.09548
 Angle Bending            7.83023
 Out-of-Plane Bending     0.00000
 Stretch-Bend            -2.26260
 Bond Torsion
     Rotatable Bonds      0.24559
     Ring Bonds           4.00766
     Total Torsion        4.25326
 Nonbonded
     vdW Repulsion       45.70113
     vdW Attraction     -46.28071
     Net vdW             -0.57958
 Electrostatic           -3.85269
 
     RMS gradient =  1.23E-02 Kcal/A
 OPTIMOL>  # anal
 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
 ----------------------------------------------------------------------------------------
 SI1 #1     C2 #7         19   20     0      1.904    1.900    0.004     0.003     2.288
 SI1 #1     C4 #8         19   20     0      1.904    1.900    0.004     0.003     2.288
 SI1 #1     C11 #9        19    1     0      1.845    1.830    0.015     0.044     2.866
 SI1 #1     C12 #10       19    1     0      1.836    1.830    0.006     0.006     2.866
 SI3 #2     C2 #7         19   20     0      1.904    1.900    0.004     0.003     2.288
 SI3 #2     C4 #8         19   20     0      1.904    1.900    0.004     0.003     2.288
 SI3 #2     C31 #14       19    1     0      1.845    1.830    0.015     0.044     2.866
 SI3 #2     C32 #15       19    1     0      1.836    1.830    0.006     0.006     2.866
 SI20 #3    C2 #7         19   20     0      1.918    1.900    0.018     0.050     2.288
 SI20 #3    C21 #11       19    1     0      1.871    1.830    0.041     0.316     2.866
 SI20 #3    C22 #12       19    1     0      1.865    1.830    0.035     0.236     2.866
 SI20 #3    C23 #13       19    1     0      1.871    1.830    0.041     0.317     2.866
 SI40 #4    C4 #8         19   20     0      1.918    1.900    0.018     0.050     2.288
 SI40 #4    C41 #16       19    1     0      1.865    1.830    0.035     0.236     2.866
 SI40 #4    C42 #17       19    1     0      1.871    1.830    0.041     0.317     2.866
 SI40 #4    C43 #18       19    1     0      1.871    1.830    0.041     0.317     2.866
 CL2 #5     C2 #7         12   20     0      1.769    1.751    0.018     0.063     2.859
 CL4 #6     C4 #8         12   20     0      1.769    1.751    0.018     0.063     2.859
 C11 #9     H1 #19         1    5     0      1.095    1.093    0.002     0.001     4.766
 C11 #9     H2 #20         1    5     0      1.095    1.093    0.002     0.001     4.766
 C11 #9     H3 #21         1    5     0      1.093    1.093    0.000     0.000     4.766
 C12 #10    H4 #22         1    5     0      1.095    1.093    0.002     0.001     4.766
 C12 #10    H5 #23         1    5     0      1.095    1.093    0.002     0.001     4.766
 C12 #10    H6 #24         1    5     0      1.094    1.093    0.001     0.000     4.766
 C21 #11    H7 #25         1    5     0      1.094    1.093    0.001     0.001     4.766
 C21 #11    H8 #26         1    5     0      1.094    1.093    0.001     0.000     4.766
 C21 #11    H9 #27         1    5     0      1.094    1.093    0.001     0.000     4.766
 C22 #12    H10 #28        1    5     0      1.092    1.093   -0.001     0.000     4.766
 C22 #12    H11 #29        1    5     0      1.095    1.093    0.002     0.001     4.766
 C22 #12    H12 #30        1    5     0      1.092    1.093   -0.001     0.000     4.766
 C23 #13    H13 #31        1    5     0      1.094    1.093    0.001     0.001     4.766
 C23 #13    H14 #32        1    5     0      1.094    1.093    0.001     0.000     4.766
 C23 #13    H15 #33        1    5     0      1.094    1.093    0.001     0.000     4.766
 C31 #14    H16 #34        1    5     0      1.095    1.093    0.002     0.001     4.766
 C31 #14    H17 #35        1    5     0      1.095    1.093    0.002     0.001     4.766
 C31 #14    H18 #36        1    5     0      1.093    1.093    0.000     0.000     4.766
 C32 #15    H19 #37        1    5     0      1.095    1.093    0.002     0.001     4.766
 C32 #15    H20 #38        1    5     0      1.095    1.093    0.002     0.001     4.766
 C32 #15    H21 #39        1    5     0      1.093    1.093    0.000     0.000     4.766
 C41 #16    H22 #40        1    5     0      1.095    1.093    0.002     0.001     4.766
 C41 #16    H23 #41        1    5     0      1.092    1.093   -0.001     0.000     4.766
 C41 #16    H24 #42        1    5     0      1.092    1.093   -0.001     0.000     4.766
 C42 #17    H25 #43        1    5     0      1.094    1.093    0.001     0.000     4.766
 C42 #17    H26 #44        1    5     0      1.094    1.093    0.001     0.001     4.766
 C42 #17    H27 #45        1    5     0      1.094    1.093    0.001     0.000     4.766
 C43 #18    H28 #46        1    5     0      1.094    1.093    0.001     0.001     4.766
 C43 #18    H29 #47        1    5     0      1.094    1.093    0.001     0.000     4.766
 C43 #18    H30 #48        1    5     0      1.094    1.093    0.001     0.000     4.766

      TOTAL BOND STRAIN ENERGY =     2.0955


 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   SI1 #1     C4    20   19   20    4      90.909     89.931      0.978      0.017      0.802
 C2   SI1 #1     C11   20   19    1    0     112.071    108.828      3.243      0.148      0.656
 C2   SI1 #1     C12   20   19    1    0     115.285    108.828      6.457      0.572      0.656
 C4   SI1 #1     C11   20   19    1    0     112.071    108.828      3.243      0.148      0.656
 C4   SI1 #1     C12   20   19    1    0     115.288    108.828      6.460      0.573      0.656
 C11  SI1 #1     C12    1   19    1    0     110.099    113.339     -3.240      0.145      0.616
 C2   SI3 #2     C4    20   19   20    4      90.910     89.931      0.979      0.017      0.802
 C2   SI3 #2     C31   20   19    1    0     112.074    108.828      3.246      0.148      0.656
 C2   SI3 #2     C32   20   19    1    0     115.283    108.828      6.455      0.572      0.656
 C4   SI3 #2     C31   20   19    1    0     112.073    108.828      3.245      0.148      0.656
 C4   SI3 #2     C32   20   19    1    0     115.283    108.828      6.455      0.572      0.656
 C31  SI3 #2     C32    1   19    1    0     110.100    113.339     -3.239      0.145      0.616
 C2   SI20 #3    C21   20   19    1    0     108.881    108.828      0.053      0.000      0.656
 C2   SI20 #3    C22   20   19    1    0     111.871    108.828      3.043      0.130      0.656
 C2   SI20 #3    C23   20   19    1    0     108.881    108.828      0.053      0.000      0.656
 C21  SI20 #3    C22    1   19    1    0     108.454    113.339     -4.885      0.333      0.616
 C21  SI20 #3    C23    1   19    1    0     110.299    113.339     -3.040      0.127      0.616
 C22  SI20 #3    C23    1   19    1    0     108.452    113.339     -4.887      0.333      0.616
 C4   SI40 #4    C41   20   19    1    0     111.870    108.828      3.042      0.130      0.656
 C4   SI40 #4    C42   20   19    1    0     108.881    108.828      0.053      0.000      0.656
 C4   SI40 #4    C43   20   19    1    0     108.879    108.828      0.051      0.000      0.656
 C41  SI40 #4    C42    1   19    1    0     108.455    113.339     -4.884      0.333      0.616
 C41  SI40 #4    C43    1   19    1    0     108.455    113.339     -4.884      0.333      0.616
 C42  SI40 #4    C43    1   19    1    0     110.299    113.339     -3.040      0.127      0.616
 SI1  C2 #7      SI3   19   20   19    4      87.103     88.477     -1.374      0.038      0.921
 SI1  C2 #7      SI20  19   20   19    0     125.233    122.298      2.935      0.105      0.567
 SI1  C2 #7      CL2   19   20   12    0     106.893    105.821      1.072      0.024      0.973
 SI3  C2 #7      SI20  19   20   19    0     125.232    122.298      2.934      0.105      0.567
 SI3  C2 #7      CL2   19   20   12    0     106.894    105.821      1.073      0.024      0.973
 SI20 C2 #7      CL2   19   20   12    0     103.613    105.821     -2.208      0.106      0.973
 SI1  C4 #8      SI3   19   20   19    4      87.104     88.477     -1.373      0.038      0.921
 SI1  C4 #8      SI40  19   20   19    0     125.233    122.298      2.935      0.105      0.567
 SI1  C4 #8      CL4   19   20   12    0     106.891    105.821      1.070      0.024      0.973
 SI3  C4 #8      SI40  19   20   19    0     125.235    122.298      2.937      0.105      0.567
 SI3  C4 #8      CL4   19   20   12    0     106.894    105.821      1.073      0.024      0.973
 SI40 C4 #8      CL4   19   20   12    0     103.612    105.821     -2.209      0.106      0.973
 SI1  C11 #9     H1    19    1    5    0     110.927    113.195     -2.268      0.052      0.450
 SI1  C11 #9     H2    19    1    5    0     110.924    113.195     -2.271      0.052      0.450
 SI1  C11 #9     H3    19    1    5    0     112.743    113.195     -0.452      0.002      0.450
 H1   C11 #9     H2     5    1    5    0     106.833    108.836     -2.003      0.046      0.516
 H1   C11 #9     H3     5    1    5    0     107.574    108.836     -1.262      0.018      0.516
 H2   C11 #9     H3     5    1    5    0     107.577    108.836     -1.259      0.018      0.516
 SI1  C12 #10    H4    19    1    5    0     110.849    113.195     -2.346      0.055      0.450
 SI1  C12 #10    H5    19    1    5    0     110.851    113.195     -2.344      0.055      0.450
 SI1  C12 #10    H6    19    1    5    0     113.740    113.195      0.545      0.003      0.450
 H4   C12 #10    H5     5    1    5    0     107.088    108.836     -1.748      0.035      0.516
 H4   C12 #10    H6     5    1    5    0     106.993    108.836     -1.843      0.039      0.516
 H5   C12 #10    H6     5    1    5    0     106.993    108.836     -1.843      0.039      0.516
 SI20 C21 #11    H7    19    1    5    0     110.427    113.195     -2.768      0.077      0.450
 SI20 C21 #11    H8    19    1    5    0     111.511    113.195     -1.684      0.028      0.450
 SI20 C21 #11    H9    19    1    5    0     110.934    113.195     -2.261      0.051      0.450
 H7   C21 #11    H8     5    1    5    0     107.749    108.836     -1.087      0.013      0.516
 H7   C21 #11    H9     5    1    5    0     107.904    108.836     -0.932      0.010      0.516
 H8   C21 #11    H9     5    1    5    0     108.177    108.836     -0.659      0.005      0.516
 SI20 C22 #12    H10   19    1    5    0     111.898    113.195     -1.297      0.017      0.450
 SI20 C22 #12    H11   19    1    5    0     109.957    113.195     -3.238      0.106      0.450
 SI20 C22 #12    H12   19    1    5    0     111.895    113.195     -1.300      0.017      0.450
 H10  C22 #12    H11    5    1    5    0     107.197    108.836     -1.639      0.031      0.516
 H10  C22 #12    H12    5    1    5    0     108.477    108.836     -0.359      0.001      0.516
 H11  C22 #12    H12    5    1    5    0     107.196    108.836     -1.640      0.031      0.516
 SI20 C23 #13    H13   19    1    5    0     110.427    113.195     -2.768      0.077      0.450
 SI20 C23 #13    H14   19    1    5    0     110.934    113.195     -2.261      0.051      0.450
 SI20 C23 #13    H15   19    1    5    0     111.509    113.195     -1.686      0.028      0.450
 H13  C23 #13    H14    5    1    5    0     107.908    108.836     -0.928      0.010      0.516
 H13  C23 #13    H15    5    1    5    0     107.747    108.836     -1.089      0.014      0.516
 H14  C23 #13    H15    5    1    5    0     108.179    108.836     -0.657      0.005      0.516
 SI3  C31 #14    H16   19    1    5    0     110.928    113.195     -2.267      0.052      0.450
 SI3  C31 #14    H17   19    1    5    0     110.926    113.195     -2.269      0.052      0.450
 SI3  C31 #14    H18   19    1    5    0     112.742    113.195     -0.453      0.002      0.450
 H16  C31 #14    H17    5    1    5    0     106.833    108.836     -2.003      0.046      0.516
 H16  C31 #14    H18    5    1    5    0     107.574    108.836     -1.262      0.018      0.516
 H17  C31 #14    H18    5    1    5    0     107.574    108.836     -1.262      0.018      0.516
 SI3  C32 #15    H19   19    1    5    0     110.848    113.195     -2.347      0.055      0.450
 SI3  C32 #15    H20   19    1    5    0     110.848    113.195     -2.347      0.055      0.450
 SI3  C32 #15    H21   19    1    5    0     113.745    113.195      0.550      0.003      0.450
 H19  C32 #15    H20    5    1    5    0     107.087    108.836     -1.749      0.035      0.516
 H19  C32 #15    H21    5    1    5    0     106.992    108.836     -1.844      0.039      0.516
 H20  C32 #15    H21    5    1    5    0     106.994    108.836     -1.842      0.039      0.516
 SI40 C41 #16    H22   19    1    5    0     109.957    113.195     -3.238      0.106      0.450
 SI40 C41 #16    H23   19    1    5    0     111.896    113.195     -1.299      0.017      0.450
 SI40 C41 #16    H24   19    1    5    0     111.899    113.195     -1.296      0.017      0.450
 H22  C41 #16    H23    5    1    5    0     107.197    108.836     -1.639      0.031      0.516
 H22  C41 #16    H24    5    1    5    0     107.197    108.836     -1.639      0.031      0.516
 H23  C41 #16    H24    5    1    5    0     108.473    108.836     -0.363      0.001      0.516
 SI40 C42 #17    H25   19    1    5    0     111.510    113.195     -1.685      0.028      0.450
 SI40 C42 #17    H26   19    1    5    0     110.424    113.195     -2.771      0.077      0.450
 SI40 C42 #17    H27   19    1    5    0     110.934    113.195     -2.261      0.051      0.450
 H25  C42 #17    H26    5    1    5    0     107.751    108.836     -1.085      0.013      0.516
 H25  C42 #17    H27    5    1    5    0     108.182    108.836     -0.654      0.005      0.516
 H26  C42 #17    H27    5    1    5    0     107.903    108.836     -0.933      0.010      0.516
 SI40 C43 #18    H28   19    1    5    0     110.426    113.195     -2.769      0.077      0.450
 SI40 C43 #18    H29   19    1    5    0     111.512    113.195     -1.683      0.028      0.450
 SI40 C43 #18    H30   19    1    5    0     110.935    113.195     -2.260      0.051      0.450
 H28  C43 #18    H29    5    1    5    0     107.747    108.836     -1.089      0.014      0.516
 H28  C43 #18    H30    5    1    5    0     107.903    108.836     -0.933      0.010      0.516
 H29  C43 #18    H30    5    1    5    0     108.181    108.836     -0.655      0.005      0.516

     TOTAL ANGLE STRAIN ENERGY =     7.8302


 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   SI1 #1     C4    20   19   20    4      90.909      0.978      0.004      0.003      0.300
 C4   SI1 #1     C2    20   19   20    4      90.909      0.978      0.004      0.003      0.300
 C2   SI1 #1     C11   20   19    1    0     112.071      3.243      0.004      0.010      0.300
 C11  SI1 #1     C2     1   19   20    0     112.071      3.243      0.015      0.036      0.300
 C2   SI1 #1     C12   20   19    1    0     115.285      6.457      0.004      0.020      0.300
 C12  SI1 #1     C2     1   19   20    0     115.285      6.457      0.006      0.027      0.300
 C4   SI1 #1     C11   20   19    1    0     112.071      3.243      0.004      0.010      0.300
 C11  SI1 #1     C4     1   19   20    0     112.071      3.243      0.015      0.036      0.300
 C4   SI1 #1     C12   20   19    1    0     115.288      6.460      0.004      0.020      0.300
 C12  SI1 #1     C4     1   19   20    0     115.288      6.460      0.006      0.027      0.300
 C11  SI1 #1     C12    1   19    1    0     110.099     -3.240      0.015     -0.036      0.300
 C12  SI1 #1     C11    1   19    1    0     110.099     -3.240      0.006     -0.014      0.300
 C2   SI3 #2     C4    20   19   20    4      90.910      0.979      0.004      0.003      0.300
 C4   SI3 #2     C2    20   19   20    4      90.910      0.979      0.004      0.003      0.300
 C2   SI3 #2     C31   20   19    1    0     112.074      3.246      0.004      0.010      0.300
 C31  SI3 #2     C2     1   19   20    0     112.074      3.246      0.015      0.036      0.300
 C2   SI3 #2     C32   20   19    1    0     115.283      6.455      0.004      0.020      0.300
 C32  SI3 #2     C2     1   19   20    0     115.283      6.455      0.006      0.027      0.300
 C4   SI3 #2     C31   20   19    1    0     112.073      3.245      0.004      0.010      0.300
 C31  SI3 #2     C4     1   19   20    0     112.073      3.245      0.015      0.036      0.300
 C4   SI3 #2     C32   20   19    1    0     115.283      6.455      0.004      0.020      0.300
 C32  SI3 #2     C4     1   19   20    0     115.283      6.455      0.006      0.027      0.300
 C31  SI3 #2     C32    1   19    1    0     110.100     -3.239      0.015     -0.036      0.300
 C32  SI3 #2     C31    1   19    1    0     110.100     -3.239      0.006     -0.014      0.300
 C2   SI20 #3    C21   20   19    1    0     108.881      0.053      0.018      0.001      0.300
 C21  SI20 #3    C2     1   19   20    0     108.881      0.053      0.041      0.002      0.300
 C2   SI20 #3    C22   20   19    1    0     111.871      3.043      0.018      0.041      0.300
 C22  SI20 #3    C2     1   19   20    0     111.871      3.043      0.035      0.080      0.300
 C2   SI20 #3    C23   20   19    1    0     108.881      0.053      0.018      0.001      0.300
 C23  SI20 #3    C2     1   19   20    0     108.881      0.053      0.041      0.002      0.300
 C21  SI20 #3    C22    1   19    1    0     108.454     -4.885      0.041     -0.150      0.300
 C22  SI20 #3    C21    1   19    1    0     108.454     -4.885      0.035     -0.129      0.300
 C21  SI20 #3    C23    1   19    1    0     110.299     -3.040      0.041     -0.093      0.300
 C23  SI20 #3    C21    1   19    1    0     110.299     -3.040      0.041     -0.094      0.300
 C22  SI20 #3    C23    1   19    1    0     108.452     -4.887      0.035     -0.129      0.300
 C23  SI20 #3    C22    1   19    1    0     108.452     -4.887      0.041     -0.150      0.300
 C4   SI40 #4    C41   20   19    1    0     111.870      3.042      0.018      0.041      0.300
 C41  SI40 #4    C4     1   19   20    0     111.870      3.042      0.035      0.080      0.300
 C4   SI40 #4    C42   20   19    1    0     108.881      0.053      0.018      0.001      0.300
 C42  SI40 #4    C4     1   19   20    0     108.881      0.053      0.041      0.002      0.300
 C4   SI40 #4    C43   20   19    1    0     108.879      0.051      0.018      0.001      0.300
 C43  SI40 #4    C4     1   19   20    0     108.879      0.051      0.041      0.002      0.300
 C41  SI40 #4    C42    1   19    1    0     108.455     -4.884      0.035     -0.129      0.300
 C42  SI40 #4    C41    1   19    1    0     108.455     -4.884      0.041     -0.150      0.300
 C41  SI40 #4    C43    1   19    1    0     108.455     -4.884      0.035     -0.129      0.300
 C43  SI40 #4    C41    1   19    1    0     108.455     -4.884      0.041     -0.150      0.300
 C42  SI40 #4    C43    1   19    1    0     110.299     -3.040      0.041     -0.094      0.300
 C43  SI40 #4    C42    1   19    1    0     110.299     -3.040      0.041     -0.094      0.300
 SI1  C2 #7      SI3   19   20   19    4      87.103     -1.374      0.004     -0.007      0.500
 SI3  C2 #7      SI1   19   20   19    4      87.103     -1.374      0.004     -0.007      0.500
 SI1  C2 #7      SI20  19   20   19    0     125.233      2.935      0.004      0.015      0.500
 SI20 C2 #7      SI1   19   20   19    0     125.233      2.935      0.018      0.065      0.500
 SI1  C2 #7      CL2   19   20   12    0     106.893      1.072      0.004      0.006      0.500
 CL2  C2 #7      SI1   12   20   19    0     106.893      1.072      0.018      0.024      0.500
 SI3  C2 #7      SI20  19   20   19    0     125.232      2.934      0.004      0.015      0.500
 SI20 C2 #7      SI3   19   20   19    0     125.232      2.934      0.018      0.065      0.500
 SI3  C2 #7      CL2   19   20   12    0     106.894      1.073      0.004      0.006      0.500
 CL2  C2 #7      SI3   12   20   19    0     106.894      1.073      0.018      0.024      0.500
 SI20 C2 #7      CL2   19   20   12    0     103.613     -2.208      0.018     -0.049      0.500
 CL2  C2 #7      SI20  12   20   19    0     103.613     -2.208      0.018     -0.049      0.500
 SI1  C4 #8      SI3   19   20   19    4      87.104     -1.373      0.004     -0.007      0.500
 SI3  C4 #8      SI1   19   20   19    4      87.104     -1.373      0.004     -0.007      0.500
 SI1  C4 #8      SI40  19   20   19    0     125.233      2.935      0.004      0.015      0.500
 SI40 C4 #8      SI1   19   20   19    0     125.233      2.935      0.018      0.065      0.500
 SI1  C4 #8      CL4   19   20   12    0     106.891      1.070      0.004      0.006      0.500
 CL4  C4 #8      SI1   12   20   19    0     106.891      1.070      0.018      0.024      0.500
 SI3  C4 #8      SI40  19   20   19    0     125.235      2.937      0.004      0.015      0.500
 SI40 C4 #8      SI3   19   20   19    0     125.235      2.937      0.018      0.065      0.500
 SI3  C4 #8      CL4   19   20   12    0     106.894      1.073      0.004      0.006      0.500
 CL4  C4 #8      SI3   12   20   19    0     106.894      1.073      0.018      0.024      0.500
 SI40 C4 #8      CL4   19   20   12    0     103.612     -2.209      0.018     -0.049      0.500
 CL4  C4 #8      SI40  12   20   19    0     103.612     -2.209      0.018     -0.050      0.500
 SI1  C11 #9     H1    19    1    5    0     110.927     -2.268      0.015     -0.030      0.350
 H1   C11 #9     SI1    5    1   19    0     110.927     -2.268      0.002      0.000      0.050
 SI1  C11 #9     H2    19    1    5    0     110.924     -2.271      0.015     -0.030      0.350
 H2   C11 #9     SI1    5    1   19    0     110.924     -2.271      0.002      0.000      0.050
 SI1  C11 #9     H3    19    1    5    0     112.743     -0.452      0.015     -0.006      0.350
 H3   C11 #9     SI1    5    1   19    0     112.743     -0.452      0.000      0.000      0.050
 H1   C11 #9     H2     5    1    5    0     106.833     -2.003      0.002     -0.001      0.115
 H2   C11 #9     H1     5    1    5    0     106.833     -2.003      0.002     -0.001      0.115
 H1   C11 #9     H3     5    1    5    0     107.574     -1.262      0.002     -0.001      0.115
 H3   C11 #9     H1     5    1    5    0     107.574     -1.262      0.000      0.000      0.115
 H2   C11 #9     H3     5    1    5    0     107.577     -1.259      0.002     -0.001      0.115
 H3   C11 #9     H2     5    1    5    0     107.577     -1.259      0.000      0.000      0.115
 SI1  C12 #10    H4    19    1    5    0     110.849     -2.346      0.006     -0.011      0.350
 H4   C12 #10    SI1    5    1   19    0     110.849     -2.346      0.002     -0.001      0.050
 SI1  C12 #10    H5    19    1    5    0     110.851     -2.344      0.006     -0.011      0.350
 H5   C12 #10    SI1    5    1   19    0     110.851     -2.344      0.002     -0.001      0.050
 SI1  C12 #10    H6    19    1    5    0     113.740      0.545      0.006      0.003      0.350
 H6   C12 #10    SI1    5    1   19    0     113.740      0.545      0.001      0.000      0.050
 H4   C12 #10    H5     5    1    5    0     107.088     -1.748      0.002     -0.001      0.115
 H5   C12 #10    H4     5    1    5    0     107.088     -1.748      0.002     -0.001      0.115
 H4   C12 #10    H6     5    1    5    0     106.993     -1.843      0.002     -0.001      0.115
 H6   C12 #10    H4     5    1    5    0     106.993     -1.843      0.001      0.000      0.115
 H5   C12 #10    H6     5    1    5    0     106.993     -1.843      0.002     -0.001      0.115
 H6   C12 #10    H5     5    1    5    0     106.993     -1.843      0.001      0.000      0.115
 SI20 C21 #11    H7    19    1    5    0     110.427     -2.768      0.041     -0.099      0.350
 H7   C21 #11    SI20   5    1   19    0     110.427     -2.768      0.001      0.000      0.050
 SI20 C21 #11    H8    19    1    5    0     111.511     -1.684      0.041     -0.060      0.350
 H8   C21 #11    SI20   5    1   19    0     111.511     -1.684      0.001      0.000      0.050
 SI20 C21 #11    H9    19    1    5    0     110.934     -2.261      0.041     -0.081      0.350
 H9   C21 #11    SI20   5    1   19    0     110.934     -2.261      0.001      0.000      0.050
 H7   C21 #11    H8     5    1    5    0     107.749     -1.087      0.001      0.000      0.115
 H8   C21 #11    H7     5    1    5    0     107.749     -1.087      0.001      0.000      0.115
 H7   C21 #11    H9     5    1    5    0     107.904     -0.932      0.001      0.000      0.115
 H9   C21 #11    H7     5    1    5    0     107.904     -0.932      0.001      0.000      0.115
 H8   C21 #11    H9     5    1    5    0     108.177     -0.659      0.001      0.000      0.115
 H9   C21 #11    H8     5    1    5    0     108.177     -0.659      0.001      0.000      0.115
 SI20 C22 #12    H10   19    1    5    0     111.898     -1.297      0.035     -0.040      0.350
 H10  C22 #12    SI20   5    1   19    0     111.898     -1.297     -0.001      0.000      0.050
 SI20 C22 #12    H11   19    1    5    0     109.957     -3.238      0.035     -0.100      0.350
 H11  C22 #12    SI20   5    1   19    0     109.957     -3.238      0.002     -0.001      0.050
 SI20 C22 #12    H12   19    1    5    0     111.895     -1.300      0.035     -0.040      0.350
 H12  C22 #12    SI20   5    1   19    0     111.895     -1.300     -0.001      0.000      0.050
 H10  C22 #12    H11    5    1    5    0     107.197     -1.639     -0.001      0.000      0.115
 H11  C22 #12    H10    5    1    5    0     107.197     -1.639      0.002     -0.001      0.115
 H10  C22 #12    H12    5    1    5    0     108.477     -0.359     -0.001      0.000      0.115
 H12  C22 #12    H10    5    1    5    0     108.477     -0.359     -0.001      0.000      0.115
 H11  C22 #12    H12    5    1    5    0     107.196     -1.640      0.002     -0.001      0.115
 H12  C22 #12    H11    5    1    5    0     107.196     -1.640     -0.001      0.000      0.115
 SI20 C23 #13    H13   19    1    5    0     110.427     -2.768      0.041     -0.099      0.350
 H13  C23 #13    SI20   5    1   19    0     110.427     -2.768      0.001      0.000      0.050
 SI20 C23 #13    H14   19    1    5    0     110.934     -2.261      0.041     -0.081      0.350
 H14  C23 #13    SI20   5    1   19    0     110.934     -2.261      0.001      0.000      0.050
 SI20 C23 #13    H15   19    1    5    0     111.509     -1.686      0.041     -0.061      0.350
 H15  C23 #13    SI20   5    1   19    0     111.509     -1.686      0.001      0.000      0.050
 H13  C23 #13    H14    5    1    5    0     107.908     -0.928      0.001      0.000      0.115
 H14  C23 #13    H13    5    1    5    0     107.908     -0.928      0.001      0.000      0.115
 H13  C23 #13    H15    5    1    5    0     107.747     -1.089      0.001      0.000      0.115
 H15  C23 #13    H13    5    1    5    0     107.747     -1.089      0.001      0.000      0.115
 H14  C23 #13    H15    5    1    5    0     108.179     -0.657      0.001      0.000      0.115
 H15  C23 #13    H14    5    1    5    0     108.179     -0.657      0.001      0.000      0.115
 SI3  C31 #14    H16   19    1    5    0     110.928     -2.267      0.015     -0.030      0.350
 H16  C31 #14    SI3    5    1   19    0     110.928     -2.267      0.002      0.000      0.050
 SI3  C31 #14    H17   19    1    5    0     110.926     -2.269      0.015     -0.030      0.350
 H17  C31 #14    SI3    5    1   19    0     110.926     -2.269      0.002      0.000      0.050
 SI3  C31 #14    H18   19    1    5    0     112.742     -0.453      0.015     -0.006      0.350
 H18  C31 #14    SI3    5    1   19    0     112.742     -0.453      0.000      0.000      0.050
 H16  C31 #14    H17    5    1    5    0     106.833     -2.003      0.002     -0.001      0.115
 H17  C31 #14    H16    5    1    5    0     106.833     -2.003      0.002     -0.001      0.115
 H16  C31 #14    H18    5    1    5    0     107.574     -1.262      0.002     -0.001      0.115
 H18  C31 #14    H16    5    1    5    0     107.574     -1.262      0.000      0.000      0.115
 H17  C31 #14    H18    5    1    5    0     107.574     -1.262      0.002     -0.001      0.115
 H18  C31 #14    H17    5    1    5    0     107.574     -1.262      0.000      0.000      0.115
 SI3  C32 #15    H19   19    1    5    0     110.848     -2.347      0.006     -0.012      0.350
 H19  C32 #15    SI3    5    1   19    0     110.848     -2.347      0.002     -0.001      0.050
 SI3  C32 #15    H20   19    1    5    0     110.848     -2.347      0.006     -0.012      0.350
 H20  C32 #15    SI3    5    1   19    0     110.848     -2.347      0.002     -0.001      0.050
 SI3  C32 #15    H21   19    1    5    0     113.745      0.550      0.006      0.003      0.350
 H21  C32 #15    SI3    5    1   19    0     113.745      0.550      0.000      0.000      0.050
 H19  C32 #15    H20    5    1    5    0     107.087     -1.749      0.002     -0.001      0.115
 H20  C32 #15    H19    5    1    5    0     107.087     -1.749      0.002     -0.001      0.115
 H19  C32 #15    H21    5    1    5    0     106.992     -1.844      0.002     -0.001      0.115
 H21  C32 #15    H19    5    1    5    0     106.992     -1.844      0.000      0.000      0.115
 H20  C32 #15    H21    5    1    5    0     106.994     -1.842      0.002     -0.001      0.115
 H21  C32 #15    H20    5    1    5    0     106.994     -1.842      0.000      0.000      0.115
 SI40 C41 #16    H22   19    1    5    0     109.957     -3.238      0.035     -0.100      0.350
 H22  C41 #16    SI40   5    1   19    0     109.957     -3.238      0.002     -0.001      0.050
 SI40 C41 #16    H23   19    1    5    0     111.896     -1.299      0.035     -0.040      0.350
 H23  C41 #16    SI40   5    1   19    0     111.896     -1.299     -0.001      0.000      0.050
 SI40 C41 #16    H24   19    1    5    0     111.899     -1.296      0.035     -0.040      0.350
 H24  C41 #16    SI40   5    1   19    0     111.899     -1.296     -0.001      0.000      0.050
 H22  C41 #16    H23    5    1    5    0     107.197     -1.639      0.002     -0.001      0.115
 H23  C41 #16    H22    5    1    5    0     107.197     -1.639     -0.001      0.000      0.115
 H22  C41 #16    H24    5    1    5    0     107.197     -1.639      0.002     -0.001      0.115
 H24  C41 #16    H22    5    1    5    0     107.197     -1.639     -0.001      0.000      0.115
 H23  C41 #16    H24    5    1    5    0     108.473     -0.363     -0.001      0.000      0.115
 H24  C41 #16    H23    5    1    5    0     108.473     -0.363     -0.001      0.000      0.115
 SI40 C42 #17    H25   19    1    5    0     111.510     -1.685      0.041     -0.060      0.350
 H25  C42 #17    SI40   5    1   19    0     111.510     -1.685      0.001      0.000      0.050
 SI40 C42 #17    H26   19    1    5    0     110.424     -2.771      0.041     -0.099      0.350
 H26  C42 #17    SI40   5    1   19    0     110.424     -2.771      0.001      0.000      0.050
 SI40 C42 #17    H27   19    1    5    0     110.934     -2.261      0.041     -0.081      0.350
 H27  C42 #17    SI40   5    1   19    0     110.934     -2.261      0.001      0.000      0.050
 H25  C42 #17    H26    5    1    5    0     107.751     -1.085      0.001      0.000      0.115
 H26  C42 #17    H25    5    1    5    0     107.751     -1.085      0.001      0.000      0.115
 H25  C42 #17    H27    5    1    5    0     108.182     -0.654      0.001      0.000      0.115
 H27  C42 #17    H25    5    1    5    0     108.182     -0.654      0.001      0.000      0.115
 H26  C42 #17    H27    5    1    5    0     107.903     -0.933      0.001      0.000      0.115
 H27  C42 #17    H26    5    1    5    0     107.903     -0.933      0.001      0.000      0.115
 SI40 C43 #18    H28   19    1    5    0     110.426     -2.769      0.041     -0.099      0.350
 H28  C43 #18    SI40   5    1   19    0     110.426     -2.769      0.001      0.000      0.050
 SI40 C43 #18    H29   19    1    5    0     111.512     -1.683      0.041     -0.060      0.350
 H29  C43 #18    SI40   5    1   19    0     111.512     -1.683      0.001      0.000      0.050
 SI40 C43 #18    H30   19    1    5    0     110.935     -2.260      0.041     -0.081      0.350
 H30  C43 #18    SI40   5    1   19    0     110.935     -2.260      0.001      0.000      0.050
 H28  C43 #18    H29    5    1    5    0     107.747     -1.089      0.001      0.000      0.115
 H29  C43 #18    H28    5    1    5    0     107.747     -1.089      0.001      0.000      0.115
 H28  C43 #18    H30    5    1    5    0     107.903     -0.933      0.001      0.000      0.115
 H30  C43 #18    H28    5    1    5    0     107.903     -0.933      0.001      0.000      0.115
 H29  C43 #18    H30    5    1    5    0     108.181     -0.655      0.001      0.000      0.115
 H30  C43 #18    H29    5    1    5    0     108.181     -0.655      0.001      0.000      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =    -2.2626


 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
 ------------------------------------------------------------------------------------------------------
 SI1  C2 #7      SI3 #2     C4       19  20  19  20     4      15.005     0.153   0.000   0.000   0.179
 SI1  C2 #7      SI3 #2     C31      19  20  19   1     0     -99.326     0.131   0.000   0.000   0.179
 SI1  C2 #7      SI3 #2     C32      19  20  19   1     0     133.684     0.157   0.000   0.000   0.179
 SI1  C2 #7      SI20 #3    C21      19  20  19   1     0     -62.338     0.001   0.000   0.000   0.179
 SI1  C2 #7      SI20 #3    C22      19  20  19   1     0      57.516     0.001   0.000   0.000   0.179
 SI1  C2 #7      SI20 #3    C23      19  20  19   1     0     177.366     0.001   0.000   0.000   0.179
 SI1  C4 #8      SI3 #2     C2       19  20  19  20     4     -15.005     0.153   0.000   0.000   0.179
 SI1  C4 #8      SI3 #2     C31      19  20  19   1     0      99.327     0.131   0.000   0.000   0.179
 SI1  C4 #8      SI3 #2     C32      19  20  19   1     0    -133.684     0.157   0.000   0.000   0.179
 SI1  C4 #8      SI40 #4    C41      19  20  19   1     0     -57.519     0.001   0.000   0.000   0.179
 SI1  C4 #8      SI40 #4    C42      19  20  19   1     0      62.335     0.001   0.000   0.000   0.179
 SI1  C4 #8      SI40 #4    C43      19  20  19   1     0    -177.371     0.001   0.000   0.000   0.179
 SI3  C2 #7      SI1 #1     C4       19  20  19  20     4     -15.004     0.153   0.000   0.000   0.179
 SI3  C2 #7      SI1 #1     C11      19  20  19   1     0      99.324     0.131   0.000   0.000   0.179
 SI3  C2 #7      SI1 #1     C12      19  20  19   1     0    -133.689     0.157   0.000   0.000   0.179
 SI3  C2 #7      SI20 #3    C21      19  20  19   1     0    -177.367     0.001   0.000   0.000   0.179
 SI3  C2 #7      SI20 #3    C22      19  20  19   1     0     -57.514     0.001   0.000   0.000   0.179
 SI3  C2 #7      SI20 #3    C23      19  20  19   1     0      62.337     0.001   0.000   0.000   0.179
 SI3  C4 #8      SI1 #1     C2       19  20  19  20     4      15.005     0.153   0.000   0.000   0.179
 SI3  C4 #8      SI1 #1     C11      19  20  19   1     0     -99.323     0.131   0.000   0.000   0.179
 SI3  C4 #8      SI1 #1     C12      19  20  19   1     0     133.686     0.157   0.000   0.000   0.179
 SI3  C4 #8      SI40 #4    C41      19  20  19   1     0      57.515     0.001   0.000   0.000   0.179
 SI3  C4 #8      SI40 #4    C42      19  20  19   1     0     177.368     0.001   0.000   0.000   0.179
 SI3  C4 #8      SI40 #4    C43      19  20  19   1     0     -62.337     0.001   0.000   0.000   0.179
 SI20 C2 #7      SI1 #1     C4       19  20  19  20     0    -147.182     0.103   0.000   0.000   0.179
 SI20 C2 #7      SI1 #1     C11      19  20  19   1     0     -32.854     0.076   0.000   0.000   0.179
 SI20 C2 #7      SI1 #1     C12      19  20  19   1     0      94.133     0.109   0.000   0.000   0.179
 SI20 C2 #7      SI3 #2     C4       19  20  19  20     0     147.184     0.103   0.000   0.000   0.179
 SI20 C2 #7      SI3 #2     C31      19  20  19   1     0      32.853     0.076   0.000   0.000   0.179
 SI20 C2 #7      SI3 #2     C32      19  20  19   1     0     -94.137     0.109   0.000   0.000   0.179
 SI40 C4 #8      SI1 #1     C2       19  20  19  20     0     147.187     0.103   0.000   0.000   0.179
 SI40 C4 #8      SI1 #1     C11      19  20  19   1     0      32.859     0.076   0.000   0.000   0.179
 SI40 C4 #8      SI1 #1     C12      19  20  19   1     0     -94.132     0.109   0.000   0.000   0.179
 SI40 C4 #8      SI3 #2     C2       19  20  19  20     0    -147.185     0.103   0.000   0.000   0.179
 SI40 C4 #8      SI3 #2     C31      19  20  19   1     0     -32.854     0.076   0.000   0.000   0.179
 SI40 C4 #8      SI3 #2     C32      19  20  19   1     0      94.136     0.109   0.000   0.000   0.179
 CL2  C2 #7      SI1 #1     C4       12  20  19  20     0      91.778     0.098   0.000   0.000   0.179
 CL2  C2 #7      SI1 #1     C11      12  20  19   1     0    -153.894     0.071   0.000   0.000   0.179
 CL2  C2 #7      SI1 #1     C12      12  20  19   1     0     -26.906     0.104   0.000   0.000   0.179
 CL2  C2 #7      SI3 #2     C4       12  20  19  20     0     -91.776     0.098   0.000   0.000   0.179
 CL2  C2 #7      SI3 #2     C31      12  20  19   1     0     153.893     0.071   0.000   0.000   0.179
 CL2  C2 #7      SI3 #2     C32      12  20  19   1     0      26.903     0.104   0.000   0.000   0.179
 CL2  C2 #7      SI20 #3    C21      12  20  19   1     0      60.147     0.000   0.000   0.000   0.179
 CL2  C2 #7      SI20 #3    C22      12  20  19   1     0    -179.999     0.000   0.000   0.000   0.179
 CL2  C2 #7      SI20 #3    C23      12  20  19   1     0     -60.149     0.000   0.000   0.000   0.179
 CL4  C4 #8      SI1 #1     C2       12  20  19  20     0     -91.777     0.098   0.000   0.000   0.179
 CL4  C4 #8      SI1 #1     C11      12  20  19   1     0     153.895     0.071   0.000   0.000   0.179
 CL4  C4 #8      SI1 #1     C12      12  20  19   1     0      26.904     0.104   0.000   0.000   0.179
 CL4  C4 #8      SI3 #2     C2       12  20  19  20     0      91.774     0.098   0.000   0.000   0.179
 CL4  C4 #8      SI3 #2     C31      12  20  19   1     0    -153.894     0.071   0.000   0.000   0.179
 CL4  C4 #8      SI3 #2     C32      12  20  19   1     0     -26.905     0.104   0.000   0.000   0.179
 CL4  C4 #8      SI40 #4    C41      12  20  19   1     0    -179.999     0.000   0.000   0.000   0.179
 CL4  C4 #8      SI40 #4    C42      12  20  19   1     0     -60.146     0.000   0.000   0.000   0.179
 CL4  C4 #8      SI40 #4    C43      12  20  19   1     0      60.149     0.000   0.000   0.000   0.179
 C2   SI1 #1     C11 #9     H1       20  19   1   5     0      70.447     0.011   0.000   0.000   0.150
 C2   SI1 #1     C11 #9     H2       20  19   1   5     0    -170.990     0.008   0.000   0.000   0.150
 C2   SI1 #1     C11 #9     H3       20  19   1   5     0     -50.271     0.010   0.000   0.000   0.150
 C2   SI1 #1     C12 #10    H4       20  19   1   5     0     172.627     0.006   0.000   0.000   0.150
 C2   SI1 #1     C12 #10    H5       20  19   1   5     0     -68.588     0.007   0.000   0.000   0.150
 C2   SI1 #1     C12 #10    H6       20  19   1   5     0      52.020     0.006   0.000   0.000   0.150
 C2   SI3 #2     C31 #14    H16      20  19   1   5     0     170.987     0.008   0.000   0.000   0.150
 C2   SI3 #2     C31 #14    H17      20  19   1   5     0     -70.447     0.011   0.000   0.000   0.150
 C2   SI3 #2     C31 #14    H18      20  19   1   5     0      50.270     0.010   0.000   0.000   0.150
 C2   SI3 #2     C32 #15    H19      20  19   1   5     0      68.592     0.007   0.000   0.000   0.150
 C2   SI3 #2     C32 #15    H20      20  19   1   5     0    -172.626     0.006   0.000   0.000   0.150
 C2   SI3 #2     C32 #15    H21      20  19   1   5     0     -52.016     0.006   0.000   0.000   0.150
 C2   SI20 #3    C21 #11    H7       20  19   1   5     0     177.501     0.001   0.000   0.000   0.150
 C2   SI20 #3    C21 #11    H8       20  19   1   5     0     -62.733     0.001   0.000   0.000   0.150
 C2   SI20 #3    C21 #11    H9       20  19   1   5     0      57.917     0.000   0.000   0.000   0.150
 C2   SI20 #3    C22 #12    H10      20  19   1   5     0      60.991     0.000   0.000   0.000   0.150
 C2   SI20 #3    C22 #12    H11      20  19   1   5     0    -179.999     0.000   0.000   0.000   0.150
 C2   SI20 #3    C22 #12    H12      20  19   1   5     0     -60.991     0.000   0.000   0.000   0.150
 C2   SI20 #3    C23 #13    H13      20  19   1   5     0    -177.503     0.001   0.000   0.000   0.150
 C2   SI20 #3    C23 #13    H14      20  19   1   5     0     -57.913     0.000   0.000   0.000   0.150
 C2   SI20 #3    C23 #13    H15      20  19   1   5     0      62.736     0.001   0.000   0.000   0.150
 C4   SI1 #1     C11 #9     H1       20  19   1   5     0     170.985     0.008   0.000   0.000   0.150
 C4   SI1 #1     C11 #9     H2       20  19   1   5     0     -70.452     0.011   0.000   0.000   0.150
 C4   SI1 #1     C11 #9     H3       20  19   1   5     0      50.267     0.010   0.000   0.000   0.150
 C4   SI1 #1     C12 #10    H4       20  19   1   5     0      68.588     0.007   0.000   0.000   0.150
 C4   SI1 #1     C12 #10    H5       20  19   1   5     0    -172.627     0.006   0.000   0.000   0.150
 C4   SI1 #1     C12 #10    H6       20  19   1   5     0     -52.019     0.006   0.000   0.000   0.150
 C4   SI3 #2     C31 #14    H16      20  19   1   5     0      70.446     0.011   0.000   0.000   0.150
 C4   SI3 #2     C31 #14    H17      20  19   1   5     0    -170.988     0.008   0.000   0.000   0.150
 C4   SI3 #2     C31 #14    H18      20  19   1   5     0     -50.271     0.010   0.000   0.000   0.150
 C4   SI3 #2     C32 #15    H19      20  19   1   5     0     172.628     0.006   0.000   0.000   0.150
 C4   SI3 #2     C32 #15    H20      20  19   1   5     0     -68.590     0.007   0.000   0.000   0.150
 C4   SI3 #2     C32 #15    H21      20  19   1   5     0      52.020     0.006   0.000   0.000   0.150
 C4   SI40 #4    C41 #16    H22      20  19   1   5     0    -179.999     0.000   0.000   0.000   0.150
 C4   SI40 #4    C41 #16    H23      20  19   1   5     0     -60.989     0.000   0.000   0.000   0.150
 C4   SI40 #4    C41 #16    H24      20  19   1   5     0      60.990     0.000   0.000   0.000   0.150
 C4   SI40 #4    C42 #17    H25      20  19   1   5     0      62.736     0.001   0.000   0.000   0.150
 C4   SI40 #4    C42 #17    H26      20  19   1   5     0    -177.500     0.001   0.000   0.000   0.150
 C4   SI40 #4    C42 #17    H27      20  19   1   5     0     -57.918     0.000   0.000   0.000   0.150
 C4   SI40 #4    C43 #18    H28      20  19   1   5     0     177.501     0.001   0.000   0.000   0.150
 C4   SI40 #4    C43 #18    H29      20  19   1   5     0     -62.737     0.001   0.000   0.000   0.150
 C4   SI40 #4    C43 #18    H30      20  19   1   5     0      57.918     0.000   0.000   0.000   0.150
 C11  SI1 #1     C12 #10    H4        1  19   1   5     0     -59.394     0.000   0.000   0.000   0.150
 C11  SI1 #1     C12 #10    H5        1  19   1   5     0      59.391     0.000   0.000   0.000   0.150
 C11  SI1 #1     C12 #10    H6        1  19   1   5     0     179.999     0.000   0.000   0.000   0.150
 C12  SI1 #1     C11 #9     H1        1  19   1   5     0     -59.282     0.000   0.000   0.000   0.150
 C12  SI1 #1     C11 #9     H2        1  19   1   5     0      59.282     0.000   0.000   0.000   0.150
 C12  SI1 #1     C11 #9     H3        1  19   1   5     0    -179.999     0.000   0.000   0.000   0.150
 C21  SI20 #3    C22 #12    H10       1  19   1   5     0    -178.905     0.000   0.000   0.000   0.150
 C21  SI20 #3    C22 #12    H11       1  19   1   5     0     -59.896     0.000   0.000   0.000   0.150
 C21  SI20 #3    C22 #12    H12       1  19   1   5     0      59.112     0.000   0.000   0.000   0.150
 C21  SI20 #3    C23 #13    H13       1  19   1   5     0      63.081     0.001   0.000   0.000   0.150
 C21  SI20 #3    C23 #13    H14       1  19   1   5     0    -177.330     0.001   0.000   0.000   0.150
 C21  SI20 #3    C23 #13    H15       1  19   1   5     0     -56.680     0.001   0.000   0.000   0.150
 C22  SI20 #3    C21 #11    H7        1  19   1   5     0      55.551     0.002   0.000   0.000   0.150
 C22  SI20 #3    C21 #11    H8        1  19   1   5     0     175.317     0.002   0.000   0.000   0.150
 C22  SI20 #3    C21 #11    H9        1  19   1   5     0     -64.033     0.002   0.000   0.000   0.150
 C22  SI20 #3    C23 #13    H13       1  19   1   5     0     -55.554     0.002   0.000   0.000   0.150
 C22  SI20 #3    C23 #13    H14       1  19   1   5     0      64.035     0.002   0.000   0.000   0.150
 C22  SI20 #3    C23 #13    H15       1  19   1   5     0    -175.315     0.002   0.000   0.000   0.150
 C23  SI20 #3    C21 #11    H7        1  19   1   5     0     -63.082     0.001   0.000   0.000   0.150
 C23  SI20 #3    C21 #11    H8        1  19   1   5     0      56.683     0.001   0.000   0.000   0.150
 C23  SI20 #3    C21 #11    H9        1  19   1   5     0     177.333     0.001   0.000   0.000   0.150
 C23  SI20 #3    C22 #12    H10       1  19   1   5     0     -59.110     0.000   0.000   0.000   0.150
 C23  SI20 #3    C22 #12    H11       1  19   1   5     0      59.900     0.000   0.000   0.000   0.150
 C23  SI20 #3    C22 #12    H12       1  19   1   5     0     178.907     0.000   0.000   0.000   0.150
 C31  SI3 #2     C32 #15    H19       1  19   1   5     0     -59.391     0.000   0.000   0.000   0.150
 C31  SI3 #2     C32 #15    H20       1  19   1   5     0      59.391     0.000   0.000   0.000   0.150
 C31  SI3 #2     C32 #15    H21       1  19   1   5     0    -179.999     0.000   0.000   0.000   0.150
 C32  SI3 #2     C31 #14    H16       1  19   1   5     0     -59.283     0.000   0.000   0.000   0.150
 C32  SI3 #2     C31 #14    H17       1  19   1   5     0      59.283     0.000   0.000   0.000   0.150
 C32  SI3 #2     C31 #14    H18       1  19   1   5     0     180.000     0.000   0.000   0.000   0.150
 C41  SI40 #4    C42 #17    H25       1  19   1   5     0    -175.315     0.002   0.000   0.000   0.150
 C41  SI40 #4    C42 #17    H26       1  19   1   5     0     -55.551     0.002   0.000   0.000   0.150
 C41  SI40 #4    C42 #17    H27       1  19   1   5     0      64.031     0.002   0.000   0.000   0.150
 C41  SI40 #4    C43 #18    H28       1  19   1   5     0      55.553     0.002   0.000   0.000   0.150
 C41  SI40 #4    C43 #18    H29       1  19   1   5     0     175.315     0.002   0.000   0.000   0.150
 C41  SI40 #4    C43 #18    H30       1  19   1   5     0     -64.030     0.002   0.000   0.000   0.150
 C42  SI40 #4    C41 #16    H22       1  19   1   5     0      59.898     0.000   0.000   0.000   0.150
 C42  SI40 #4    C41 #16    H23       1  19   1   5     0     178.907     0.000   0.000   0.000   0.150
 C42  SI40 #4    C41 #16    H24       1  19   1   5     0     -59.113     0.000   0.000   0.000   0.150
 C42  SI40 #4    C43 #18    H28       1  19   1   5     0     -63.084     0.001   0.000   0.000   0.150
 C42  SI40 #4    C43 #18    H29       1  19   1   5     0      56.678     0.001   0.000   0.000   0.150
 C42  SI40 #4    C43 #18    H30       1  19   1   5     0     177.333     0.001   0.000   0.000   0.150
 C43  SI40 #4    C41 #16    H22       1  19   1   5     0     -59.898     0.000   0.000   0.000   0.150
 C43  SI40 #4    C41 #16    H23       1  19   1   5     0      59.111     0.000   0.000   0.000   0.150
 C43  SI40 #4    C41 #16    H24       1  19   1   5     0    -178.909     0.000   0.000   0.000   0.150
 C43  SI40 #4    C42 #17    H25       1  19   1   5     0     -56.678     0.001   0.000   0.000   0.150
 C43  SI40 #4    C42 #17    H26       1  19   1   5     0      63.086     0.001   0.000   0.000   0.150
 C43  SI40 #4    C42 #17    H27       1  19   1   5     0    -177.333     0.001   0.000   0.000   0.150

   TOTAL TORSION STRAIN ENERGY =     4.2533


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

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    -4.187    -0.580    45.701   -46.281    -3.853     0.246

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 SI40 #4    SI20 #3     6.138   -0.093    0.011   -0.104    6.744  4.835  0.251 
 CL2 #5     SI40 #4     5.478   -0.113    0.019   -0.132   -6.175  4.534  0.229 
 CL4 #6     SI20 #3     5.478   -0.113    0.019   -0.132   -6.175  4.534  0.229 
 CL4 #6     CL2 #5      3.520    0.277    1.740   -1.463    7.822  4.089  0.276 
 C2 #7      SI40 #4     4.510   -0.107    0.101   -0.208   -0.949  4.490  0.107 
 C2 #7      CL4 #6      3.561    0.010    0.605   -0.596    0.980  4.017  0.136 
 C4 #8      SI20 #3     4.510   -0.107    0.101   -0.208   -0.949  4.490  0.107 
 C4 #8      CL2 #5      3.561    0.010    0.605   -0.595    0.980  4.017  0.136 
 C11 #9     SI3 #2      3.721    0.320    1.044   -0.725   -2.057  4.490  0.107 
 C11 #9     SI20 #3     3.820    0.162    0.774   -0.612   -1.836  4.490  0.107 
 C11 #9     SI40 #4     3.820    0.162    0.774   -0.612   -1.836  4.490  0.107 
 C11 #9     CL2 #5      4.546   -0.094    0.027   -0.121    1.265  4.017  0.136 
 C11 #9     CL4 #6      4.546   -0.094    0.027   -0.121    1.265  4.017  0.136 
 C12 #10    SI3 #2      4.177   -0.077    0.265   -0.343   -1.835  4.490  0.107 
 C12 #10    SI20 #3     4.470   -0.107    0.113   -0.220   -1.572  4.490  0.107 
 C12 #10    SI40 #4     4.470   -0.107    0.113   -0.220   -1.572  4.490  0.107 
 C12 #10    CL2 #5      3.296    0.503    1.486   -0.983    1.738  4.017  0.136 
 C12 #10    CL4 #6      3.296    0.503    1.486   -0.983    1.738  4.017  0.136 
 C21 #11    SI1 #1      4.014   -0.012    0.431   -0.444   -1.909  4.490  0.107 
 C21 #11    SI3 #2      4.916   -0.085    0.033   -0.118   -1.562  4.490  0.107 
 C21 #11    CL2 #5      3.420    0.200    0.974   -0.774    1.675  4.017  0.136 
 C21 #11    C11 #9      4.344   -0.052    0.019   -0.071    0.490  3.938  0.068 
 C21 #11    C12 #10     4.372   -0.051    0.017   -0.068    0.487  3.938  0.068 
 C22 #12    SI1 #1      4.037   -0.025    0.403   -0.428   -1.899  4.490  0.107 
 C22 #12    SI3 #2      4.037   -0.025    0.403   -0.428   -1.899  4.490  0.107 
 C22 #12    CL2 #5      4.591   -0.089    0.024   -0.113    1.253  4.017  0.136 
 C22 #12    C11 #9      3.605   -0.036    0.205   -0.241    0.589  3.938  0.068 
 C23 #13    SI1 #1      4.916   -0.085    0.033   -0.118   -1.562  4.490  0.107 
 C23 #13    SI3 #2      4.014   -0.012    0.432   -0.444   -1.909  4.490  0.107 
 C23 #13    CL2 #5      3.420    0.200    0.974   -0.774    1.675  4.017  0.136 
 C31 #14    SI1 #1      3.721    0.320    1.044   -0.725   -2.057  4.490  0.107 
 C31 #14    SI20 #3     3.820    0.162    0.774   -0.612   -1.836  4.490  0.107 
 C31 #14    SI40 #4     3.820    0.162    0.774   -0.612   -1.836  4.490  0.107 
 C31 #14    CL2 #5      4.546   -0.094    0.027   -0.121    1.265  4.017  0.136 
 C31 #14    CL4 #6      4.546   -0.094    0.027   -0.121    1.265  4.017  0.136 
 C31 #14    C11 #9      3.981   -0.067    0.059   -0.126    0.534  3.938  0.068 
 C31 #14    C22 #12     3.605   -0.036    0.205   -0.241    0.589  3.938  0.068 
 C31 #14    C23 #13     4.344   -0.052    0.019   -0.071    0.490  3.938  0.068 
 C32 #15    SI1 #1      4.177   -0.077    0.265   -0.343   -1.835  4.490  0.107 
 C32 #15    SI20 #3     4.470   -0.107    0.113   -0.220   -1.572  4.490  0.107 
 C32 #15    SI40 #4     4.470   -0.107    0.113   -0.220   -1.572  4.490  0.107 
 C32 #15    CL2 #5      3.296    0.503    1.486   -0.983    1.738  4.017  0.136 
 C32 #15    CL4 #6      3.296    0.503    1.486   -0.983    1.738  4.017  0.136 
 C32 #15    C23 #13     4.372   -0.051    0.017   -0.068    0.487  3.938  0.068 
 C41 #16    SI1 #1      4.037   -0.025    0.403   -0.428   -1.899  4.490  0.107 
 C41 #16    SI3 #2      4.037   -0.025    0.403   -0.428   -1.899  4.490  0.107 
 C41 #16    CL4 #6      4.591   -0.089    0.024   -0.113    1.253  4.017  0.136 
 C41 #16    C11 #9      3.605   -0.036    0.205   -0.241    0.589  3.938  0.068 
 C41 #16    C31 #14     3.605   -0.036    0.205   -0.241    0.589  3.938  0.068 
 C42 #17    SI1 #1      4.014   -0.012    0.432   -0.444   -1.909  4.490  0.107 
 C42 #17    SI3 #2      4.916   -0.085    0.033   -0.118   -1.562  4.490  0.107 
 C42 #17    CL4 #6      3.420    0.200    0.974   -0.774    1.675  4.017  0.136 
 C42 #17    C11 #9      4.344   -0.052    0.019   -0.071    0.490  3.938  0.068 
 C42 #17    C12 #10     4.372   -0.051    0.017   -0.068    0.487  3.938  0.068 
 C43 #18    SI1 #1      4.916   -0.085    0.033   -0.118   -1.562  4.490  0.107 
 C43 #18    SI3 #2      4.014   -0.012    0.432   -0.444   -1.909  4.490  0.107 
 C43 #18    CL4 #6      3.420    0.200    0.974   -0.774    1.675  4.017  0.136 
 C43 #18    C31 #14     4.344   -0.052    0.019   -0.071    0.490  3.938  0.068 
 C43 #18    C32 #15     4.372   -0.051    0.017   -0.068    0.487  3.938  0.068 
 H1 #19     SI3 #2      4.449   -0.032    0.021   -0.053    0.000  4.290  0.033 
 H1 #19     SI20 #3     3.644    0.053    0.246   -0.193    0.000  4.290  0.033 
 H1 #19     C2 #7       3.415   -0.025    0.054   -0.079    0.000  3.599  0.028 
 H1 #19     C12 #10     3.230   -0.006    0.108   -0.114    0.000  3.599  0.028 
 H1 #19     C21 #11     3.762   -0.026    0.016   -0.042    0.000  3.599  0.028 
 H1 #19     C22 #12     3.366   -0.022    0.065   -0.087    0.000  3.599  0.028 
 H2 #20     SI3 #2      4.449   -0.032    0.021   -0.053    0.000  4.290  0.033 
 H2 #20     SI40 #4     3.644    0.053    0.246   -0.193    0.000  4.290  0.033 
 H2 #20     C4 #8       3.415   -0.025    0.054   -0.079    0.000  3.599  0.028 
 H2 #20     C12 #10     3.230   -0.006    0.108   -0.114    0.000  3.599  0.028 
 H2 #20     C41 #16     3.366   -0.022    0.065   -0.087    0.000  3.599  0.028 
 H2 #20     C42 #17     3.762   -0.026    0.016   -0.042    0.000  3.599  0.028 
 H3 #21     SI3 #2      3.535    0.113    0.347   -0.235    0.000  4.290  0.033 
 H3 #21     SI20 #3     3.789    0.006    0.155   -0.150    0.000  4.290  0.033 
 H3 #21     SI40 #4     3.789    0.006    0.155   -0.150    0.000  4.290  0.033 
 H3 #21     C2 #7       3.279   -0.013    0.090   -0.103    0.000  3.599  0.028 
 H3 #21     C4 #8       3.279   -0.013    0.090   -0.103    0.000  3.599  0.028 
 H3 #21     C22 #12     3.150    0.012    0.146   -0.134    0.000  3.599  0.028 
 H3 #21     C31 #14     3.289   -0.014    0.087   -0.101    0.000  3.599  0.028 
 H3 #21     C41 #16     3.150    0.012    0.146   -0.134    0.000  3.599  0.028 
 H4 #22     SI40 #4     4.326   -0.033    0.030   -0.063    0.000  4.290  0.033 
 H4 #22     CL4 #6      3.547   -0.048    0.094   -0.142    0.000  3.713  0.053 
 H4 #22     C4 #8       3.458   -0.026    0.047   -0.073    0.000  3.599  0.028 
 H4 #22     C11 #9      3.228   -0.005    0.109   -0.114    0.000  3.599  0.028 
 H4 #22     C42 #17     3.791   -0.026    0.014   -0.040    0.000  3.599  0.028 
 H4 #22     H2 #20      3.059   -0.021    0.015   -0.036    0.000  2.970  0.022 
 H5 #23     SI20 #3     4.326   -0.033    0.030   -0.063    0.000  4.290  0.033 
 H5 #23     CL2 #5      3.547   -0.048    0.094   -0.142    0.000  3.713  0.053 
 H5 #23     C2 #7       3.458   -0.026    0.047   -0.073    0.000  3.599  0.028 
 H5 #23     C11 #9      3.228   -0.005    0.109   -0.114    0.000  3.599  0.028 
 H5 #23     C21 #11     3.791   -0.026    0.014   -0.040    0.000  3.599  0.028 
 H5 #23     H1 #19      3.059   -0.021    0.015   -0.036    0.000  2.970  0.022 
 H6 #24     SI3 #2      4.301   -0.033    0.032   -0.066    0.000  4.290  0.033 
 H6 #24     CL2 #5      2.947    0.356    0.827   -0.470    0.000  3.713  0.053 
 H6 #24     CL4 #6      2.947    0.356    0.827   -0.470    0.000  3.713  0.053 
 H6 #24     C2 #7       3.375   -0.022    0.063   -0.085    0.000  3.599  0.028 
 H6 #24     C4 #8       3.375   -0.022    0.063   -0.085    0.000  3.599  0.028 
 H7 #25     C22 #12     3.196    0.001    0.123   -0.122    0.000  3.599  0.028 
 H7 #25     C23 #13     3.305   -0.016    0.082   -0.098    0.000  3.599  0.028 
 H8 #26     SI1 #1      4.319   -0.033    0.031   -0.064    0.000  4.290  0.033 
 H8 #26     CL2 #5      3.056    0.183    0.555   -0.373    0.000  3.713  0.053 
 H8 #26     C2 #7       3.317   -0.017    0.078   -0.096    0.000  3.599  0.028 
 H8 #26     C23 #13     3.269   -0.012    0.093   -0.105    0.000  3.599  0.028 
 H9 #27     SI1 #1      3.642    0.054    0.248   -0.194    0.000  4.290  0.033 
 H9 #27     CL2 #5      3.768   -0.052    0.043   -0.095    0.000  3.713  0.053 
 H9 #27     C2 #7       3.267   -0.011    0.094   -0.105    0.000  3.599  0.028 
 H9 #27     C11 #9      3.732   -0.027    0.018   -0.044    0.000  3.599  0.028 
 H9 #27     C12 #10     3.795   -0.026    0.014   -0.040    0.000  3.599  0.028 
 H9 #27     C22 #12     3.275   -0.013    0.091   -0.104    0.000  3.599  0.028 
 H9 #27     H1 #19      2.995   -0.021    0.019   -0.041    0.000  2.970  0.022 
 H9 #27     H5 #23      3.072   -0.021    0.014   -0.035    0.000  2.970  0.022 
 H10 #28    SI1 #1      4.308   -0.033    0.032   -0.065    0.000  4.290  0.033 
 H10 #28    SI3 #2      3.729    0.022    0.188   -0.166    0.000  4.290  0.033 
 H10 #28    C2 #7       3.371   -0.022    0.064   -0.086    0.000  3.599  0.028 
 H10 #28    C23 #13     3.246   -0.008    0.102   -0.110    0.000  3.599  0.028 
 H10 #28    C31 #14     2.857    0.190    0.442   -0.251    0.000  3.599  0.028 
 H11 #29    C21 #11     3.223   -0.004    0.111   -0.115    0.000  3.599  0.028 
 H11 #29    C23 #13     3.223   -0.004    0.111   -0.115    0.000  3.599  0.028 
 H11 #29    H7 #25      3.004   -0.021    0.019   -0.040    0.000  2.970  0.022 
 H12 #30    SI1 #1      3.729    0.022    0.188   -0.166    0.000  4.290  0.033 
 H12 #30    SI3 #2      4.308   -0.033    0.032   -0.065    0.000  4.290  0.033 
 H12 #30    C2 #7       3.371   -0.022    0.064   -0.086    0.000  3.599  0.028 
 H12 #30    C11 #9      2.857    0.190    0.442   -0.251    0.000  3.599  0.028 
 H12 #30    C21 #11     3.246   -0.008    0.102   -0.110    0.000  3.599  0.028 
 H12 #30    H1 #19      2.484    0.052    0.190   -0.138    0.000  2.970  0.022 
 H12 #30    H3 #21      2.433    0.083    0.240   -0.158    0.000  2.970  0.022 
 H12 #30    H9 #27      3.114   -0.020    0.012   -0.032    0.000  2.970  0.022 
 H13 #31    C21 #11     3.305   -0.016    0.082   -0.098    0.000  3.599  0.028 
 H13 #31    C22 #12     3.196    0.001    0.123   -0.122    0.000  3.599  0.028 
 H13 #31    H11 #29     3.004   -0.021    0.019   -0.040    0.000  2.970  0.022 
 H14 #32    SI3 #2      3.642    0.054    0.248   -0.194    0.000  4.290  0.033 
 H14 #32    CL2 #5      3.768   -0.052    0.043   -0.095    0.000  3.713  0.053 
 H14 #32    C2 #7       3.267   -0.011    0.094   -0.105    0.000  3.599  0.028 
 H14 #32    C22 #12     3.275   -0.013    0.091   -0.104    0.000  3.599  0.028 
 H14 #32    C31 #14     3.732   -0.027    0.018   -0.044    0.000  3.599  0.028 
 H14 #32    C32 #15     3.795   -0.026    0.014   -0.040    0.000  3.599  0.028 
 H14 #32    H10 #28     3.114   -0.020    0.012   -0.032    0.000  2.970  0.022 
 H15 #33    SI3 #2      4.319   -0.033    0.031   -0.064    0.000  4.290  0.033 
 H15 #33    CL2 #5      3.056    0.183    0.555   -0.372    0.000  3.713  0.053 
 H15 #33    C2 #7       3.317   -0.017    0.078   -0.096    0.000  3.599  0.028 
 H15 #33    C21 #11     3.269   -0.012    0.093   -0.105    0.000  3.599  0.028 
 H15 #33    H8 #26      3.090   -0.020    0.013   -0.033    0.000  2.970  0.022 
 H16 #34    SI1 #1      4.449   -0.032    0.021   -0.053    0.000  4.290  0.033 
 H16 #34    SI40 #4     3.644    0.053    0.246   -0.193    0.000  4.290  0.033 
 H16 #34    C4 #8       3.415   -0.025    0.054   -0.079    0.000  3.599  0.028 
 H16 #34    C32 #15     3.230   -0.006    0.108   -0.114    0.000  3.599  0.028 
 H16 #34    C41 #16     3.366   -0.022    0.065   -0.087    0.000  3.599  0.028 
 H16 #34    C43 #18     3.762   -0.026    0.016   -0.042    0.000  3.599  0.028 
 H17 #35    SI1 #1      4.449   -0.032    0.021   -0.053    0.000  4.290  0.033 
 H17 #35    SI20 #3     3.644    0.053    0.246   -0.193    0.000  4.290  0.033 
 H17 #35    C2 #7       3.415   -0.025    0.054   -0.079    0.000  3.599  0.028 
 H17 #35    C22 #12     3.366   -0.022    0.065   -0.087    0.000  3.599  0.028 
 H17 #35    C23 #13     3.762   -0.026    0.016   -0.042    0.000  3.599  0.028 
 H17 #35    C32 #15     3.230   -0.006    0.108   -0.114    0.000  3.599  0.028 
 H17 #35    H10 #28     2.484    0.052    0.190   -0.138    0.000  2.970  0.022 
 H17 #35    H14 #32     2.995   -0.021    0.019   -0.041    0.000  2.970  0.022 
 H18 #36    SI1 #1      3.535    0.113    0.347   -0.234    0.000  4.290  0.033 
 H18 #36    SI20 #3     3.789    0.006    0.155   -0.150    0.000  4.290  0.033 
 H18 #36    SI40 #4     3.789    0.006    0.155   -0.150    0.000  4.290  0.033 
 H18 #36    C2 #7       3.279   -0.013    0.090   -0.103    0.000  3.599  0.028 
 H18 #36    C4 #8       3.279   -0.013    0.090   -0.103    0.000  3.599  0.028 
 H18 #36    C11 #9      3.289   -0.014    0.087   -0.101    0.000  3.599  0.028 
 H18 #36    C22 #12     3.150    0.012    0.146   -0.134    0.000  3.599  0.028 
 H18 #36    C41 #16     3.150    0.012    0.146   -0.134    0.000  3.599  0.028 
 H18 #36    H3 #21      2.417    0.094    0.258   -0.164    0.000  2.970  0.022 
 H18 #36    H10 #28     2.433    0.083    0.240   -0.158    0.000  2.970  0.022 
 H19 #37    SI20 #3     4.326   -0.033    0.030   -0.063    0.000  4.290  0.033 
 H19 #37    CL2 #5      3.547   -0.048    0.094   -0.142    0.000  3.713  0.053 
 H19 #37    C2 #7       3.458   -0.026    0.047   -0.073    0.000  3.599  0.028 
 H19 #37    C23 #13     3.791   -0.026    0.014   -0.040    0.000  3.599  0.028 
 H19 #37    C31 #14     3.228   -0.005    0.109   -0.114    0.000  3.599  0.028 
 H19 #37    H14 #32     3.072   -0.021    0.014   -0.035    0.000  2.970  0.022 
 H19 #37    H17 #35     3.059   -0.021    0.015   -0.036    0.000  2.970  0.022 
 H20 #38    SI40 #4     4.326   -0.033    0.030   -0.063    0.000  4.290  0.033 
 H20 #38    CL4 #6      3.547   -0.048    0.094   -0.142    0.000  3.713  0.053 
 H20 #38    C4 #8       3.458   -0.026    0.047   -0.073    0.000  3.599  0.028 
 H20 #38    C31 #14     3.228   -0.005    0.109   -0.114    0.000  3.599  0.028 
 H20 #38    C43 #18     3.791   -0.026    0.014   -0.040    0.000  3.599  0.028 
 H20 #38    H16 #34     3.059   -0.021    0.015   -0.036    0.000  2.970  0.022 
 H21 #39    SI1 #1      4.301   -0.033    0.032   -0.066    0.000  4.290  0.033 
 H21 #39    CL2 #5      2.947    0.356    0.827   -0.470    0.000  3.713  0.053 
 H21 #39    CL4 #6      2.947    0.356    0.826   -0.470    0.000  3.713  0.053 
 H21 #39    C2 #7       3.375   -0.022    0.063   -0.085    0.000  3.599  0.028 
 H21 #39    C4 #8       3.375   -0.022    0.063   -0.085    0.000  3.599  0.028 
 H22 #40    C42 #17     3.223   -0.004    0.111   -0.115    0.000  3.599  0.028 
 H22 #40    C43 #18     3.223   -0.004    0.111   -0.115    0.000  3.599  0.028 
 H23 #41    SI1 #1      4.308   -0.033    0.032   -0.065    0.000  4.290  0.033 
 H23 #41    SI3 #2      3.729    0.022    0.188   -0.166    0.000  4.290  0.033 
 H23 #41    C4 #8       3.371   -0.022    0.064   -0.086    0.000  3.599  0.028 
 H23 #41    C31 #14     2.857    0.190    0.442   -0.251    0.000  3.599  0.028 
 H23 #41    C43 #18     3.246   -0.008    0.102   -0.110    0.000  3.599  0.028 
 H23 #41    H16 #34     2.484    0.052    0.190   -0.138    0.000  2.970  0.022 
 H23 #41    H18 #36     2.433    0.083    0.240   -0.158    0.000  2.970  0.022 
 H24 #42    SI1 #1      3.729    0.022    0.188   -0.166    0.000  4.290  0.033 
 H24 #42    SI3 #2      4.308   -0.033    0.032   -0.065    0.000  4.290  0.033 
 H24 #42    C4 #8       3.371   -0.022    0.064   -0.086    0.000  3.599  0.028 
 H24 #42    C11 #9      2.857    0.190    0.442   -0.251    0.000  3.599  0.028 
 H24 #42    C42 #17     3.246   -0.008    0.102   -0.110    0.000  3.599  0.028 
 H24 #42    H2 #20      2.484    0.052    0.190   -0.138    0.000  2.970  0.022 
 H24 #42    H3 #21      2.433    0.083    0.240   -0.158    0.000  2.970  0.022 
 H25 #43    SI1 #1      4.319   -0.033    0.031   -0.064    0.000  4.290  0.033 
 H25 #43    CL4 #6      3.056    0.183    0.555   -0.373    0.000  3.713  0.053 
 H25 #43    C4 #8       3.317   -0.017    0.078   -0.096    0.000  3.599  0.028 
 H25 #43    C43 #18     3.269   -0.012    0.094   -0.105    0.000  3.599  0.028 
 H26 #44    C41 #16     3.196    0.001    0.123   -0.122    0.000  3.599  0.028 
 H26 #44    C43 #18     3.305   -0.016    0.082   -0.098    0.000  3.599  0.028 
 H26 #44    H22 #40     3.004   -0.021    0.019   -0.040    0.000  2.970  0.022 
 H27 #45    SI1 #1      3.642    0.054    0.248   -0.194    0.000  4.290  0.033 
 H27 #45    CL4 #6      3.768   -0.052    0.043   -0.095    0.000  3.713  0.053 
 H27 #45    C4 #8       3.267   -0.011    0.094   -0.105    0.000  3.599  0.028 
 H27 #45    C11 #9      3.732   -0.027    0.018   -0.044    0.000  3.599  0.028 
 H27 #45    C12 #10     3.795   -0.026    0.014   -0.040    0.000  3.599  0.028 
 H27 #45    C41 #16     3.275   -0.013    0.091   -0.104    0.000  3.599  0.028 
 H27 #45    H2 #20      2.995   -0.021    0.019   -0.041    0.000  2.970  0.022 
 H27 #45    H4 #22      3.072   -0.021    0.014   -0.035    0.000  2.970  0.022 
 H27 #45    H24 #42     3.114   -0.020    0.012   -0.032    0.000  2.970  0.022 
 H28 #46    C41 #16     3.196    0.001    0.123   -0.122    0.000  3.599  0.028 
 H28 #46    C42 #17     3.305   -0.016    0.082   -0.098    0.000  3.599  0.028 
 H28 #46    H22 #40     3.004   -0.021    0.019   -0.040    0.000  2.970  0.022 
 H29 #47    SI3 #2      4.319   -0.033    0.031   -0.064    0.000  4.290  0.033 
 H29 #47    CL4 #6      3.056    0.183    0.555   -0.373    0.000  3.713  0.053 
 H29 #47    C4 #8       3.317   -0.017    0.078   -0.096    0.000  3.599  0.028 
 H29 #47    C42 #17     3.269   -0.012    0.093   -0.105    0.000  3.599  0.028 
 H29 #47    H25 #43     3.090   -0.020    0.013   -0.033    0.000  2.970  0.022 
 H30 #48    SI3 #2      3.642    0.054    0.248   -0.194    0.000  4.290  0.033 
 H30 #48    CL4 #6      3.768   -0.052    0.043   -0.095    0.000  3.713  0.053 
 H30 #48    C4 #8       3.267   -0.011    0.094   -0.105    0.000  3.599  0.028 
 H30 #48    C31 #14     3.732   -0.027    0.018   -0.044    0.000  3.599  0.028 
 H30 #48    C32 #15     3.795   -0.026    0.014   -0.040    0.000  3.599  0.028 
 H30 #48    C41 #16     3.275   -0.013    0.091   -0.104    0.000  3.599  0.028 
 H30 #48    H16 #34     2.995   -0.021    0.019   -0.041    0.000  2.970  0.022 
 H30 #48    H20 #38     3.072   -0.021    0.014   -0.035    0.000  2.970  0.022 
 H30 #48    H23 #41     3.114   -0.020    0.012   -0.032    0.000  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


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

 New Subject Molecule:
                                                                       9832115511

 
 
 New Structure Name/Conformational Index: CIZWUD

 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>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 C2 #1        37    C3 #2        37    C4 #3        37    C5 #4        37
 C6 #5        37    C7 #6         4    N1 #7        38    N2 #8        67
 N3 #9         9    N4 #10       42    O1 #11       32    H3 #12        5
 H4 #13        5    H5 #14        5    H6 #15        5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 C2 #1       CB     C3 #2       CB     C4 #3       CB     C5 #4       CB  
 C6 #5       CB     C7 #6       CSP    N1 #7       NPYD   N2 #8       N2OX
 N3 #9       N=N    N4 #10      NSP    O1 #11      OXN    H3 #12      HC  
 H4 #13      HC     H5 #14      HC     H6 #15      HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 C2 #1      0.282    C3 #2     -0.150    C4 #3     -0.150    C5 #4     -0.150
 C6 #5      0.160    C7 #6      0.663    N1 #7     -0.620    N2 #8      0.868
 N3 #9     -0.313    N4 #10    -0.557    O1 #11    -0.633    H3 #12     0.150
 H4 #13     0.150    H5 #14     0.150    H6 #15     0.150
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 C2 #1      0.000    C3 #2      0.000    C4 #3      0.000    C5 #4      0.000
 C6 #5      0.000    C7 #6      0.000    N1 #7      0.000    N2 #8      0.000
 N3 #9      0.000    N4 #10     0.000    O1 #11     0.000    H3 #12     0.000
 H4 #13     0.000    H5 #14     0.000    H6 #15     0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     30.42557
 
 Bond Stretching          1.75721
 Angle Bending            2.60280
 Out-of-Plane Bending     0.00000
 Stretch-Bend             0.85605
 Bond Torsion
     Rotatable Bonds      0.00000
     Ring Bonds           0.00000
     Total Torsion        0.00000
 Nonbonded
     vdW Repulsion       37.83448
     vdW Attraction     -15.63810
     Net vdW             22.19637
 Electrostatic            3.01314
 
     RMS gradient =  1.62E-02 Kcal/A
 OPTIMOL>  # anal
 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      C3 #2         37   37     0      1.391    1.374    0.017     0.112     5.573
 C2 #1      N1 #7         37   38     0      1.362    1.333    0.029     0.319     5.737
 C2 #1      N2 #8         37   67     1      1.478    1.430    0.048     0.715     4.725
 C3 #2      C4 #3         37   37     0      1.392    1.374    0.018     0.120     5.573
 C3 #2      H3 #12        37    5     0      1.086    1.084    0.002     0.001     5.306
 C4 #3      C5 #4         37   37     0      1.392    1.374    0.018     0.127     5.573
 C4 #3      H4 #13        37    5     0      1.087    1.084    0.003     0.004     5.306
 C5 #4      C6 #5         37   37     0      1.386    1.374    0.012     0.060     5.573
 C5 #4      H5 #14        37    5     0      1.085    1.084    0.001     0.000     5.306
 C6 #5      N1 #7         37   38     0      1.351    1.333    0.018     0.122     5.737
 C6 #5      H6 #15        37    5     0      1.087    1.084    0.003     0.003     5.306
 C7 #6      N3 #9          4    9     1      1.333    1.338   -0.005     0.012     7.041
 C7 #6      N4 #10         4   42     0      1.160    1.160    0.000     0.000    16.582
 N2 #8      N3 #9         67    9     0      1.269    1.258    0.011     0.053     6.752
 N2 #8      O1 #11        67   32     0      1.283    1.269    0.014     0.109     7.926

      TOTAL BOND STRAIN ENERGY =     1.7572


 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
 -------------------------------------------------------------------------------------------------
 C3   C2 #1      N1    37   37   38    0     123.895    126.139     -2.244      0.067      0.596
 C3   C2 #1      N2    37   37   67    1     120.435    114.980      5.455      0.668      1.064
 N1   C2 #1      N2    38   37   67    1     115.670    109.610      6.060      0.994      1.289
 C2   C3 #2      C4    37   37   37    0     117.914    119.977     -2.063      0.063      0.669
 C2   C3 #2      H3    37   37    5    0     121.536    120.571      0.965      0.011      0.563
 C4   C3 #2      H3    37   37    5    0     120.550    120.571     -0.021      0.000      0.563
 C3   C4 #3      C5    37   37   37    0     119.470    119.977     -0.507      0.004      0.669
 C3   C4 #3      H4    37   37    5    0     120.250    120.571     -0.321      0.001      0.563
 C5   C4 #3      H4    37   37    5    0     120.281    120.571     -0.290      0.001      0.563
 C4   C5 #4      C6    37   37   37    0     118.538    119.977     -1.439      0.031      0.669
 C4   C5 #4      H5    37   37    5    0     120.910    120.571      0.339      0.001      0.563
 C6   C5 #4      H5    37   37    5    0     120.551    120.571     -0.020      0.000      0.563
 C5   C6 #5      N1    37   37   38    0     123.745    126.139     -2.394      0.076      0.596
 C5   C6 #5      H6    37   37    5    0     120.896    120.571      0.325      0.001      0.563
 N1   C6 #5      H6    38   37    5    0     115.359    115.588     -0.229      0.001      0.693
 N3   C7 #6      N4     9    4   42    1     176.925    180.000     -3.075      0.111      0.537
 C2   N1 #7      C6    37   38   37    0     116.438    115.406      1.032      0.025      1.085
 C2   N2 #8      N3    37   67    9    1     115.693    115.979     -0.286      0.002      1.186
 C2   N2 #8      O1    37   67   32    1     118.517    120.019     -1.502      0.062      1.240
 N3   N2 #8      O1     9   67   32    0     125.789    125.531      0.258      0.002      1.325
 C7   N3 #9      N2     4    9   67    1     112.880    108.868      4.012      0.481      1.402

     TOTAL ANGLE STRAIN ENERGY =     2.6028


 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
 -------------------------------------------------------------------------------------------------
 C3   C2 #1      N1    37   37   38    0     123.895     -2.244      0.017      0.041     -0.424
 N1   C2 #1      C3    38   37   37    0     123.895     -2.244      0.029      0.075     -0.466
 C3   C2 #1      N2    37   37   67    2     120.435      5.455      0.017      0.070      0.300
 N2   C2 #1      C3    67   37   37    2     120.435      5.455      0.048      0.198      0.300
 N1   C2 #1      N2    38   37   67    2     115.670      6.060      0.029      0.131      0.300
 N2   C2 #1      N1    67   37   38    2     115.670      6.060      0.048      0.220      0.300
 C2   C3 #2      C4    37   37   37    0     117.914     -2.063      0.017      0.036     -0.411
 C4   C3 #2      C2    37   37   37    0     117.914     -2.063      0.018      0.037     -0.411
 C2   C3 #2      H3    37   37    5    0     121.536      0.965      0.017      0.010      0.250
 H3   C3 #2      C2     5   37   37    0     121.536      0.965      0.002      0.001      0.279
 C4   C3 #2      H3    37   37    5    0     120.550     -0.021      0.018      0.000      0.250
 H3   C3 #2      C4     5   37   37    0     120.550     -0.021      0.002      0.000      0.279
 C3   C4 #3      C5    37   37   37    0     119.470     -0.507      0.018      0.009     -0.411
 C5   C4 #3      C3    37   37   37    0     119.470     -0.507      0.018      0.010     -0.411
 C3   C4 #3      H4    37   37    5    0     120.250     -0.321      0.018     -0.004      0.250
 H4   C4 #3      C3     5   37   37    0     120.250     -0.321      0.003     -0.001      0.279
 C5   C4 #3      H4    37   37    5    0     120.281     -0.290      0.018     -0.003      0.250
 H4   C4 #3      C5     5   37   37    0     120.281     -0.290      0.003     -0.001      0.279
 C4   C5 #4      C6    37   37   37    0     118.538     -1.439      0.018      0.027     -0.411
 C6   C5 #4      C4    37   37   37    0     118.538     -1.439      0.012      0.018     -0.411
 C4   C5 #4      H5    37   37    5    0     120.910      0.339      0.018      0.004      0.250
 H5   C5 #4      C4     5   37   37    0     120.910      0.339      0.001      0.000      0.279
 C6   C5 #4      H5    37   37    5    0     120.551     -0.020      0.012      0.000      0.250
 H5   C5 #4      C6     5   37   37    0     120.551     -0.020      0.001      0.000      0.279
 C5   C6 #5      N1    37   37   38    0     123.745     -2.394      0.012      0.032     -0.424
 N1   C6 #5      C5    38   37   37    0     123.745     -2.394      0.018      0.049     -0.466
 C5   C6 #5      H6    37   37    5    0     120.896      0.325      0.012      0.003      0.250
 H6   C6 #5      C5     5   37   37    0     120.896      0.325      0.003      0.001      0.279
 N1   C6 #5      H6    38   37    5    0     115.359     -0.229      0.018     -0.004      0.389
 H6   C6 #5      N1     5   37   38    0     115.359     -0.229      0.003      0.000      0.267
 C2   N1 #7      C6    37   38   37    0     116.438      1.032      0.029     -0.025     -0.342
 C6   N1 #7      C2    37   38   37    0     116.438      1.032      0.018     -0.016     -0.342
 C2   N2 #8      N3    37   67    9    2     115.693     -0.286      0.048     -0.010      0.300
 N3   N2 #8      C2     9   67   37    2     115.693     -0.286      0.011     -0.002      0.300
 C2   N2 #8      O1    37   67   32    2     118.517     -1.502      0.048     -0.054      0.300
 O1   N2 #8      C2    32   67   37    2     118.517     -1.502      0.014     -0.016      0.300
 N3   N2 #8      O1     9   67   32    0     125.789      0.258      0.011      0.002      0.300
 O1   N2 #8      N3    32   67    9    0     125.789      0.258      0.014      0.003      0.300
 C7   N3 #9      N2     4    9   67    1     112.880      4.012     -0.005     -0.014      0.300
 N2   N3 #9      C7    67    9    4    1     112.880      4.012      0.011      0.032      0.300

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.8561


 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   C2   N1   N2 #8         37 37 38 67         0.000       0.000      0.035
 C3   C2   N2   N1 #7         37 37 67 38         0.000       0.000      0.035
 N1   C2   N2   C3 #2         38 37 67 37         0.000       0.000      0.035
 C2   C3   C4   H3 #12        37 37 37  5         0.000       0.000      0.015
 C2   C3   H3   C4 #3         37 37  5 37         0.000       0.000      0.015
 C4   C3   H3   C2 #1         37 37  5 37         0.000       0.000      0.015
 C3   C4   C5   H4 #13        37 37 37  5         0.000       0.000      0.015
 C3   C4   H4   C5 #4         37 37  5 37         0.000       0.000      0.015
 C5   C4   H4   C3 #2         37 37  5 37         0.000       0.000      0.015
 C4   C5   C6   H5 #14        37 37 37  5         0.000       0.000      0.015
 C4   C5   H5   C6 #5         37 37  5 37         0.000       0.000      0.015
 C6   C5   H5   C4 #3         37 37  5 37         0.000       0.000      0.015
 C5   C6   N1   H6 #15        37 37 38  5         0.000       0.000      0.046
 C5   C6   H6   N1 #7         37 37  5 38         0.000       0.000      0.046
 N1   C6   H6   C5 #4         38 37  5 37         0.000       0.000      0.046
 C2   N2   N3   O1 #11        37 67  9 32         0.000       0.000      0.070
 C2   N2   O1   N3 #9         37 67 32  9         0.000       0.000      0.070
 N3   N2   O1   C2 #1          9 67 32 37         0.000       0.000      0.070

     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
 ------------------------------------------------------------------------------------------------------
 C2   C3 #2      C4 #3      C5       37  37  37  37     0      -0.003     0.000   0.000   7.000   0.000
 C2   C3 #2      C4 #3      H4       37  37  37   5     0    -179.999     0.000   0.000   7.000   0.000
 C2   N1 #7      C6 #5      C5       37  38  37  37     0       0.005     0.000   0.000   7.000   0.000
 C2   N1 #7      C6 #5      H6       37  38  37   5     0    -179.999     0.000   0.000   7.000   0.000
 C2   N2 #8      N3 #9      C7       37  67   9   4     0    -180.000     0.000   0.000  12.000   0.000
 C3   C2 #1      N1 #7      C6       37  37  38  37     0      -0.004     0.000   0.000   7.000   0.000
 C3   C2 #1      N2 #8      N3       37  37  67   9     1    -180.000     0.000   0.000   1.800   0.000
 C3   C2 #1      N2 #8      O1       37  37  67  32     1       0.003     0.000   0.000   1.800   0.000
 C3   C4 #3      C5 #4      C6       37  37  37  37     0       0.003     0.000   0.000   7.000   0.000
 C3   C4 #3      C5 #4      H5       37  37  37   5     0     179.997     0.000   0.000   7.000   0.000
 C4   C3 #2      C2 #1      N1       37  37  37  38     0       0.003     0.000   0.000   7.000   0.000
 C4   C3 #2      C2 #1      N2       37  37  37  67     0     179.998     0.000   0.000   7.000   0.000
 C4   C5 #4      C6 #5      N1       37  37  37  38     0      -0.004     0.000   0.000   7.000   0.000
 C4   C5 #4      C6 #5      H6       37  37  37   5     0     180.000     0.000   0.000   7.000   0.000
 C5   C4 #3      C3 #2      H3       37  37  37   5     0     179.998     0.000   0.000   7.000   0.000
 C6   C5 #4      C4 #3      H4       37  37  37   5     0    -180.000     0.000   0.000   7.000   0.000
 C6   N1 #7      C2 #1      N2       37  38  37  67     0    -179.999     0.000   0.000   7.000   0.000
 C7   N3 #9      N2 #8      O1        4   9  67  32     0      -0.002     0.000   0.000  12.000   0.000
 N1   C2 #1      C3 #2      H3       38  37  37   5     0    -179.997     0.000   0.000   7.000   0.000
 N1   C2 #1      N2 #8      N3       38  37  67   9     1      -0.005     0.000   0.000   1.800   0.000
 N1   C2 #1      N2 #8      O1       38  37  67  32     1     179.998     0.000   0.000   1.800   0.000
 N1   C6 #5      C5 #4      H5       38  37  37   5     0    -179.998     0.000   0.000   7.000   0.000
 N2   C2 #1      C3 #2      H3       67  37  37   5     0      -0.002     0.000   0.000   7.000   0.000
 H3   C3 #2      C4 #3      H4        5  37  37   5     0       0.001     0.000   0.000   7.000   0.000
 H4   C4 #3      C5 #4      H5        5  37  37   5     0      -0.006     0.000   0.000   7.000   0.000
 H5   C5 #4      C6 #5      H6        5  37  37   5     0       0.006     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
    25.210    22.196    37.834   -15.638     3.013     0.000

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C5 #4      C2 #1       2.728    4.984    7.144   -2.160   -3.793  4.193  0.068 
 C6 #5      C3 #2       2.739    4.794    6.898   -2.103   -2.143  4.193  0.068 
 C7 #6      C2 #1       3.528    0.124    0.528   -0.404   13.015  4.174  0.068 
 C7 #6      C3 #2       4.659   -0.050    0.016   -0.066   -7.015  4.174  0.068 
 N1 #7      C4 #3       2.804    2.251    3.539   -1.288    8.117  3.995  0.065 
 N1 #7      C7 #6       3.952   -0.066    0.070   -0.136  -34.111  3.971  0.066 
 N2 #8      C4 #3       3.750   -0.048    0.169   -0.217   -8.534  4.035  0.067 
 N2 #8      C5 #4       4.205   -0.063    0.039   -0.103  -10.161  4.035  0.067 
 N2 #8      C6 #5       3.638   -0.019    0.245   -0.264    9.378  4.035  0.067 
 N3 #9      C3 #2       3.599   -0.012    0.259   -0.271    3.204  4.015  0.066 
 N3 #9      C6 #5       3.970   -0.066    0.077   -0.143   -4.137  4.015  0.066 
 N3 #9      N1 #7       2.619    2.705    4.199   -1.494   18.107  3.762  0.072 
 N4 #10     C2 #1       4.648   -0.044    0.011   -0.055  -11.105  4.055  0.068 
 N4 #10     N2 #8       3.229    0.180    0.645   -0.465  -36.732  3.866  0.072 
 O1 #11     C3 #2       2.796    2.042    3.250   -1.209    8.309  3.955  0.064 
 O1 #11     C4 #3       4.185   -0.058    0.031   -0.089    7.444  3.955  0.064 
 O1 #11     C7 #6       2.544    5.002    7.140   -2.138  -40.297  3.930  0.065 
 O1 #11     N1 #7       3.568   -0.071    0.109   -0.180   27.018  3.680  0.074 
 O1 #11     N4 #10      3.284    0.040    0.392   -0.352   35.122  3.767  0.072 
 H3 #12     C5 #4       3.394   -0.003    0.098   -0.101   -1.627  3.793  0.025 
 H3 #12     C6 #5       3.825   -0.024    0.022   -0.047    2.057  3.793  0.025 
 H3 #12     N1 #7       3.408   -0.032    0.037   -0.069   -6.698  3.450  0.032 
 H3 #12     N2 #8       2.730    0.305    0.625   -0.320   11.664  3.526  0.030 
 H3 #12     O1 #11      2.507    0.593    1.059   -0.466  -12.333  3.368  0.034 
 H4 #13     C2 #1       3.378   -0.001    0.104   -0.105    3.073  3.793  0.025 
 H4 #13     C6 #5       3.380   -0.001    0.103   -0.104    1.743  3.793  0.025 
 H4 #13     H3 #12      2.491    0.049    0.184   -0.135    2.205  2.970  0.022 
 H5 #14     C2 #1       3.812   -0.025    0.023   -0.048    3.637  3.793  0.025 
 H5 #14     C3 #2       3.395   -0.004    0.098   -0.101   -1.626  3.793  0.025 
 H5 #14     N1 #7       3.385   -0.032    0.041   -0.072   -6.743  3.450  0.032 
 H5 #14     H4 #13      2.498    0.045    0.178   -0.133    2.200  2.970  0.022 
 H6 #15     C2 #1       3.273    0.023    0.151   -0.128    3.170  3.793  0.025 
 H6 #15     C3 #2       3.825   -0.024    0.022   -0.046   -1.928  3.793  0.025 
 H6 #15     C4 #3       3.385   -0.002    0.101   -0.103   -1.631  3.793  0.025 
 H6 #15     H5 #14      2.496    0.046    0.180   -0.134    2.201  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


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

 New Subject Molecule:
                                                                       9832115511

 
 
 New Structure Name/Conformational Index: CIZYEP

 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>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 S1 #1        15    C1 #2         4    C2 #3         2    C3 #4         2
 C7 #5        37    C8 #6        37    C9 #7        37    C10 #8       37
 C11 #9       37    C12 #10      37    C4 #11        1    C5 #12        1
 C6 #13        1    N2 #14       40    N1 #15       42    H8 #16        5
 H9 #17        5    H10 #18       5    H11 #19       5    H12 #20       5
 H41 #21       5    H42 #22       5    H43 #23       5    H51 #24       5
 H52 #25       5    H53 #26       5    H61 #27       5    H62 #28       5
 H63 #29       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 S1 #1       S      C1 #2       CSP    C2 #3       C=C    C3 #4       C=C 
 C7 #5       CB     C8 #6       CB     C9 #7       CB     C10 #8      CB  
 C11 #9      CB     C12 #10     CB     C4 #11      CR     C5 #12      CR  
 C6 #13      CR     N2 #14      NC=C   N1 #15      NSP    H8 #16      HC  
 H9 #17      HC     H10 #18     HC     H11 #19     HC     H12 #20     HC  
 H41 #21     HC     H42 #22     HC     H43 #23     HC     H51 #24     HC  
 H52 #25     HC     H53 #26     HC     H61 #27     HC     H62 #28     HC  
 H63 #29     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 S1 #1     -0.331    C1 #2      0.492    C2 #3      0.037    C3 #4      0.201
 C7 #5      0.028    C8 #6     -0.150    C9 #7     -0.150    C10 #8    -0.150
 C11 #9    -0.150    C12 #10   -0.150    C4 #11     0.230    C5 #12     0.369
 C6 #13     0.369    N2 #14    -0.838    N1 #15    -0.557    H8 #16     0.150
 H9 #17     0.150    H10 #18    0.150    H11 #19    0.150    H12 #20    0.150
 H41 #21    0.000    H42 #22    0.000    H43 #23    0.000    H51 #24    0.000
 H52 #25    0.000    H53 #26    0.000    H61 #27    0.000    H62 #28    0.000
 H63 #29    0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 S1 #1      0.000    C1 #2      0.000    C2 #3      0.000    C3 #4      0.000
 C7 #5      0.000    C8 #6      0.000    C9 #7      0.000    C10 #8     0.000
 C11 #9     0.000    C12 #10    0.000    C4 #11     0.000    C5 #12     0.000
 C6 #13     0.000    N2 #14     0.000    N1 #15     0.000    H8 #16     0.000
 H9 #17     0.000    H10 #18    0.000    H11 #19    0.000    H12 #20    0.000
 H41 #21    0.000    H42 #22    0.000    H43 #23    0.000    H51 #24    0.000
 H52 #25    0.000    H53 #26    0.000    H61 #27    0.000    H62 #28    0.000
 H63 #29    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     47.66782
 
 Bond Stretching          4.92278
 Angle Bending            4.56678
 Out-of-Plane Bending    -0.08730
 Stretch-Bend            -1.56280
 Bond Torsion
     Rotatable Bonds     17.28233
     Ring Bonds           0.01479
     Total Torsion       17.29712
 Nonbonded
     vdW Repulsion       62.57253
     vdW Attraction     -34.19558
     Net vdW             28.37694
 Electrostatic           -5.84570
 
     RMS gradient =  3.10E-02 Kcal/A
 OPTIMOL>  # anal
 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      C3 #4         15    2     0      1.789    1.720    0.069     1.179     3.896
 S1 #1      C4 #11        15    1     0      1.809    1.805    0.004     0.003     2.893
 C1 #2      C2 #3          4    2     1      1.435    1.415    0.020     0.163     5.657
 C1 #2      N1 #15         4   42     0      1.162    1.160    0.002     0.004    16.582
 C2 #3      C3 #4          2    2     0      1.367    1.333    0.034     0.722     9.505
 C2 #3      C7 #5          2   37     1      1.485    1.449    0.036     0.444     5.007
 C3 #4      N2 #14         2   40     0      1.414    1.370    0.044     0.765     6.110
 C7 #5      C8 #6         37   37     0      1.404    1.374    0.030     0.331     5.573
 C7 #5      C12 #10       37   37     0      1.404    1.374    0.030     0.338     5.573
 C8 #6      C9 #7         37   37     0      1.396    1.374    0.022     0.190     5.573
 C8 #6      H8 #16        37    5     0      1.088    1.084    0.004     0.007     5.306
 C9 #7      C10 #8        37   37     0      1.393    1.374    0.019     0.146     5.573
 C9 #7      H9 #17        37    5     0      1.087    1.084    0.003     0.004     5.306
 C10 #8     C11 #9        37   37     0      1.394    1.374    0.020     0.150     5.573
 C10 #8     H10 #18       37    5     0      1.087    1.084    0.003     0.004     5.306
 C11 #9     C12 #10       37   37     0      1.397    1.374    0.023     0.198     5.573
 C11 #9     H11 #19       37    5     0      1.087    1.084    0.003     0.004     5.306
 C12 #10    H12 #20       37    5     0      1.088    1.084    0.004     0.007     5.306
 C4 #11     H41 #21        1    5     0      1.094    1.093    0.001     0.000     4.766
 C4 #11     H42 #22        1    5     0      1.093    1.093    0.000     0.000     4.766
 C4 #11     H43 #23        1    5     0      1.093    1.093    0.000     0.000     4.766
 C5 #12     N2 #14         1   40     0      1.466    1.446    0.020     0.138     4.922
 C5 #12     H51 #24        1    5     0      1.095    1.093    0.002     0.001     4.766
 C5 #12     H52 #25        1    5     0      1.096    1.093    0.003     0.003     4.766
 C5 #12     H53 #26        1    5     0      1.094    1.093    0.001     0.001     4.766
 C6 #13     N2 #14         1   40     0      1.464    1.446    0.018     0.117     4.922
 C6 #13     H61 #27        1    5     0      1.095    1.093    0.002     0.002     4.766
 C6 #13     H62 #28        1    5     0      1.096    1.093    0.003     0.003     4.766
 C6 #13     H63 #29        1    5     0      1.095    1.093    0.002     0.001     4.766

      TOTAL BOND STRAIN ENERGY =     4.9228


 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
 -------------------------------------------------------------------------------------------------
 C3   S1 #1      C4     2   15    1    0      98.747     97.853      0.894      0.023      1.321
 C2   C1 #2      N1     2    4   42    1     177.721    180.000     -2.279      0.054      0.474
 C1   C2 #3      C3     4    2    2    1     122.611    121.053      1.558      0.048      0.902
 C1   C2 #3      C7     4    2   37    2     115.228    121.093     -5.865      0.678      0.864
 C3   C2 #3      C7     2    2   37    1     122.144    117.508      4.636      0.273      0.598
 S1   C3 #4      C2    15    2    2    0     117.522    121.553     -4.031      0.341      0.931
 S1   C3 #4      N2    15    2   40    0     118.628    128.924    -10.296      2.229      0.895
 C2   C3 #4      N2     2    2   40    0     123.834    126.830     -2.996      0.155      0.773
 C2   C7 #5      C8     2   37   37    1     120.677    119.695      0.982      0.015      0.712
 C2   C7 #5      C12    2   37   37    1     120.489    119.695      0.794      0.010      0.712
 C8   C7 #5      C12   37   37   37    0     118.813    119.977     -1.164      0.020      0.669
 C7   C8 #6      C9    37   37   37    0     120.574    119.977      0.597      0.005      0.669
 C7   C8 #6      H8    37   37    5    0     120.228    120.571     -0.343      0.001      0.563
 C9   C8 #6      H8    37   37    5    0     119.197    120.571     -1.374      0.024      0.563
 C8   C9 #7      C10   37   37   37    0     120.035    119.977      0.058      0.000      0.669
 C8   C9 #7      H9    37   37    5    0     119.904    120.571     -0.667      0.006      0.563
 C10  C9 #7      H9    37   37    5    0     120.061    120.571     -0.510      0.003      0.563
 C9   C10 #8     C11   37   37   37    0     119.999    119.977      0.022      0.000      0.669
 C9   C10 #8     H10   37   37    5    0     119.990    120.571     -0.581      0.004      0.563
 C11  C10 #8     H10   37   37    5    0     120.010    120.571     -0.561      0.004      0.563
 C10  C11 #9     C12   37   37   37    0     120.086    119.977      0.109      0.000      0.669
 C10  C11 #9     H11   37   37    5    0     119.963    120.571     -0.608      0.005      0.563
 C12  C11 #9     H11   37   37    5    0     119.950    120.571     -0.621      0.005      0.563
 C7   C12 #10    C11   37   37   37    0     120.488    119.977      0.511      0.004      0.669
 C7   C12 #10    H12   37   37    5    0     120.650    120.571      0.079      0.000      0.563
 C11  C12 #10    H12   37   37    5    0     118.862    120.571     -1.709      0.036      0.563
 S1   C4 #11     H41   15    1    5    0     110.555    109.609      0.946      0.011      0.576
 S1   C4 #11     H42   15    1    5    0     109.225    109.609     -0.384      0.002      0.576
 S1   C4 #11     H43   15    1    5    0     110.682    109.609      1.073      0.014      0.576
 H41  C4 #11     H42    5    1    5    0     108.544    108.836     -0.292      0.001      0.516
 H41  C4 #11     H43    5    1    5    0     109.279    108.836      0.443      0.002      0.516
 H42  C4 #11     H43    5    1    5    0     108.502    108.836     -0.334      0.001      0.516
 N2   C5 #12     H51   40    1    5    0     112.371    109.870      2.501      0.097      0.719
 N2   C5 #12     H52   40    1    5    0     110.490    109.870      0.620      0.006      0.719
 N2   C5 #12     H53   40    1    5    0     110.080    109.870      0.210      0.001      0.719
 H51  C5 #12     H52    5    1    5    0     106.655    108.836     -2.181      0.055      0.516
 H51  C5 #12     H53    5    1    5    0     108.903    108.836      0.067      0.000      0.516
 H52  C5 #12     H53    5    1    5    0     108.198    108.836     -0.638      0.005      0.516
 N2   C6 #13     H61   40    1    5    0     111.120    109.870      1.250      0.024      0.719
 N2   C6 #13     H62   40    1    5    0     110.438    109.870      0.568      0.005      0.719
 N2   C6 #13     H63   40    1    5    0     110.843    109.870      0.973      0.015      0.719
 H61  C6 #13     H62    5    1    5    0     106.924    108.836     -1.912      0.042      0.516
 H61  C6 #13     H63    5    1    5    0     109.196    108.836      0.360      0.001      0.516
 H62  C6 #13     H63    5    1    5    0     108.195    108.836     -0.641      0.005      0.516
 C3   N2 #14     C5     2   40    1    0     121.656    118.873      2.783      0.166      0.998
 C3   N2 #14     C6     2   40    1    0     121.696    118.873      2.823      0.171      0.998
 C5   N2 #14     C6     1   40    1    0     113.683    113.703     -0.020      0.000      1.064

     TOTAL ANGLE STRAIN ENERGY =     4.5668


 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
 -------------------------------------------------------------------------------------------------
 C3   S1 #1      C4     2   15    1    0      98.747      0.894      0.069      0.047      0.300
 C4   S1 #1      C3     1   15    2    0      98.747      0.894      0.004      0.002      0.300
 C1   C2 #3      C3     4    2    2    2     122.611      1.558      0.020      0.024      0.300
 C3   C2 #3      C1     2    2    4    2     122.611      1.558      0.034      0.039      0.300
 C1   C2 #3      C7     4    2   37    3     115.228     -5.865      0.020     -0.090      0.300
 C7   C2 #3      C1    37    2    4    3     115.228     -5.865      0.036     -0.161      0.300
 C3   C2 #3      C7     2    2   37    2     122.144      4.636      0.034      0.056      0.143
 C7   C2 #3      C3    37    2    2    2     122.144      4.636      0.036      0.073      0.172
 S1   C3 #4      C2    15    2    2    0     117.522     -4.031      0.069     -0.351      0.500
 C2   C3 #4      S1     2    2   15    0     117.522     -4.031      0.034     -0.102      0.300
 S1   C3 #4      N2    15    2   40    0     118.628    -10.296      0.069     -0.898      0.500
 N2   C3 #4      S1    40    2   15    0     118.628    -10.296      0.044     -0.338      0.300
 C2   C3 #4      N2     2    2   40    0     123.834     -2.996      0.034     -0.073      0.289
 N2   C3 #4      C2    40    2    2    0     123.834     -2.996      0.044     -0.128      0.390
 C2   C7 #5      C8     2   37   37    1     120.677      0.982      0.036      0.029      0.321
 C8   C7 #5      C2    37   37    2    1     120.677      0.982      0.030      0.017      0.235
 C2   C7 #5      C12    2   37   37    1     120.489      0.794      0.036      0.023      0.321
 C12  C7 #5      C2    37   37    2    1     120.489      0.794      0.030      0.014      0.235
 C8   C7 #5      C12   37   37   37    0     118.813     -1.164      0.030      0.036     -0.411
 C12  C7 #5      C8    37   37   37    0     118.813     -1.164      0.030      0.036     -0.411
 C7   C8 #6      C9    37   37   37    0     120.574      0.597      0.030     -0.018     -0.411
 C9   C8 #6      C7    37   37   37    0     120.574      0.597      0.022     -0.014     -0.411
 C7   C8 #6      H8    37   37    5    0     120.228     -0.343      0.030     -0.006      0.250
 H8   C8 #6      C7     5   37   37    0     120.228     -0.343      0.004     -0.001      0.279
 C9   C8 #6      H8    37   37    5    0     119.197     -1.374      0.022     -0.019      0.250
 H8   C8 #6      C9     5   37   37    0     119.197     -1.374      0.004     -0.004      0.279
 C8   C9 #7      C10   37   37   37    0     120.035      0.058      0.022     -0.001     -0.411
 C10  C9 #7      C8    37   37   37    0     120.035      0.058      0.019     -0.001     -0.411
 C8   C9 #7      H9    37   37    5    0     119.904     -0.667      0.022     -0.009      0.250
 H9   C9 #7      C8     5   37   37    0     119.904     -0.667      0.003     -0.001      0.279
 C10  C9 #7      H9    37   37    5    0     120.061     -0.510      0.019     -0.006      0.250
 H9   C9 #7      C10    5   37   37    0     120.061     -0.510      0.003     -0.001      0.279
 C9   C10 #8     C11   37   37   37    0     119.999      0.022      0.019      0.000     -0.411
 C11  C10 #8     C9    37   37   37    0     119.999      0.022      0.020      0.000     -0.411
 C9   C10 #8     H10   37   37    5    0     119.990     -0.581      0.019     -0.007      0.250
 H10  C10 #8     C9     5   37   37    0     119.990     -0.581      0.003     -0.001      0.279
 C11  C10 #8     H10   37   37    5    0     120.010     -0.561      0.020     -0.007      0.250
 H10  C10 #8     C11    5   37   37    0     120.010     -0.561      0.003     -0.001      0.279
 C10  C11 #9     C12   37   37   37    0     120.086      0.109      0.020     -0.002     -0.411
 C12  C11 #9     C10   37   37   37    0     120.086      0.109      0.023     -0.003     -0.411
 C10  C11 #9     H11   37   37    5    0     119.963     -0.608      0.020     -0.008      0.250
 H11  C11 #9     C10    5   37   37    0     119.963     -0.608      0.003     -0.001      0.279
 C12  C11 #9     H11   37   37    5    0     119.950     -0.621      0.023     -0.009      0.250
 H11  C11 #9     C12    5   37   37    0     119.950     -0.621      0.003     -0.001      0.279
 C7   C12 #10    C11   37   37   37    0     120.488      0.511      0.030     -0.016     -0.411
 C11  C12 #10    C7    37   37   37    0     120.488      0.511      0.023     -0.012     -0.411
 C7   C12 #10    H12   37   37    5    0     120.650      0.079      0.030      0.001      0.250
 H12  C12 #10    C7     5   37   37    0     120.650      0.079      0.004      0.000      0.279
 C11  C12 #10    H12   37   37    5    0     118.862     -1.709      0.023     -0.024      0.250
 H12  C12 #10    C11    5   37   37    0     118.862     -1.709      0.004     -0.005      0.279
 S1   C4 #11     H41   15    1    5    0     110.555      0.946      0.004      0.002      0.255
 H41  C4 #11     S1     5    1   15    0     110.555      0.946      0.001      0.000      0.018
 S1   C4 #11     H42   15    1    5    0     109.225     -0.384      0.004     -0.001      0.255
 H42  C4 #11     S1     5    1   15    0     109.225     -0.384      0.000      0.000      0.018
 S1   C4 #11     H43   15    1    5    0     110.682      1.073      0.004      0.002      0.255
 H43  C4 #11     S1     5    1   15    0     110.682      1.073      0.000      0.000      0.018
 H41  C4 #11     H42    5    1    5    0     108.544     -0.292      0.001      0.000      0.115
 H42  C4 #11     H41    5    1    5    0     108.544     -0.292      0.000      0.000      0.115
 H41  C4 #11     H43    5    1    5    0     109.279      0.443      0.001      0.000      0.115
 H43  C4 #11     H41    5    1    5    0     109.279      0.443      0.000      0.000      0.115
 H42  C4 #11     H43    5    1    5    0     108.502     -0.334      0.000      0.000      0.115
 H43  C4 #11     H42    5    1    5    0     108.502     -0.334      0.000      0.000      0.115
 N2   C5 #12     H51   40    1    5    0     112.371      2.501      0.020      0.042      0.335
 H51  C5 #12     N2     5    1   40    0     112.371      2.501      0.002      0.000      0.023
 N2   C5 #12     H52   40    1    5    0     110.490      0.620      0.020      0.011      0.335
 H52  C5 #12     N2     5    1   40    0     110.490      0.620      0.003      0.000      0.023
 N2   C5 #12     H53   40    1    5    0     110.080      0.210      0.020      0.004      0.335
 H53  C5 #12     N2     5    1   40    0     110.080      0.210      0.001      0.000      0.023
 H51  C5 #12     H52    5    1    5    0     106.655     -2.181      0.002     -0.001      0.115
 H52  C5 #12     H51    5    1    5    0     106.655     -2.181      0.003     -0.002      0.115
 H51  C5 #12     H53    5    1    5    0     108.903      0.067      0.002      0.000      0.115
 H53  C5 #12     H51    5    1    5    0     108.903      0.067      0.001      0.000      0.115
 H52  C5 #12     H53    5    1    5    0     108.198     -0.638      0.003     -0.001      0.115
 H53  C5 #12     H52    5    1    5    0     108.198     -0.638      0.001      0.000      0.115
 N2   C6 #13     H61   40    1    5    0     111.120      1.250      0.018      0.019      0.335
 H61  C6 #13     N2     5    1   40    0     111.120      1.250      0.002      0.000      0.023
 N2   C6 #13     H62   40    1    5    0     110.438      0.568      0.018      0.009      0.335
 H62  C6 #13     N2     5    1   40    0     110.438      0.568      0.003      0.000      0.023
 N2   C6 #13     H63   40    1    5    0     110.843      0.973      0.018      0.015      0.335
 H63  C6 #13     N2     5    1   40    0     110.843      0.973      0.002      0.000      0.023
 H61  C6 #13     H62    5    1    5    0     106.924     -1.912      0.002     -0.001      0.115
 H62  C6 #13     H61    5    1    5    0     106.924     -1.912      0.003     -0.002      0.115
 H61  C6 #13     H63    5    1    5    0     109.196      0.360      0.002      0.000      0.115
 H63  C6 #13     H61    5    1    5    0     109.196      0.360      0.002      0.000      0.115
 H62  C6 #13     H63    5    1    5    0     108.195     -0.641      0.003     -0.001      0.115
 H63  C6 #13     H62    5    1    5    0     108.195     -0.641      0.002      0.000      0.115
 C3   N2 #14     C5     2   40    1    0     121.656      2.783      0.044      0.091      0.300
 C5   N2 #14     C3     1   40    2    0     121.656      2.783      0.020      0.042      0.300
 C3   N2 #14     C6     2   40    1    0     121.696      2.823      0.044      0.093      0.300
 C6   N2 #14     C3     1   40    2    0     121.696      2.823      0.018      0.039      0.300
 C5   N2 #14     C6     1   40    1    0     113.683     -0.020      0.020      0.000      0.300
 C6   N2 #14     C5     1   40    1    0     113.683     -0.020      0.018      0.000      0.300

     TOTAL STRETCH-BEND STRAIN ENERGY =    -1.5628


 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   C3   C7 #5          4  2  2 37        -1.323       0.001      0.020
 C1   C2   C7   C3 #4          4  2 37  2         1.231       0.001      0.020
 C3   C2   C7   C1 #2          2  2 37  4        -1.316       0.001      0.020
 S1   C3   C2   N2 #14        15  2  2 40         1.207       0.001      0.020
 S1   C3   N2   C2 #3         15  2 40  2        -1.220       0.001      0.020
 C2   C3   N2   S1 #1          2  2 40 15         1.289       0.001      0.020
 C2   C7   C8   C12 #10        2 37 37 37        -1.479       0.001      0.031
 C2   C7   C12  C8 #6          2 37 37 37         1.476       0.001      0.031
 C8   C7   C12  C2 #3         37 37 37  2        -1.452       0.001      0.031
 C7   C8   C9   H8 #16        37 37 37  5        -0.293       0.000      0.015
 C7   C8   H8   C9 #7         37 37  5 37         0.292       0.000      0.015
 C9   C8   H8   C7 #5         37 37  5 37        -0.289       0.000      0.015
 C8   C9   C10  H9 #17        37 37 37  5         0.201       0.000      0.015
 C8   C9   H9   C10 #8        37 37  5 37        -0.201       0.000      0.015
 C10  C9   H9   C8 #6         37 37  5 37         0.201       0.000      0.015
 C9   C10  C11  H10 #18       37 37 37  5         0.327       0.000      0.015
 C9   C10  H10  C11 #9        37 37  5 37        -0.327       0.000      0.015
 C11  C10  H10  C9 #7         37 37  5 37         0.327       0.000      0.015
 C10  C11  C12  H11 #19       37 37 37  5         0.322       0.000      0.015
 C10  C11  H11  C12 #10       37 37  5 37        -0.322       0.000      0.015
 C12  C11  H11  C10 #8        37 37  5 37         0.322       0.000      0.015
 C7   C12  C11  H12 #20       37 37 37  5         0.000       0.000      0.015
 C7   C12  H12  C11 #9        37 37  5 37         0.000       0.000      0.015
 C11  C12  H12  C7 #5         37 37  5 37         0.000       0.000      0.015
 C3   N2   C5   C6 #13         2 40  1  1       -17.518      -0.034     -0.005
 C3   N2   C6   C5 #12         2 40  1  1        17.526      -0.034     -0.005
 C5   N2   C6   C3 #4          1 40  1  2       -16.247      -0.029     -0.005

     TOTAL OUT-OF-PLANE STRAIN ENERGY =    -0.0873


 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   C3 #4      C2 #3      C1       15   2   2   4     0       3.875     0.055   0.000  12.000   0.000
 S1   C3 #4      C2 #3      C7       15   2   2  37     0    -174.563     0.108   0.000  12.000   0.000
 S1   C3 #4      N2 #14     C5       15   2  40   1     0    -126.788     2.373   0.000   3.700   0.000
 S1   C3 #4      N2 #14     C6       15   2  40   1     0      32.494     1.068   0.000   3.700   0.000
 C1   C2 #3      C3 #4      N2        4   2   2  40     0    -177.578     0.021   0.000  12.000   0.000
 C1   C2 #3      C7 #5      C8        4   2  37  37     1    -116.823     1.593   0.000   2.000   0.000
 C1   C2 #3      C7 #5      C12       4   2  37  37     1      61.460     1.543   0.000   2.000   0.000
 C2   C3 #4      S1 #1      C4        2   2  15   1     0    -104.120     1.338   0.000   1.423   0.000
 C2   C3 #4      N2 #14     C5        2   2  40   1     0      54.680     2.463   0.000   3.700   0.000
 C2   C3 #4      N2 #14     C6        2   2  40   1     0    -146.038     1.155   0.000   3.700   0.000
 C2   C7 #5      C8 #6      C9        2  37  37  37     0     179.123     0.002   0.000   7.000   0.000
 C2   C7 #5      C8 #6      H8        2  37  37   5     0      -1.216     0.003   0.000   7.000   0.000
 C2   C7 #5      C12 #10    C11       2  37  37  37     0    -179.097     0.002   0.000   7.000   0.000
 C2   C7 #5      C12 #10    H12       2  37  37   5     0       0.952     0.002   0.000   7.000   0.000
 C3   S1 #1      C4 #11     H41       2  15   1   5     0      59.391     0.000   0.000   0.000   0.400
 C3   S1 #1      C4 #11     H42       2  15   1   5     0     178.763     0.000   0.000   0.000   0.400
 C3   S1 #1      C4 #11     H43       2  15   1   5     0     -61.839     0.001   0.000   0.000   0.400
 C3   C2 #3      C7 #5      C8        2   2  37  37     1      61.723     1.197   0.000   1.542   0.434
 C3   C2 #3      C7 #5      C12       2   2  37  37     1    -119.994     1.591   0.000   1.542   0.434
 C3   N2 #14     C5 #12     H51       2  40   1   5     0       4.129     0.247   0.000   0.000   0.250
 C3   N2 #14     C5 #12     H52       2  40   1   5     0     123.119     0.248   0.000   0.000   0.250
 C3   N2 #14     C5 #12     H53       2  40   1   5     0    -117.436     0.249   0.000   0.000   0.250
 C3   N2 #14     C6 #13     H61       2  40   1   5     0      40.017     0.062   0.000   0.000   0.250
 C3   N2 #14     C6 #13     H62       2  40   1   5     0     158.505     0.071   0.000   0.000   0.250
 C3   N2 #14     C6 #13     H63       2  40   1   5     0     -81.599     0.072   0.000   0.000   0.250
 C7   C2 #3      C3 #4      N2       37   2   2  40     0       3.984     0.058   0.000  12.000   0.000
 C7   C8 #6      C9 #7      C10      37  37  37  37     0      -0.376     0.000   0.000   7.000   0.000
 C7   C8 #6      C9 #7      H9       37  37  37   5     0     179.856     0.000   0.000   7.000   0.000
 C7   C12 #10    C11 #9     C10      37  37  37  37     0       0.317     0.000   0.000   7.000   0.000
 C7   C12 #10    C11 #9     H11      37  37  37   5     0     179.945     0.000   0.000   7.000   0.000
 C8   C7 #5      C12 #10    C11      37  37  37  37     0      -0.782     0.001   0.000   7.000   0.000
 C8   C7 #5      C12 #10    H12      37  37  37   5     0     179.267     0.001   0.000   7.000   0.000
 C8   C9 #7      C10 #8     C11      37  37  37  37     0      -0.104     0.000   0.000   7.000   0.000
 C8   C9 #7      C10 #8     H10      37  37  37   5     0    -179.727     0.000   0.000   7.000   0.000
 C9   C8 #6      C7 #5      C12      37  37  37  37     0       0.812     0.001   0.000   7.000   0.000
 C9   C10 #8     C11 #9     C12      37  37  37  37     0       0.133     0.000   0.000   7.000   0.000
 C9   C10 #8     C11 #9     H11      37  37  37   5     0    -179.495     0.001   0.000   7.000   0.000
 C10  C9 #7      C8 #6      H8       37  37  37   5     0     179.960     0.000   0.000   7.000   0.000
 C10  C11 #9     C12 #10    H12      37  37  37   5     0    -179.732     0.000   0.000   7.000   0.000
 C11  C10 #8     C9 #7      H9       37  37  37   5     0     179.663     0.000   0.000   7.000   0.000
 C12  C7 #5      C8 #6      H8       37  37  37   5     0    -179.527     0.000   0.000   7.000   0.000
 C12  C11 #9     C10 #8     H10      37  37  37   5     0     179.756     0.000   0.000   7.000   0.000
 C4   S1 #1      C3 #4      N2        1  15   2  40     0      77.255     1.354   0.000   1.423   0.000
 C5   N2 #14     C6 #13     H61       1  40   1   5     0    -159.181     0.067   0.000   0.000   0.250
 C5   N2 #14     C6 #13     H62       1  40   1   5     0     -40.693     0.059   0.000   0.000   0.250
 C5   N2 #14     C6 #13     H63       1  40   1   5     0      79.203     0.058   0.000   0.000   0.250
 C6   N2 #14     C5 #12     H51       1  40   1   5     0    -156.682     0.082   0.000   0.000   0.250
 C6   N2 #14     C5 #12     H52       1  40   1   5     0     -37.691     0.076   0.000   0.000   0.250
 C6   N2 #14     C5 #12     H53       1  40   1   5     0      81.753     0.073   0.000   0.000   0.250
 H8   C8 #6      C9 #7      H9        5  37  37   5     0       0.192     0.000   0.000   7.000   0.000
 H9   C9 #7      C10 #8     H10       5  37  37   5     0       0.041     0.000   0.000   7.000   0.000
 H10  C10 #8     C11 #9     H11       5  37  37   5     0       0.128     0.000   0.000   7.000   0.000
 H11  C11 #9     C12 #10    H12       5  37  37   5     0      -0.103     0.000   0.000   7.000   0.000

   TOTAL TORSION STRAIN ENERGY =    17.2971


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

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    39.814    28.377    62.573   -34.196    -5.846    17.282

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C1 #2      S1 #1       2.992    4.629    7.267   -2.638  -13.334  4.268  0.133 
 C7 #5      S1 #1       4.120   -0.126    0.220   -0.346   -0.561  4.286  0.134 
 C8 #6      S1 #1       4.814   -0.095    0.029   -0.125    3.389  4.286  0.134 
 C8 #6      C1 #2       3.532    0.121    0.522   -0.402   -5.133  4.174  0.068 
 C8 #6      C3 #4       3.170    0.949    1.779   -0.830   -2.332  4.193  0.068 
 C9 #7      C1 #2       4.714   -0.047    0.014   -0.061   -5.145  4.174  0.068 
 C9 #7      C2 #3       3.794   -0.024    0.236   -0.260   -0.356  4.193  0.068 
 C9 #7      C3 #4       4.496   -0.058    0.028   -0.086   -2.203  4.193  0.068 
 C10 #8     C2 #3       4.293   -0.066    0.050   -0.116   -0.420  4.193  0.068 
 C10 #8     C7 #5       2.808    3.787    5.586   -1.799   -0.371  4.193  0.068 
 C11 #9     C1 #2       4.393   -0.062    0.035   -0.097   -5.517  4.174  0.068 
 C11 #9     C2 #3       3.792   -0.023    0.238   -0.261   -0.356  4.193  0.068 
 C11 #9     C3 #4       4.787   -0.045    0.012   -0.057   -2.070  4.193  0.068 
 C11 #9     C8 #6       2.789    4.038    5.914   -1.876    1.974  4.193  0.068 
 C12 #10    S1 #1       5.116   -0.070    0.013   -0.083    3.191  4.286  0.134 
 C12 #10    C1 #2       3.089    1.252    2.202   -0.950   -5.857  4.174  0.068 
 C12 #10    C3 #4       3.572    0.099    0.484   -0.385   -2.073  4.193  0.068 
 C12 #10    C9 #7       2.791    4.018    5.888   -1.870    1.973  4.193  0.068 
 C4 #11     C1 #2       3.876   -0.061    0.118   -0.179    9.573  4.053  0.067 
 C4 #11     C2 #3       3.604    0.009    0.305   -0.296    0.574  4.075  0.067 
 C5 #12     S1 #1       3.952   -0.109    0.260   -0.370   -7.604  4.180  0.128 
 C5 #12     C1 #2       4.500   -0.050    0.017   -0.067   13.256  4.053  0.067 
 C5 #12     C2 #3       3.142    0.706    1.423   -0.717    1.054  4.075  0.067 
 C5 #12     C7 #5       3.136    0.727    1.454   -0.726    1.093  4.075  0.067 
 C5 #12     C8 #6       3.481    0.089    0.460   -0.371   -5.207  4.075  0.067 
 C5 #12     C9 #7       4.267   -0.062    0.037   -0.098   -4.259  4.075  0.067 
 C5 #12     C10 #8      4.700   -0.042    0.010   -0.052   -3.871  4.075  0.067 
 C5 #12     C11 #9      4.460   -0.053    0.021   -0.074   -4.076  4.075  0.067 
 C5 #12     C12 #10     3.715   -0.031    0.212   -0.243   -4.883  4.075  0.067 
 C5 #12     C4 #11      4.012   -0.067    0.053   -0.120    6.941  3.938  0.068 
 C6 #13     S1 #1       3.156    1.825    3.405   -1.581   -9.490  4.180  0.128 
 C6 #13     C2 #3       3.722   -0.033    0.207   -0.240    0.892  4.075  0.067 
 C6 #13     C7 #5       4.274   -0.061    0.036   -0.097    0.805  4.075  0.067 
 C6 #13     C8 #6       4.246   -0.062    0.039   -0.102   -4.280  4.075  0.067 
 C6 #13     C4 #11      3.835   -0.066    0.095   -0.161    7.255  3.938  0.068 
 N2 #14     C1 #2       3.774   -0.053    0.157   -0.210  -26.861  4.032  0.068 
 N2 #14     C7 #5       2.946    1.572    2.644   -1.071   -1.979  4.055  0.068 
 N2 #14     C8 #6       3.221    0.456    1.061   -0.605   12.765  4.055  0.068 
 N2 #14     C9 #7       4.357   -0.058    0.027   -0.085    9.475  4.055  0.068 
 N2 #14     C12 #10     3.972   -0.067    0.088   -0.155   10.381  4.055  0.068 
 N2 #14     C4 #11      3.358    0.081    0.460   -0.379  -14.091  3.914  0.070 
 N1 #15     S1 #1       3.672    0.027    0.615   -0.588   16.453  4.162  0.130 
 N1 #15     C3 #4       3.538    0.036    0.366   -0.330   -7.773  4.055  0.068 
 N1 #15     C7 #5       3.485    0.073    0.437   -0.364   -1.115  4.055  0.068 
 N1 #15     C8 #6       4.519   -0.050    0.017   -0.067    6.073  4.055  0.068 
 N1 #15     C12 #10     3.869   -0.061    0.123   -0.185    7.081  4.055  0.068 
 N1 #15     C4 #11      4.451   -0.047    0.013   -0.060   -9.452  3.914  0.070 
 H8 #16     C1 #2       3.760   -0.025    0.025   -0.050    6.434  3.763  0.025 
 H8 #16     C2 #3       2.730    0.635    1.047   -0.411    0.492  3.793  0.025 
 H8 #16     C3 #4       3.057    0.128    0.327   -0.199    3.222  3.793  0.025 
 H8 #16     C10 #8      3.397   -0.004    0.097   -0.101   -1.626  3.793  0.025 
 H8 #16     C11 #9      3.877   -0.024    0.019   -0.043   -1.902  3.793  0.025 
 H8 #16     C12 #10     3.409   -0.006    0.093   -0.099   -1.620  3.793  0.025 
 H8 #16     C5 #12      3.656   -0.028    0.023   -0.051    4.961  3.599  0.028 
 H8 #16     C6 #13      3.744   -0.026    0.017   -0.043    4.846  3.599  0.028 
 H8 #16     N2 #14      3.034    0.044    0.213   -0.169  -13.537  3.563  0.030 
 H9 #17     C7 #5       3.415   -0.006    0.091   -0.097    0.306  3.793  0.025 
 H9 #17     C11 #9      3.399   -0.004    0.096   -0.100   -1.625  3.793  0.025 
 H9 #17     C12 #10     3.878   -0.024    0.019   -0.043   -1.902  3.793  0.025 
 H9 #17     H8 #16      2.469    0.060    0.203   -0.143    2.224  2.970  0.022 
 H10 #18    C7 #5       3.895   -0.024    0.017   -0.041    0.359  3.793  0.025 
 H10 #18    C8 #6       3.402   -0.005    0.095   -0.100   -1.624  3.793  0.025 
 H10 #18    C12 #10     3.403   -0.005    0.095   -0.100   -1.623  3.793  0.025 
 H10 #18    H9 #17      2.481    0.053    0.192   -0.139    2.214  2.970  0.022 
 H11 #19    C7 #5       3.415   -0.006    0.091   -0.097    0.306  3.793  0.025 
 H11 #19    C8 #6       3.876   -0.024    0.019   -0.043   -1.903  3.793  0.025 
 H11 #19    C9 #7       3.399   -0.004    0.096   -0.100   -1.625  3.793  0.025 
 H11 #19    H10 #18     2.480    0.054    0.193   -0.139    2.215  2.970  0.022 
 H12 #20    C1 #2       2.989    0.168    0.392   -0.224    8.066  3.763  0.025 
 H12 #20    C2 #3       2.734    0.625    1.033   -0.408    0.491  3.793  0.025 
 H12 #20    C3 #4       3.774   -0.025    0.026   -0.051    2.618  3.793  0.025 
 H12 #20    C8 #6       3.411   -0.006    0.092   -0.098   -1.619  3.793  0.025 
 H12 #20    C9 #7       3.879   -0.024    0.018   -0.042   -1.902  3.793  0.025 
 H12 #20    C10 #8      3.395   -0.004    0.098   -0.101   -1.626  3.793  0.025 
 H12 #20    N1 #15      3.589   -0.030    0.027   -0.057   -7.626  3.563  0.030 
 H12 #20    H11 #19     2.465    0.063    0.207   -0.145    2.228  2.970  0.022 
 H41 #21    C1 #2       3.506   -0.019    0.061   -0.080    0.000  3.763  0.025 
 H41 #21    C2 #3       3.400   -0.004    0.096   -0.100    0.000  3.793  0.025 
 H41 #21    C3 #4       2.899    0.296    0.576   -0.280    0.000  3.793  0.025 
 H41 #21    N2 #14      3.672   -0.029    0.020   -0.049    0.000  3.563  0.030 
 H42 #22    C3 #4       3.715   -0.024    0.032   -0.056    0.000  3.793  0.025 
 H43 #23    C2 #3       3.993   -0.022    0.013   -0.035    0.000  3.793  0.025 
 H43 #23    C3 #4       2.924    0.262    0.527   -0.265    0.000  3.793  0.025 
 H43 #23    C5 #12      3.496   -0.027    0.041   -0.068    0.000  3.599  0.028 
 H43 #23    C6 #13      3.360   -0.021    0.067   -0.088    0.000  3.599  0.028 
 H43 #23    N2 #14      3.061    0.033    0.192   -0.160    0.000  3.563  0.030 
 H51 #24    S1 #1       4.075   -0.042    0.028   -0.070    0.000  3.929  0.044 
 H51 #24    C2 #3       2.912    0.277    0.550   -0.272    0.000  3.793  0.025 
 H51 #24    C3 #4       2.633    0.951    1.470   -0.519    0.000  3.793  0.025 
 H51 #24    C7 #5       2.850    0.374    0.686   -0.313    0.000  3.793  0.025 
 H51 #24    C8 #6       3.569   -0.020    0.053   -0.073    0.000  3.793  0.025 
 H51 #24    C11 #9      3.898   -0.024    0.017   -0.041    0.000  3.793  0.025 
 H51 #24    C12 #10     3.068    0.120    0.314   -0.195    0.000  3.793  0.025 
 H51 #24    C4 #11      3.891   -0.023    0.010   -0.034    0.000  3.599  0.028 
 H51 #24    C6 #13      3.380   -0.023    0.062   -0.085    0.000  3.599  0.028 
 H52 #25    S1 #1       4.350   -0.034    0.012   -0.046    0.000  3.929  0.044 
 H52 #25    C3 #4       3.251    0.029    0.163   -0.134    0.000  3.793  0.025 
 H52 #25    C6 #13      2.573    0.787    1.278   -0.492    0.000  3.599  0.028 
 H53 #26    C2 #3       3.606   -0.022    0.047   -0.068    0.000  3.793  0.025 
 H53 #26    C3 #4       3.212    0.043    0.187   -0.145    0.000  3.793  0.025 
 H53 #26    C7 #5       3.167    0.062    0.221   -0.159    0.000  3.793  0.025 
 H53 #26    C8 #6       3.123    0.084    0.258   -0.174    0.000  3.793  0.025 
 H53 #26    C9 #7       3.619   -0.022    0.045   -0.067    0.000  3.793  0.025 
 H53 #26    C12 #10     3.705   -0.024    0.033   -0.057    0.000  3.793  0.025 
 H53 #26    C6 #13      2.892    0.154    0.386   -0.232    0.000  3.599  0.028 
 H61 #27    S1 #1       3.060    0.407    0.857   -0.450    0.000  3.929  0.044 
 H61 #27    C2 #3       3.846   -0.024    0.021   -0.045    0.000  3.793  0.025 
 H61 #27    C3 #4       2.716    0.674    1.100   -0.425    0.000  3.793  0.025 
 H61 #27    C5 #12      3.377   -0.022    0.063   -0.085    0.000  3.599  0.028 
 H62 #28    S1 #1       4.242   -0.037    0.017   -0.054    0.000  3.929  0.044 
 H62 #28    C3 #4       3.392   -0.003    0.099   -0.102    0.000  3.793  0.025 
 H62 #28    C5 #12      2.589    0.732    1.205   -0.473    0.000  3.599  0.028 
 H62 #28    H52 #25     2.575    0.016    0.125   -0.109    0.000  2.970  0.022 
 H62 #28    H53 #26     2.659   -0.003    0.086   -0.089    0.000  2.970  0.022 
 H63 #29    S1 #1       3.140    0.269    0.651   -0.381    0.000  3.929  0.044 
 H63 #29    C3 #4       2.980    0.197    0.432   -0.235    0.000  3.793  0.025 
 H63 #29    C4 #11      3.406   -0.024    0.056   -0.080    0.000  3.599  0.028 
 H63 #29    C5 #12      2.882    0.164    0.402   -0.238    0.000  3.599  0.028 
 H63 #29    H43 #23     2.742   -0.014    0.059   -0.073    0.000  2.970  0.022 
 H63 #29    H52 #25     2.631    0.002    0.097   -0.095    0.000  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


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

 New Subject Molecule:
                                                                       9832115511

 
 
 New Structure Name/Conformational Index: CIZZUG

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

 RING  2 HAS   1 SUBRINGS
      PI PAIR ON SP2-N           9
      PI PAIR ON SP2-N          11
 SUBRING  1 has  4 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>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 S1 #1        44    C2 #2        63    N3 #3        66    C4 #4        64
 C5 #5        63    N6 #6        45    O7 #7        32    O8 #8        32
 N9 #9        10    C10 #10       3    N11 #11      10    C12 #12       1
 C13 #13       1    O14 #14       7    H4 #15        5    H11 #16      28
 H121 #17      5    H122 #18      5    H131 #19      5    H132 #20      5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 S1 #1       STHI   C2 #2       C5A    N3 #3       N5B    C4 #4       C5B 
 C5 #5       C5A    N6 #6       NO2    O7 #7       O2N    O8 #8       O2N 
 N9 #9       NC=O   C10 #10     CONN   N11 #11     NC=O   C12 #12     CR  
 C13 #13     CR     O14 #14     O=CN   H4 #15      HC     H11 #16     HNCO
 H121 #17    HC     H122 #18    HC     H131 #19    HC     H132 #20    HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 S1 #1     -0.080    C2 #2      0.442    N3 #3     -0.565    C4 #4      0.077
 C5 #5      0.120    N6 #6      0.960    O7 #7     -0.520    O8 #8     -0.520
 N9 #9     -0.424    C10 #10    0.690    N11 #11   -0.730    C12 #12    0.300
 C13 #13    0.300    O14 #14   -0.570    H4 #15     0.150    H11 #16    0.370
 H121 #17   0.000    H122 #18   0.000    H131 #19   0.000    H132 #20   0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 S1 #1      0.000    C2 #2      0.000    N3 #3      0.000    C4 #4      0.000
 C5 #5      0.000    N6 #6      0.000    O7 #7      0.000    O8 #8      0.000
 N9 #9      0.000    C10 #10    0.000    N11 #11    0.000    C12 #12    0.000
 C13 #13    0.000    O14 #14    0.000    H4 #15     0.000    H11 #16    0.000
 H121 #17   0.000    H122 #18   0.000    H131 #19   0.000    H132 #20   0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)    -49.57596
 
 Bond Stretching          1.13821
 Angle Bending           16.25658
 Out-of-Plane Bending    -0.68174
 Stretch-Bend            -1.59318
 Bond Torsion
     Rotatable Bonds      0.05243
     Ring Bonds           4.65013
     Total Torsion        4.70256
 Nonbonded
     vdW Repulsion       28.17630
     vdW Attraction     -16.54658
     Net vdW             11.62973
 Electrostatic          -81.02812
 
     RMS gradient =  3.03E-02 Kcal/A
 OPTIMOL>  # anal
 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      C2 #2         44   63     0      1.712    1.717   -0.005     0.006     3.589
 S1 #1      C5 #5         44   63     0      1.695    1.717   -0.022     0.134     3.589
 C2 #2      N3 #3         63   66     0      1.319    1.313    0.006     0.022     8.326
 C2 #2      N9 #9         63   10     0      1.377    1.369    0.008     0.030     6.137
 N3 #3      C4 #4         66   64     0      1.384    1.369    0.015     0.071     4.456
 C4 #4      C5 #5         64   63     0      1.373    1.377   -0.004     0.009     7.118
 C4 #4      H4 #15        64    5     0      1.084    1.080    0.004     0.007     5.506
 C5 #5      N6 #6         63   45     0      1.427    1.411    0.016     0.092     5.119
 N6 #6      O7 #7         45   32     0      1.237    1.233    0.004     0.009     9.420
 N6 #6      O8 #8         45   32     0      1.239    1.233    0.006     0.020     9.420
 N9 #9      C10 #10       10    3     0      1.400    1.369    0.031     0.376     5.829
 N9 #9      C13 #13       10    1     0      1.447    1.436    0.011     0.037     4.664
 C10 #10    N11 #11        3   10     0      1.395    1.369    0.026     0.265     5.829
 C10 #10    O14 #14        3    7     0      1.219    1.222   -0.003     0.011    12.950
 N11 #11    C12 #12       10    1     0      1.433    1.436   -0.003     0.002     4.664
 N11 #11    H11 #16       10   28     0      1.012    1.015   -0.003     0.003     6.663
 C12 #12    C13 #13        1    1     0      1.519    1.508    0.011     0.037     4.258
 C12 #12    H121 #17       1    5     0      1.092    1.093   -0.001     0.000     4.766
 C12 #12    H122 #18       1    5     0      1.095    1.093    0.002     0.001     4.766
 C13 #13    H131 #19       1    5     0      1.096    1.093    0.003     0.003     4.766
 C13 #13    H132 #20       1    5     0      1.094    1.093    0.001     0.001     4.766

      TOTAL BOND STRAIN ENERGY =     1.1382


 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   S1 #1      C5    63   44   63    0      89.546     88.495      1.051      0.047      1.962
 S1   C2 #2      N3    44   63   66    0     115.368    114.516      0.852      0.013      0.854
 S1   C2 #2      N9    44   63   10    0     122.007    115.732      6.275      0.918      1.112
 N3   C2 #2      N9    66   63   10    0     122.624    127.617     -4.993      0.555      0.981
 C2   N3 #3      C4    63   66   64    0     109.739    103.779      5.960      0.900      1.206
 N3   C4 #4      C5    66   64   63    0     114.522    111.621      2.901      0.188      1.038
 N3   C4 #4      H4    66   64    5    0     119.399    120.478     -1.079      0.018      0.699
 C5   C4 #4      H4    63   64    5    0     126.079    126.170     -0.091      0.000      0.501
 S1   C5 #5      C4    44   63   64    0     110.824    108.480      2.344      0.101      0.853
 S1   C5 #5      N6    44   63   45    0     122.231    114.633      7.598      1.348      1.125
 C4   C5 #5      N6    64   63   45    0     126.945    122.725      4.220      0.356      0.940
 C5   N6 #6      O7    63   45   32    0     118.442    116.765      1.677      0.081      1.335
 C5   N6 #6      O8    63   45   32    0     116.141    116.765     -0.624      0.011      1.335
 O7   N6 #6      O8    32   45   32    0     125.417    128.036     -2.619      0.225      1.467
 C2   N9 #9      C10   63   10    3    0     126.096    115.381     10.715      2.540      1.091
 C2   N9 #9      C13   63   10    1    0     123.511    122.185      1.326      0.036      0.949
 C10  N9 #9      C13    3   10    1    0     110.240    119.600     -9.360      1.680      0.821
 N9   C10 #10    N11   10    3   10    0     107.484    114.923     -7.439      2.057      1.612
 N9   C10 #10    O14   10    3    7    0     130.623    127.152      3.471      0.234      0.907
 N11  C10 #10    O14   10    3    7    0     121.888    127.152     -5.264      0.571      0.907
 C10  N11 #11    C12    3   10    1    0     110.678    119.600     -8.922      1.522      0.821
 C10  N11 #11    H11    3   10   28    0     118.406    120.277     -1.871      0.045      0.575
 C12  N11 #11    H11    1   10   28    0     125.760    120.066      5.694      0.377      0.552
 N11  C12 #12    C13   10    1    1    0     103.569    109.960     -6.391      0.982      1.050
 N11  C12 #12    H121  10    1    5    0     110.647    107.646      3.001      0.143      0.740
 N11  C12 #12    H122  10    1    5    0     107.837    107.646      0.191      0.001      0.740
 C13  C12 #12    H121   1    1    5    0     113.460    110.549      2.911      0.116      0.636
 C13  C12 #12    H122   1    1    5    0     111.428    110.549      0.879      0.011      0.636
 H121 C12 #12    H122   5    1    5    0     109.631    108.836      0.795      0.007      0.516
 N9   C13 #13    C12   10    1    1    0     103.901    109.960     -6.059      0.881      1.050
 N9   C13 #13    H131  10    1    5    0     108.257    107.646      0.611      0.006      0.740
 N9   C13 #13    H132  10    1    5    0     111.536    107.646      3.890      0.239      0.740
 C12  C13 #13    H131   1    1    5    0     111.147    110.549      0.598      0.005      0.636
 C12  C13 #13    H132   1    1    5    0     112.113    110.549      1.564      0.034      0.636
 H131 C13 #13    H132   5    1    5    0     109.715    108.836      0.879      0.009      0.516

     TOTAL ANGLE STRAIN ENERGY =    16.2566


 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   S1 #1      C5    63   44   63    0      89.546      1.051     -0.005     -0.008      0.591
 C5   S1 #1      C2    63   44   63    0      89.546      1.051     -0.022     -0.035      0.591
 S1   C2 #2      N3    44   63   66    0     115.368      0.852     -0.005     -0.006      0.542
 N3   C2 #2      S1    66   63   44    0     115.368      0.852      0.006      0.005      0.365
 S1   C2 #2      N9    44   63   10    0     122.007      6.275     -0.005     -0.038      0.500
 N9   C2 #2      S1    10   63   44    0     122.007      6.275      0.008      0.039      0.300
 N3   C2 #2      N9    66   63   10    0     122.624     -4.993      0.006     -0.023      0.300
 N9   C2 #2      N3    10   63   66    0     122.624     -4.993      0.008     -0.031      0.300
 C2   N3 #3      C4    63   66   64    0     109.739      5.960      0.006      0.020      0.213
 C4   N3 #3      C2    64   66   63    0     109.739      5.960      0.015     -0.039     -0.173
 N3   C4 #4      C5    66   64   63    0     114.522      2.901      0.015      0.009      0.078
 C5   C4 #4      N3    63   64   66    0     114.522      2.901     -0.004     -0.005      0.171
 N3   C4 #4      H4    66   64    5    0     119.399     -1.079      0.015     -0.019      0.452
 H4   C4 #4      N3     5   64   66    0     119.399     -1.079      0.004     -0.001      0.113
 C5   C4 #4      H4    63   64    5    0     126.079     -0.091     -0.004      0.000      0.345
 H4   C4 #4      C5     5   64   63    0     126.079     -0.091      0.004      0.000      0.086
 S1   C5 #5      C4    44   63   64    0     110.824      2.344     -0.022     -0.076      0.581
 C4   C5 #5      S1    64   63   44    0     110.824      2.344     -0.004     -0.010      0.426
 S1   C5 #5      N6    44   63   45    0     122.231      7.598     -0.022     -0.213      0.500
 N6   C5 #5      S1    45   63   44    0     122.231      7.598      0.016      0.092      0.300
 C4   C5 #5      N6    64   63   45    0     126.945      4.220     -0.004     -0.013      0.300
 N6   C5 #5      C4    45   63   64    0     126.945      4.220      0.016      0.051      0.300
 C5   N6 #6      O7    63   45   32    0     118.442      1.677      0.016      0.020      0.300
 O7   N6 #6      C5    32   45   63    0     118.442      1.677      0.004      0.005      0.300
 C5   N6 #6      O8    63   45   32    0     116.141     -0.624      0.016     -0.008      0.300
 O8   N6 #6      C5    32   45   63    0     116.141     -0.624      0.006     -0.003      0.300
 O7   N6 #6      O8    32   45   32    0     125.417     -2.619      0.004     -0.007      0.300
 O8   N6 #6      O7    32   45   32    0     125.417     -2.619      0.006     -0.011      0.300
 C2   N9 #9      C10   63   10    3    0     126.096     10.715      0.008      0.067      0.300
 C10  N9 #9      C2     3   10   63    0     126.096     10.715      0.031      0.249      0.300
 C2   N9 #9      C13   63   10    1    0     123.511      1.326      0.008      0.008      0.300
 C13  N9 #9      C2     1   10   63    0     123.511      1.326      0.011      0.011      0.300
 C10  N9 #9      C13    3   10    1    0     110.240     -9.360      0.031     -0.247      0.340
 C13  N9 #9      C10    1   10    3    0     110.240     -9.360      0.011      0.005     -0.021
 N9   C10 #10    N11   10    3   10    0     107.484     -7.439      0.031     -0.606      1.050
 N11  C10 #10    N9    10    3   10    0     107.484     -7.439      0.026     -0.506      1.050
 N9   C10 #10    O14   10    3    7    0     130.623      3.471      0.031      0.095      0.353
 O14  C10 #10    N9     7    3   10    0     130.623      3.471     -0.003     -0.023      0.771
 N11  C10 #10    O14   10    3    7    0     121.888     -5.264      0.026     -0.120      0.353
 O14  C10 #10    N11    7    3   10    0     121.888     -5.264     -0.003      0.035      0.771
 C10  N11 #11    C12    3   10    1    0     110.678     -8.922      0.026     -0.197      0.340
 C12  N11 #11    C10    1   10    3    0     110.678     -8.922     -0.003     -0.001     -0.021
 C10  N11 #11    H11    3   10   28    0     118.406     -1.871      0.026     -0.017      0.137
 H11  N11 #11    C10   28   10    3    0     118.406     -1.871     -0.003      0.001      0.066
 C12  N11 #11    H11    1   10   28    0     125.760      5.694     -0.003     -0.006      0.155
 H11  N11 #11    C12   28   10    1    0     125.760      5.694     -0.003      0.002     -0.051
 N11  C12 #12    C13   10    1    1    0     103.569     -6.391     -0.003      0.014      0.338
 C13  C12 #12    N11    1    1   10    0     103.569     -6.391      0.011     -0.033      0.187
 N11  C12 #12    H121  10    1    5    0     110.647      3.001     -0.003     -0.005      0.261
 H121 C12 #12    N11    5    1   10    0     110.647      3.001     -0.001      0.000      0.043
 N11  C12 #12    H122  10    1    5    0     107.837      0.191     -0.003      0.000      0.261
 H122 C12 #12    N11    5    1   10    0     107.837      0.191      0.002      0.000      0.043
 C13  C12 #12    H121   1    1    5    0     113.460      2.911      0.011      0.018      0.227
 H121 C12 #12    C13    5    1    1    0     113.460      2.911     -0.001      0.000      0.070
 C13  C12 #12    H122   1    1    5    0     111.428      0.879      0.011      0.006      0.227
 H122 C12 #12    C13    5    1    1    0     111.428      0.879      0.002      0.000      0.070
 H121 C12 #12    H122   5    1    5    0     109.631      0.795     -0.001      0.000      0.115
 H122 C12 #12    H121   5    1    5    0     109.631      0.795      0.002      0.000      0.115
 N9   C13 #13    C12   10    1    1    0     103.901     -6.059      0.011     -0.055      0.338
 C12  C13 #13    N9     1    1   10    0     103.901     -6.059      0.011     -0.032      0.187
 N9   C13 #13    H131  10    1    5    0     108.257      0.611      0.011      0.004      0.261
 H131 C13 #13    N9     5    1   10    0     108.257      0.611      0.003      0.000      0.043
 N9   C13 #13    H132  10    1    5    0     111.536      3.890      0.011      0.027      0.261
 H132 C13 #13    N9     5    1   10    0     111.536      3.890      0.001      0.001      0.043
 C12  C13 #13    H131   1    1    5    0     111.147      0.598      0.011      0.004      0.227
 H131 C13 #13    C12    5    1    1    0     111.147      0.598      0.003      0.000      0.070
 C12  C13 #13    H132   1    1    5    0     112.113      1.564      0.011      0.010      0.227
 H132 C13 #13    C12    5    1    1    0     112.113      1.564      0.001      0.000      0.070
 H131 C13 #13    H132   5    1    5    0     109.715      0.879      0.003      0.001      0.115
 H132 C13 #13    H131   5    1    5    0     109.715      0.879      0.001      0.000      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =    -1.5932


 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
 --------------------------------------------------------------------------------
 S1   C2   N3   N9 #9         44 63 66 10         0.414       0.000      0.050
 S1   C2   N9   N3 #3         44 63 10 66        -0.441       0.000      0.050
 N3   C2   N9   S1 #1         66 63 10 44         0.444       0.000      0.050
 N3   C4   C5   H4 #15        66 64 63  5         0.000       0.000      0.043
 N3   C4   H4   C5 #5         66 64  5 63         0.000       0.000      0.043
 C5   C4   H4   N3 #3         63 64  5 66         0.000       0.000      0.043
 S1   C5   C4   N6 #6         44 63 64 45         0.000       0.000      0.050
 S1   C5   N6   C4 #4         44 63 45 64         0.058       0.000      0.050
 C4   C5   N6   S1 #1         64 63 45 44        -0.061       0.000      0.050
 C5   N6   O7   O8 #8         63 45 32 32         0.057       0.000      0.150
 C5   N6   O8   O7 #7         63 45 32 32         0.000       0.000      0.150
 O7   N6   O8   C5 #5         32 45 32 63         0.062       0.000      0.150
 C2   N9   C10  C13 #13       63 10  3  1         4.114      -0.007     -0.020
 C2   N9   C13  C10 #10       63 10  1  3        -3.986      -0.007     -0.020
 C10  N9   C13  C2 #2          3 10  1 63         3.542      -0.006     -0.020
 N9   C10  N11  O14 #14       10  3 10  7         0.648       0.001      0.113
 N9   C10  O14  N11 #11       10  3  7 10        -0.814       0.002      0.113
 N11  C10  O14  N9 #9         10  3  7 10         0.727       0.001      0.113
 C10  N11  C12  H11 #16        3 10  1 28        20.875      -0.191     -0.020
 C10  N11  H11  C12 #12        3 10 28  1       -22.272      -0.217     -0.020
 C12  N11  H11  C10 #10        1 10 28  3        24.257      -0.258     -0.020

     TOTAL OUT-OF-PLANE STRAIN ENERGY =    -0.6817


 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   C2 #2      N3 #3      C4       44  63  66  64     0       0.355     0.000   0.000   7.000   0.000
 S1   C2 #2      N9 #9      C10      44  63  10   3     0      -3.727     0.025   0.000   6.000   0.000
 S1   C2 #2      N9 #9      C13      44  63  10   1     0    -178.791     0.003   0.000   6.000   0.000
 S1   C5 #5      C4 #4      N3       44  63  64  66     0       0.013     0.000   0.000   7.000   0.000
 S1   C5 #5      C4 #4      H4       44  63  64   5     0     179.954     0.000   0.000   7.000   0.000
 S1   C5 #5      N6 #6      O7       44  63  45  32     0      -0.290     0.000   0.000   1.800   0.000
 S1   C5 #5      N6 #6      O8       44  63  45  32     0     179.773     0.000   0.000   1.800   0.000
 C2   S1 #1      C5 #5      C4       63  44  63  64     0       0.152     0.000   0.000   7.000   0.000
 C2   S1 #1      C5 #5      N6       63  44  63  45     0    -179.910     0.000   0.000   7.000   0.000
 C2   N3 #3      C4 #4      C5       63  66  64  63     0      -0.232     0.000   0.000   7.000   0.000
 C2   N3 #3      C4 #4      H4       63  66  64   5     0     179.822     0.000   0.000   7.000   0.000
 C2   N9 #9      C10 #10    N11      63  10   3  10     0    -178.200     0.006   0.000   6.000   0.000
 C2   N9 #9      C10 #10    O14      63  10   3   7     0       2.653     0.013   0.000   6.000   0.000
 C2   N9 #9      C13 #13    C12      63  10   1   1     0    -170.244     0.019   0.000   0.000   0.300
 C2   N9 #9      C13 #13    H131     63  10   1   5     0      71.527     0.026   0.000   0.000   0.300
 C2   N9 #9      C13 #13    H132     63  10   1   5     0     -49.276     0.023   0.000   0.000   0.300
 N3   C2 #2      S1 #1      C5       66  63  44  63     0      -0.303     0.000   0.000   7.000   0.000
 N3   C2 #2      N9 #9      C10      66  63  10   3     0     176.797     0.019   0.000   6.000   0.000
 N3   C2 #2      N9 #9      C13      66  63  10   1     0       1.733     0.005   0.000   6.000   0.000
 N3   C4 #4      C5 #5      N6       66  64  63  45     0    -179.922     0.000   0.000   7.000   0.000
 C4   N3 #3      C2 #2      N9       64  66  63  10     0     179.864     0.000   0.000   7.000   0.000
 C4   C5 #5      N6 #6      O7       64  63  45  32     0     179.638     0.000   0.000   1.800   0.000
 C4   C5 #5      N6 #6      O8       64  63  45  32     0      -0.299     0.000   0.000   1.800   0.000
 C5   S1 #1      C2 #2      N9       63  44  63  10     0    -179.815     0.000   0.000   7.000   0.000
 N6   C5 #5      C4 #4      H4       45  63  64   5     0       0.019     0.000   0.000   7.000   0.000
 N9   C10 #10    N11 #11    C12      10   3  10   1     5     -11.071     0.221   0.000   6.000   0.000
 N9   C10 #10    N11 #11    H11      10   3  10  28     0    -167.174     0.312   0.000   3.495   1.291
 N9   C13 #13    C12 #12    N11      10   1   1  10     5     -19.541     1.245   0.200  -0.800   1.500
 N9   C13 #13    C12 #12    H121     10   1   1   5     0    -139.552     0.325   0.000   0.000   0.427
 N9   C13 #13    C12 #12    H122     10   1   1   5     0      96.132     0.281   0.000   0.000   0.427
 C10  N9 #9      C13 #13    C12       3  10   1   1     5      14.005     0.000   0.000   0.000   0.000
 C10  N9 #9      C13 #13    H131      3  10   1   5     0    -104.224     0.507  -2.099   1.363   0.021
 C10  N9 #9      C13 #13    H132      3  10   1   5     0     134.974     0.392  -2.099   1.363   0.021
 C10  N11 #11    C12 #12    C13       3  10   1   1     5      19.230     0.000   0.000   0.000   0.000
 C10  N11 #11    C12 #12    H121      3  10   1   5     0     141.140     0.319  -2.099   1.363   0.021
 C10  N11 #11    C12 #12    H122      3  10   1   5     0     -98.965     0.459  -2.099   1.363   0.021
 N11  C10 #10    N9 #9      C13      10   3  10   1     5      -2.585     0.012   0.000   6.000   0.000
 N11  C12 #12    C13 #13    H131     10   1   1   5     0      96.676     0.287   0.000   0.000   0.427
 N11  C12 #12    C13 #13    H132     10   1   1   5     0    -140.121     0.319   0.000   0.000   0.427
 C12  N11 #11    C10 #10    O14       1  10   3   7     0     168.166     0.248  -0.319   6.294  -0.147
 C13  N9 #9      C10 #10    O14       1  10   3   7     0     178.269     0.005  -0.319   6.294  -0.147
 C13  C12 #12    N11 #11    H11       1   1  10  28     0     173.183     0.007   0.552  -0.380   0.326
 O14  C10 #10    N11 #11    H11       7   3  10  28     0      12.064     1.226   1.435   4.975  -0.454
 H11  N11 #11    C12 #12    H121     28  10   1   5     0     -64.907    -0.434  -0.616   0.000   0.274
 H11  N11 #11    C12 #12    H122     28  10   1   5     0      54.988    -0.480  -0.616   0.000   0.274
 H121 C12 #12    C13 #13    H131      5   1   1   5     0     -23.335     0.266   0.284  -1.386   0.314
 H121 C12 #12    C13 #13    H132      5   1   1   5     0      99.868    -0.993   0.284  -1.386   0.314
 H122 C12 #12    C13 #13    H131      5   1   1   5     0    -147.651    -0.199   0.284  -1.386   0.314
 H122 C12 #12    C13 #13    H132      5   1   1   5     0     -24.448     0.236   0.284  -1.386   0.314

   TOTAL TORSION STRAIN ENERGY =     4.7026


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

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
   -69.346    11.630    28.176   -16.547   -81.028     0.052

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 N6 #6      C2 #2       3.806   -0.046    0.184   -0.230   27.411  4.115  0.069 
 N6 #6      N3 #3       3.692   -0.063    0.116   -0.180  -36.124  3.850  0.068 
 O7 #7      S1 #1       2.940    3.018    4.998   -1.980    3.465  4.075  0.120 
 O7 #7      C2 #2       4.399   -0.048    0.016   -0.064  -17.159  3.955  0.064 
 O7 #7      C4 #4       3.584   -0.024    0.220   -0.245   -2.751  3.955  0.064 
 O8 #8      S1 #1       3.841   -0.100    0.253   -0.353    2.663  4.075  0.120 
 O8 #8      N3 #3       4.161   -0.047    0.012   -0.059   23.179  3.620  0.074 
 O8 #8      C4 #4       2.798    2.028    3.231   -1.204   -3.511  3.955  0.064 
 N9 #9      C4 #4       3.530    0.041    0.376   -0.335   -2.278  4.055  0.068 
 N9 #9      C5 #5       3.754   -0.046    0.179   -0.225   -3.332  4.055  0.068 
 C10 #10    S1 #1       3.127    2.201    3.943   -1.741   -4.327  4.198  0.129 
 C10 #10    N3 #3       3.676   -0.063    0.110   -0.172  -26.075  3.823  0.067 
 C10 #10    C4 #4       4.680   -0.044    0.012   -0.056    3.739  4.095  0.067 
 C10 #10    C5 #5       4.578   -0.049    0.016   -0.064    5.941  4.095  0.067 
 N11 #11    S1 #1       4.498   -0.109    0.048   -0.156    4.265  4.162  0.130 
 N11 #11    C2 #2       3.590    0.008    0.308   -0.300  -22.086  4.055  0.068 
 C12 #12    S1 #1       4.996   -0.067    0.012   -0.079   -1.580  4.180  0.128 
 C12 #12    C2 #2       3.667   -0.017    0.248   -0.265    8.890  4.075  0.067 
 C12 #12    N3 #3       4.325   -0.045    0.012   -0.057  -12.878  3.795  0.067 
 C13 #13    S1 #1       4.071   -0.125    0.179   -0.305   -1.451  4.180  0.128 
 C13 #13    N3 #3       2.889    0.858    1.647   -0.789  -14.376  3.795  0.067 
 C13 #13    C4 #4       4.256   -0.062    0.038   -0.100    1.787  4.075  0.067 
 O14 #14    S1 #1       2.961    2.349    4.029   -1.681    5.029  4.040  0.113 
 O14 #14    C2 #2       3.011    0.674    1.342   -0.668  -20.504  3.916  0.061 
 O14 #14    C12 #12     3.473   -0.046    0.173   -0.218  -12.093  3.747  0.067 
 O14 #14    C13 #13     3.530   -0.055    0.141   -0.196  -11.899  3.747  0.067 
 H4 #15     S1 #1       3.590   -0.022    0.138   -0.160   -0.821  3.929  0.044 
 H4 #15     C2 #2       3.219    0.040    0.183   -0.143    5.053  3.793  0.025 
 H4 #15     N6 #6       2.881    0.222    0.487   -0.265   12.235  3.667  0.028 
 H4 #15     O8 #8       2.684    0.219    0.520   -0.301   -9.475  3.368  0.034 
 H11 #16    C13 #13     3.307   -0.033    0.029   -0.062    8.238  3.276  0.033 
 H11 #16    O14 #14     2.532   -0.018    0.012   -0.030  -20.340  2.443  0.019 
 H121 #17   N9 #9       3.227   -0.011    0.102   -0.113    0.000  3.563  0.030 
 H121 #17   C10 #10     3.189    0.010    0.138   -0.128    0.000  3.633  0.027 
 H121 #17   H11 #16     2.611   -0.016    0.049   -0.065    0.000  2.792  0.021 
 H122 #18   N9 #9       2.908    0.123    0.345   -0.223    0.000  3.563  0.030 
 H122 #18   C10 #10     2.886    0.185    0.429   -0.245    0.000  3.633  0.027 
 H122 #18   H11 #16     2.520   -0.007    0.076   -0.082    0.000  2.792  0.021 
 H131 #19   C2 #2       2.855    0.366    0.675   -0.310    0.000  3.793  0.025 
 H131 #19   N3 #3       3.035   -0.009    0.123   -0.132    0.000  3.368  0.034 
 H131 #19   C10 #10     2.941    0.132    0.348   -0.216    0.000  3.633  0.027 
 H131 #19   N11 #11     2.895    0.133    0.362   -0.229    0.000  3.563  0.030 
 H131 #19   H121 #17    2.385    0.120    0.299   -0.179    0.000  2.970  0.022 
 H131 #19   H122 #18    3.033   -0.021    0.016   -0.038    0.000  2.970  0.022 
 H132 #20   C2 #2       2.763    0.551    0.933   -0.381    0.000  3.793  0.025 
 H132 #20   N3 #3       2.777    0.112    0.348   -0.235    0.000  3.368  0.034 
 H132 #20   C10 #10     3.177    0.013    0.144   -0.131    0.000  3.633  0.027 
 H132 #20   N11 #11     3.206   -0.007    0.111   -0.118    0.000  3.563  0.030 
 H132 #20   H121 #17    2.825   -0.019    0.041   -0.060    0.000  2.970  0.022 
 H132 #20   H122 #18    2.370    0.133    0.320   -0.186    0.000  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


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

 New Subject Molecule:
                                                                       9832115511

 
 
 New Structure Name/Conformational Index: COBKIN01

 RING  1 HAS   1 SUBRINGS
  SUBRING           1 IS A 3-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>  # ty

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

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 O1 #1       OR     O2 #2       O=CN   O3 #3       OC=O   O4 #4       O=CO
 N1 #5       NR     N2 #6       NC=O   C1 #7       CR3R   C2 #8       CR3R
 C3 #9       C=ON   C4 #10      COO    C5 #11      CR     C6 #12      CR  
 C7 #13      CR     H1 #14      HNCO   H2 #15      HNCO   H3 #16      HC  
 H4 #17      HC     H5 #18      HC     H6 #19      HC     H7 #20      HC  
 H8 #21      HC     H9 #22      HC     H10 #23     HC     H11 #24     HC  
 H12 #25     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 O1 #1     -0.180    O2 #2     -0.570    O3 #3     -0.430    O4 #4     -0.570
 N1 #5     -0.416    N2 #6     -0.800    C1 #7      0.158    C2 #8     -0.042
 C3 #9      0.630    C4 #10     0.720    C5 #11     0.280    C6 #12     0.000
 C7 #13     0.280    H1 #14     0.370    H2 #15     0.370    H3 #16     0.100
 H4 #17     0.100    H5 #18     0.000    H6 #19     0.000    H7 #20     0.000
 H8 #21     0.000    H9 #22     0.000    H10 #23    0.000    H11 #24    0.000
 H12 #25    0.000
 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
 N1 #5      0.000    N2 #6      0.000    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    H1 #14     0.000    H2 #15     0.000    H3 #16     0.000
 H4 #17     0.000    H5 #18     0.000    H6 #19     0.000    H7 #20     0.000
 H8 #21     0.000    H9 #22     0.000    H10 #23    0.000    H11 #24    0.000
 H12 #25    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)      9.80521
 
 Bond Stretching          1.21077
 Angle Bending            4.80035
 Out-of-Plane Bending    -0.38826
 Stretch-Bend             0.33289
 Bond Torsion
     Rotatable Bonds      0.63506
     Ring Bonds           3.96228
     Total Torsion        4.59734
 Nonbonded
     vdW Repulsion       30.81201
     vdW Attraction     -19.69430
     Net vdW             11.11771
 Electrostatic          -11.86558
 
     RMS gradient =  2.01E-02 Kcal/A
 OPTIMOL>  # anal
 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      N1 #5          6    8     0      1.459    1.450    0.009     0.030     5.059
 O1 #1      C7 #13         6    1     0      1.423    1.418    0.005     0.008     5.047
 O2 #2      C3 #9          7    3     0      1.225    1.222    0.003     0.006    12.950
 O3 #3      C4 #10         6    3     0      1.365    1.355    0.010     0.039     5.801
 O3 #3      C5 #11         6    1     0      1.434    1.418    0.016     0.085     5.047
 O4 #4      C4 #10         7    3     0      1.225    1.222    0.003     0.008    12.950
 N1 #5      C1 #7          8   22     0      1.500    1.457    0.043     0.510     4.223
 N1 #5      C2 #8          8   22     0      1.454    1.457   -0.003     0.003     4.223
 N2 #6      C3 #9         10    3     0      1.369    1.369    0.000     0.000     5.829
 N2 #6      H1 #14        10   28     0      1.013    1.015   -0.002     0.003     6.663
 N2 #6      H2 #15        10   28     0      1.010    1.015   -0.005     0.011     6.663
 C1 #7      C2 #8         22   22     0      1.520    1.499    0.021     0.117     3.969
 C1 #7      C3 #9         22    3     0      1.491    1.465    0.026     0.207     4.593
 C1 #7      C4 #10        22    3     0      1.487    1.465    0.022     0.147     4.593
 C2 #8      H3 #16        22    5     0      1.084    1.082    0.002     0.002     5.191
 C2 #8      H4 #17        22    5     0      1.083    1.082    0.001     0.000     5.191
 C5 #11     C6 #12         1    1     0      1.517    1.508    0.009     0.026     4.258
 C5 #11     H8 #21         1    5     0      1.096    1.093    0.003     0.003     4.766
 C5 #11     H9 #22         1    5     0      1.095    1.093    0.002     0.001     4.766
 C6 #12     H10 #23        1    5     0      1.095    1.093    0.002     0.001     4.766
 C6 #12     H11 #24        1    5     0      1.094    1.093    0.001     0.000     4.766
 C6 #12     H12 #25        1    5     0      1.095    1.093    0.002     0.001     4.766
 C7 #13     H5 #18         1    5     0      1.095    1.093    0.002     0.001     4.766
 C7 #13     H6 #19         1    5     0      1.095    1.093    0.002     0.001     4.766
 C7 #13     H7 #20         1    5     0      1.093    1.093    0.000     0.000     4.766

      TOTAL BOND STRAIN ENERGY =     1.2108


 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
 -------------------------------------------------------------------------------------------------
 N1   O1 #1      C7     8    6    1    0     108.075    105.422      2.653      0.247      1.629
 C4   O3 #3      C5     3    6    1    0     115.539    108.055      7.484      1.074      0.923
 O1   N1 #5      C1     6    8   22    0     110.310    107.100      3.210      0.322      1.456
 O1   N1 #5      C2     6    8   22    0     107.503    107.100      0.403      0.005      1.456
 C1   N1 #5      C2    22    8   22    3      61.907     57.087      4.820      0.103      0.209
 C3   N2 #6      H1     3   10   28    0     119.255    120.277     -1.022      0.013      0.575
 C3   N2 #6      H2     3   10   28    0     117.974    120.277     -2.303      0.068      0.575
 H1   N2 #6      H2    28   10   28    0     119.514    115.630      3.884      0.140      0.435
 N1   C1 #7      C2     8   22   22    3      57.564     61.507     -3.943      0.062      0.176
 N1   C1 #7      C3     8   22    3    0     114.398    112.261      2.137      0.106      1.072
 N1   C1 #7      C4     8   22    3    0     117.238    112.261      4.977      0.562      1.072
 C2   C1 #7      C3    22   22    3    0     116.968    119.252     -2.284      0.100      0.861
 C2   C1 #7      C4    22   22    3    0     118.551    119.252     -0.701      0.009      0.861
 C3   C1 #7      C4     3   22    3    0     117.985    122.977     -4.992      0.463      0.819
 N1   C2 #8      C1     8   22   22    3      60.529     61.507     -0.978      0.004      0.176
 N1   C2 #8      H3     8   22    5    0     118.177    115.758      2.419      0.078      0.621
 N1   C2 #8      H4     8   22    5    0     116.308    115.758      0.550      0.004      0.621
 C1   C2 #8      H3    22   22    5    0     118.613    117.875      0.738      0.007      0.583
 C1   C2 #8      H4    22   22    5    0     118.171    117.875      0.296      0.001      0.583
 H3   C2 #8      H4     5   22    5    0     114.558    114.938     -0.380      0.001      0.242
 O2   C3 #9      N2     7    3   10    0     121.661    127.152     -5.491      0.622      0.907
 O2   C3 #9      C1     7    3   22    0     121.641    121.851     -0.210      0.001      1.093
 N2   C3 #9      C1    10    3   22    0     116.691    113.651      3.040      0.213      1.076
 O3   C4 #10     O4     6    3    7    0     125.614    124.425      1.189      0.036      1.155
 O3   C4 #10     C1     6    3   22    0     111.746    110.826      0.920      0.024      1.276
 O4   C4 #10     C1     7    3   22    0     122.631    121.851      0.780      0.014      1.093
 O3   C5 #11     C6     6    1    1    0     110.024    108.133      1.891      0.077      0.992
 O3   C5 #11     H8     6    1    5    0     111.447    108.577      2.870      0.138      0.781
 O3   C5 #11     H9     6    1    5    0     107.007    108.577     -1.570      0.043      0.781
 C6   C5 #11     H8     1    1    5    0     111.528    110.549      0.979      0.013      0.636
 C6   C5 #11     H9     1    1    5    0     109.623    110.549     -0.926      0.012      0.636
 H8   C5 #11     H9     5    1    5    0     107.053    108.836     -1.783      0.036      0.516
 C5   C6 #12     H10    1    1    5    0     110.544    110.549     -0.005      0.000      0.636
 C5   C6 #12     H11    1    1    5    0     110.785    110.549      0.236      0.001      0.636
 C5   C6 #12     H12    1    1    5    0     111.042    110.549      0.493      0.003      0.636
 H10  C6 #12     H11    5    1    5    0     108.855    108.836      0.019      0.000      0.516
 H10  C6 #12     H12    5    1    5    0     106.866    108.836     -1.970      0.045      0.516
 H11  C6 #12     H12    5    1    5    0     108.633    108.836     -0.203      0.000      0.516
 O1   C7 #13     H5     6    1    5    0     110.477    108.577      1.900      0.061      0.781
 O1   C7 #13     H6     6    1    5    0     110.527    108.577      1.950      0.064      0.781
 O1   C7 #13     H7     6    1    5    0     108.265    108.577     -0.312      0.002      0.781
 H5   C7 #13     H6     5    1    5    0     110.332    108.836      1.496      0.025      0.516
 H5   C7 #13     H7     5    1    5    0     108.546    108.836     -0.290      0.001      0.516
 H6   C7 #13     H7     5    1    5    0     108.624    108.836     -0.212      0.001      0.516

     TOTAL ANGLE STRAIN ENERGY =     4.8004


 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
 -------------------------------------------------------------------------------------------------
 N1   O1 #1      C7     8    6    1    0     108.075      2.653      0.009      0.018      0.300
 C7   O1 #1      N1     1    6    8    0     108.075      2.653      0.005      0.010      0.300
 C4   O3 #3      C5     3    6    1    0     115.539      7.484      0.010      0.046      0.252
 C5   O3 #3      C4     1    6    3    0     115.539      7.484      0.016     -0.045     -0.153
 O1   N1 #5      C1     6    8   22    0     110.310      3.210      0.009      0.022      0.300
 C1   N1 #5      O1    22    8    6    0     110.310      3.210      0.043      0.103      0.300
 O1   N1 #5      C2     6    8   22    0     107.503      0.403      0.009      0.003      0.300
 C2   N1 #5      O1    22    8    6    0     107.503      0.403     -0.003     -0.001      0.300
 C1   N1 #5      C2    22    8   22    5      61.907      4.820      0.043      0.155      0.300
 C2   N1 #5      C1    22    8   22    5      61.907      4.820     -0.003     -0.011      0.300
 C3   N2 #6      H1     3   10   28    0     119.255     -1.022      0.000      0.000      0.137
 H1   N2 #6      C3    28   10    3    0     119.255     -1.022     -0.002      0.000      0.066
 C3   N2 #6      H2     3   10   28    0     117.974     -2.303      0.000      0.000      0.137
 H2   N2 #6      C3    28   10    3    0     117.974     -2.303     -0.005      0.002      0.066
 H1   N2 #6      H2    28   10   28    0     119.514      3.884     -0.002     -0.002      0.081
 H2   N2 #6      H1    28   10   28    0     119.514      3.884     -0.005     -0.004      0.081
 N1   C1 #7      C2     8   22   22    5      57.564     -3.943      0.043     -0.127      0.300
 C2   C1 #7      N1    22   22    8    5      57.564     -3.943      0.021     -0.061      0.300
 N1   C1 #7      C3     8   22    3    0     114.398      2.137      0.043      0.069      0.300
 C3   C1 #7      N1     3   22    8    0     114.398      2.137      0.026      0.041      0.300
 N1   C1 #7      C4     8   22    3    0     117.238      4.977      0.043      0.160      0.300
 C4   C1 #7      N1     3   22    8    0     117.238      4.977      0.022      0.081      0.300
 C2   C1 #7      C3    22   22    3    0     116.968     -2.284      0.021     -0.036      0.300
 C3   C1 #7      C2     3   22   22    0     116.968     -2.284      0.026     -0.044      0.300
 C2   C1 #7      C4    22   22    3    0     118.551     -0.701      0.021     -0.011      0.300
 C4   C1 #7      C2     3   22   22    0     118.551     -0.701      0.022     -0.011      0.300
 C3   C1 #7      C4     3   22    3    0     117.985     -4.992      0.026     -0.097      0.300
 C4   C1 #7      C3     3   22    3    0     117.985     -4.992      0.022     -0.081      0.300
 N1   C2 #8      C1     8   22   22    5      60.529     -0.978     -0.003      0.002      0.300
 C1   C2 #8      N1    22   22    8    5      60.529     -0.978      0.021     -0.015      0.300
 N1   C2 #8      H3     8   22    5    0     118.177      2.419     -0.003     -0.006      0.300
 H3   C2 #8      N1     5   22    8    0     118.177      2.419      0.002      0.001      0.100
 N1   C2 #8      H4     8   22    5    0     116.308      0.550     -0.003     -0.001      0.300
 H4   C2 #8      N1     5   22    8    0     116.308      0.550      0.001      0.000      0.100
 C1   C2 #8      H3    22   22    5    0     118.613      0.738      0.021      0.004      0.108
 H3   C2 #8      C1     5   22   22    0     118.613      0.738      0.002      0.001      0.181
 C1   C2 #8      H4    22   22    5    0     118.171      0.296      0.021      0.002      0.108
 H4   C2 #8      C1     5   22   22    0     118.171      0.296      0.001      0.000      0.181
 H3   C2 #8      H4     5   22    5    0     114.558     -0.380      0.002     -0.001      0.254
 H4   C2 #8      H3     5   22    5    0     114.558     -0.380      0.001      0.000      0.254
 O2   C3 #9      N2     7    3   10    0     121.661     -5.491      0.003     -0.027      0.771
 N2   C3 #9      O2    10    3    7    0     121.661     -5.491      0.000      0.002      0.353
 O2   C3 #9      C1     7    3   22    0     121.641     -0.210      0.003      0.000      0.300
 C1   C3 #9      O2    22    3    7    0     121.641     -0.210      0.026     -0.004      0.300
 N2   C3 #9      C1    10    3   22    0     116.691      3.040      0.000     -0.001      0.300
 C1   C3 #9      N2    22    3   10    0     116.691      3.040      0.026      0.059      0.300
 O3   C4 #10     O4     6    3    7    0     125.614      1.189      0.010      0.014      0.494
 O4   C4 #10     O3     7    3    6    0     125.614      1.189      0.003      0.005      0.578
 O3   C4 #10     C1     6    3   22    0     111.746      0.920      0.010      0.007      0.300
 C1   C4 #10     O3    22    3    6    0     111.746      0.920      0.022      0.015      0.300
 O4   C4 #10     C1     7    3   22    0     122.631      0.780      0.003      0.002      0.300
 C1   C4 #10     O4    22    3    7    0     122.631      0.780      0.022      0.013      0.300
 O3   C5 #11     C6     6    1    1    0     110.024      1.891      0.016      0.031      0.417
 C6   C5 #11     O3     1    1    6    0     110.024      1.891      0.009      0.008      0.173
 O3   C5 #11     H8     6    1    5    0     111.447      2.870      0.016      0.049      0.436
 H8   C5 #11     O3     5    1    6    0     111.447      2.870      0.003      0.000      0.013
 O3   C5 #11     H9     6    1    5    0     107.007     -1.570      0.016     -0.027      0.436
 H9   C5 #11     O3     5    1    6    0     107.007     -1.570      0.002      0.000      0.013
 C6   C5 #11     H8     1    1    5    0     111.528      0.979      0.009      0.005      0.227
 H8   C5 #11     C6     5    1    1    0     111.528      0.979      0.003      0.001      0.070
 C6   C5 #11     H9     1    1    5    0     109.623     -0.926      0.009     -0.005      0.227
 H9   C5 #11     C6     5    1    1    0     109.623     -0.926      0.002      0.000      0.070
 H8   C5 #11     H9     5    1    5    0     107.053     -1.783      0.003     -0.002      0.115
 H9   C5 #11     H8     5    1    5    0     107.053     -1.783      0.002     -0.001      0.115
 C5   C6 #12     H10    1    1    5    0     110.544     -0.005      0.009      0.000      0.227
 H10  C6 #12     C5     5    1    1    0     110.544     -0.005      0.002      0.000      0.070
 C5   C6 #12     H11    1    1    5    0     110.785      0.236      0.009      0.001      0.227
 H11  C6 #12     C5     5    1    1    0     110.785      0.236      0.001      0.000      0.070
 C5   C6 #12     H12    1    1    5    0     111.042      0.493      0.009      0.003      0.227
 H12  C6 #12     C5     5    1    1    0     111.042      0.493      0.002      0.000      0.070
 H10  C6 #12     H11    5    1    5    0     108.855      0.019      0.002      0.000      0.115
 H11  C6 #12     H10    5    1    5    0     108.855      0.019      0.001      0.000      0.115
 H10  C6 #12     H12    5    1    5    0     106.866     -1.970      0.002     -0.001      0.115
 H12  C6 #12     H10    5    1    5    0     106.866     -1.970      0.002     -0.001      0.115
 H11  C6 #12     H12    5    1    5    0     108.633     -0.203      0.001      0.000      0.115
 H12  C6 #12     H11    5    1    5    0     108.633     -0.203      0.002      0.000      0.115
 O1   C7 #13     H5     6    1    5    0     110.477      1.900      0.005      0.010      0.436
 H5   C7 #13     O1     5    1    6    0     110.477      1.900      0.002      0.000      0.013
 O1   C7 #13     H6     6    1    5    0     110.527      1.950      0.005      0.010      0.436
 H6   C7 #13     O1     5    1    6    0     110.527      1.950      0.002      0.000      0.013
 O1   C7 #13     H7     6    1    5    0     108.265     -0.312      0.005     -0.002      0.436
 H7   C7 #13     O1     5    1    6    0     108.265     -0.312      0.000      0.000      0.013
 H5   C7 #13     H6     5    1    5    0     110.332      1.496      0.002      0.001      0.115
 H6   C7 #13     H5     5    1    5    0     110.332      1.496      0.002      0.001      0.115
 H5   C7 #13     H7     5    1    5    0     108.546     -0.290      0.002      0.000      0.115
 H7   C7 #13     H5     5    1    5    0     108.546     -0.290      0.000      0.000      0.115
 H6   C7 #13     H7     5    1    5    0     108.624     -0.212      0.002      0.000      0.115
 H7   C7 #13     H6     5    1    5    0     108.624     -0.212      0.000      0.000      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.3329


 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   N1   C1   C2 #8          6  8 22 22       -60.453       0.000      0.000
 O1   N1   C2   C1 #7          6  8 22 22        58.812       0.000      0.000
 C1   N1   C2   O1 #1         22  8 22  6       -67.641       0.000      0.000
 C3   N2   H1   H2 #15         3 10 28 28        17.988      -0.135     -0.019
 C3   N2   H2   H1 #14         3 10 28 28       -17.763      -0.131     -0.019
 H1   N2   H2   C3 #9         28 10 28  3        18.035      -0.135     -0.019
 O2   C3   N2   C1 #7          7  3 10 22        -0.860       0.002      0.130
 O2   C3   C1   N2 #6          7  3 22 10         0.860       0.002      0.130
 N2   C3   C1   O2 #2         10  3 22  7        -0.819       0.002      0.130
 O3   C4   O4   C1 #7          6  3  7 22        -0.974       0.003      0.130
 O3   C4   C1   O4 #4          6  3 22  7         0.852       0.002      0.130
 O4   C4   C1   O3 #3          7  3 22  6        -0.940       0.003      0.130

     TOTAL OUT-OF-PLANE STRAIN ENERGY =    -0.3883


 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   N1 #5      C1 #7      C2        6   8  22  22     0      99.553     0.220   0.000   0.000   0.297
 O1   N1 #5      C1 #7      C3        6   8  22   3     0    -152.883     0.126   0.000   0.000   0.297
 O1   N1 #5      C1 #7      C4        6   8  22   3     0      -8.493     0.283   0.000   0.000   0.297
 O1   N1 #5      C2 #8      C1        6   8  22  22     0    -104.136     0.249   0.000   0.000   0.297
 O1   N1 #5      C2 #8      H3        6   8  22   5     0       4.606     0.293   0.000   0.000   0.297
 O1   N1 #5      C2 #8      H4        6   8  22   5     0     146.867     0.173   0.000   0.000   0.297
 O2   C3 #9      N2 #6      H1        7   3  10  28     0     167.293     0.210   1.435   4.975  -0.454
 O2   C3 #9      N2 #6      H2        7   3  10  28     0       7.761     1.084   1.435   4.975  -0.454
 O2   C3 #9      C1 #7      N1        7   3  22   8     0    -152.054     0.266   0.000   0.400   0.400
 O2   C3 #9      C1 #7      C2        7   3  22  22     0     -87.523     0.573   0.000   0.400   0.400
 O2   C3 #9      C1 #7      C4        7   3  22   3     0      63.837     0.326   0.000   0.400   0.400
 O3   C4 #10     C1 #7      N1        6   3  22   8     0     -77.889     0.000   0.000   0.000   0.000
 O3   C4 #10     C1 #7      C2        6   3  22  22     0    -143.893     0.000   0.000   0.000   0.000
 O3   C4 #10     C1 #7      C3        6   3  22   3     0      65.207     0.000   0.000   0.000   0.000
 O3   C5 #11     C6 #12     H10       6   1   1   5     0     -55.816     0.226  -0.654   1.072   0.279
 O3   C5 #11     C6 #12     H11       6   1   1   5     0    -176.573     0.005  -0.654   1.072   0.279
 O3   C5 #11     C6 #12     H12       6   1   1   5     0      62.619     0.369  -0.654   1.072   0.279
 O4   C4 #10     O3 #3      C5        7   3   6   1     0      -0.254    -0.253   0.682   7.184  -0.935
 O4   C4 #10     C1 #7      N1        7   3  22   8     0     101.099     0.695   0.000   0.400   0.400
 O4   C4 #10     C1 #7      C2        7   3  22  22     0      35.095     0.279   0.000   0.400   0.400
 O4   C4 #10     C1 #7      C3        7   3  22   3     0    -115.805     0.719   0.000   0.400   0.400
 N1   O1 #1      C7 #13     H5        8   6   1   5     0     -61.156     0.000   0.000   0.000   0.200
 N1   O1 #1      C7 #13     H6        8   6   1   5     0      61.247     0.000   0.000   0.000   0.200
 N1   O1 #1      C7 #13     H7        8   6   1   5     0    -179.893     0.000   0.000   0.000   0.200
 N1   C1 #7      C2 #8      H3        8  22  22   5     0    -108.032     0.214   0.000   0.000   0.236
 N1   C1 #7      C2 #8      H4        8  22  22   5     0     105.953     0.205   0.000   0.000   0.236
 N1   C1 #7      C3 #9      N2        8  22   3  10     0      26.984     0.000   0.000   0.000   0.000
 N1   C2 #8      C1 #7      C3        8  22  22   3     0    -103.049     0.192   0.000   0.000   0.236
 N1   C2 #8      C1 #7      C4        8  22  22   3     0     105.758     0.205   0.000   0.000   0.236
 N2   C3 #9      C1 #7      C2       10   3  22  22     0      91.515     0.000   0.000   0.000   0.000
 N2   C3 #9      C1 #7      C4       10   3  22   3     0    -117.125     0.000   0.000   0.000   0.000
 C1   N1 #5      O1 #1      C7       22   8   6   1     0     134.710    -0.852   0.900  -1.100  -0.500
 C1   N1 #5      C2 #8      H3       22   8  22   5     0     108.742     0.272   0.000   0.000   0.297
 C1   N1 #5      C2 #8      H4       22   8  22   5     0    -108.997     0.273   0.000   0.000   0.297
 C1   C3 #9      N2 #6      H1       22   3  10  28     0     -11.744     0.249   0.000   6.000   0.000
 C1   C3 #9      N2 #6      H2       22   3  10  28     0    -171.277     0.138   0.000   6.000   0.000
 C1   C4 #10     O3 #3      C5       22   3   6   1     0     178.698     0.003   0.000   5.500   0.000
 C2   N1 #5      O1 #1      C7       22   8   6   1     0    -159.480    -0.238   0.900  -1.100  -0.500
 C2   N1 #5      C1 #7      C3       22   8  22   3     0     107.564     0.267   0.000   0.000   0.297
 C2   N1 #5      C1 #7      C4       22   8  22   3     0    -108.046     0.269   0.000   0.000   0.297
 C3   C1 #7      C2 #8      H3        3  22  22   5     0     148.919     0.125   0.000   0.000   0.236
 C3   C1 #7      C2 #8      H4        3  22  22   5     0       2.904     0.235   0.000   0.000   0.236
 C4   O3 #3      C5 #11     C6        3   6   1   1     0     -86.651    -0.157  -0.547   0.000   0.320
 C4   O3 #3      C5 #11     H8        3   6   1   5     0      37.599     0.419   0.572   0.000  -0.304
 C4   O3 #3      C5 #11     H9        3   6   1   5     0     154.319    -0.090   0.572   0.000  -0.304
 C4   C1 #7      C2 #8      H3        3  22  22   5     0      -2.274     0.235   0.000   0.000   0.236
 C4   C1 #7      C2 #8      H4        3  22  22   5     0    -148.289     0.129   0.000   0.000   0.236
 H8   C5 #11     C6 #12     H10       5   1   1   5     0     179.981     0.000   0.284  -1.386   0.314
 H8   C5 #11     C6 #12     H11       5   1   1   5     0      59.224    -0.808   0.284  -1.386   0.314
 H8   C5 #11     C6 #12     H12       5   1   1   5     0     -61.584    -0.862   0.284  -1.386   0.314
 H9   C5 #11     C6 #12     H10       5   1   1   5     0      61.600    -0.862   0.284  -1.386   0.314
 H9   C5 #11     C6 #12     H11       5   1   1   5     0     -59.157    -0.807   0.284  -1.386   0.314
 H9   C5 #11     C6 #12     H12       5   1   1   5     0    -179.965     0.000   0.284  -1.386   0.314

   TOTAL TORSION STRAIN ENERGY =     4.5973


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

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    -0.113    11.118    30.812   -19.694   -11.866     0.635

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 O3 #3      O1 #1       3.092    0.051    0.431   -0.381    8.181  3.558  0.076 
 O3 #3      O2 #2       3.675   -0.071    0.045   -0.116   21.850  3.526  0.076 
 O4 #4      O1 #1       3.300   -0.059    0.175   -0.235   10.169  3.526  0.076 
 O4 #4      O2 #2       3.743   -0.066    0.031   -0.097   28.442  3.493  0.076 
 N1 #5      O2 #2       3.612   -0.059    0.130   -0.189   16.128  3.805  0.067 
 N1 #5      O3 #3       3.139    0.257    0.756   -0.499   13.972  3.827  0.069 
 N1 #5      O4 #4       3.376    0.004    0.296   -0.292   17.236  3.805  0.067 
 N2 #6      O1 #1       4.051   -0.059    0.025   -0.085   11.661  3.742  0.071 
 N2 #6      O3 #3       3.633   -0.069    0.104   -0.173   31.017  3.742  0.071 
 N2 #6      N1 #5       2.794    2.336    3.704   -1.368   29.139  3.962  0.072 
 C2 #8      O2 #2       3.281    0.044    0.372   -0.328    1.790  3.776  0.066 
 C2 #8      O3 #3       3.676   -0.064    0.102   -0.166    1.207  3.799  0.067 
 C2 #8      O4 #4       2.975    0.504    1.121   -0.617    1.971  3.776  0.066 
 C2 #8      N2 #6       3.351    0.106    0.504   -0.399    2.461  3.938  0.070 
 C3 #9      O1 #1       3.728   -0.066    0.085   -0.152   -7.476  3.799  0.067 
 C3 #9      O3 #3       3.031    0.419    1.001   -0.582  -21.900  3.799  0.067 
 C3 #9      O4 #4       3.476   -0.040    0.186   -0.225  -25.365  3.776  0.066 
 C4 #10     O1 #1       2.694    2.057    3.292   -1.236  -11.761  3.799  0.067 
 C4 #10     O2 #2       3.101    0.239    0.711   -0.472  -32.439  3.776  0.066 
 C4 #10     N2 #6       3.541   -0.016    0.262   -0.279  -39.949  3.938  0.070 
 C5 #11     O1 #1       4.067   -0.057    0.025   -0.083   -4.065  3.771  0.068 
 C5 #11     O4 #4       2.712    1.609    2.684   -1.075  -14.389  3.747  0.067 
 C5 #11     N1 #5       4.436   -0.052    0.017   -0.069   -8.622  3.984  0.070 
 C5 #11     C1 #7       3.684   -0.049    0.169   -0.218    2.951  3.961  0.068 
 C5 #11     C3 #9       4.375   -0.052    0.019   -0.071   13.236  3.961  0.068 
 C6 #12     O1 #1       3.884   -0.066    0.046   -0.112    0.000  3.771  0.068 
 C6 #12     O4 #4       3.283    0.027    0.342   -0.315    0.000  3.747  0.067 
 C6 #12     C1 #7       4.386   -0.051    0.018   -0.069    0.000  3.961  0.068 
 C6 #12     C4 #10      3.131    0.493    1.116   -0.623    0.000  3.961  0.068 
 C7 #13     O3 #3       3.774   -0.068    0.067   -0.135  -10.455  3.771  0.068 
 C7 #13     N2 #6       4.460   -0.047    0.013   -0.059  -16.495  3.914  0.070 
 C7 #13     C1 #7       3.514    0.004    0.300   -0.296    3.092  3.961  0.068 
 C7 #13     C2 #8       3.568   -0.018    0.250   -0.268   -0.810  3.961  0.068 
 C7 #13     C3 #9       4.544   -0.044    0.011   -0.055   12.751  3.961  0.068 
 C7 #13     C4 #10      3.813   -0.064    0.110   -0.174   17.331  3.961  0.068 
 C7 #13     C6 #12      4.281   -0.055    0.023   -0.078    0.000  3.938  0.068 
 H1 #14     N1 #5       2.371   -0.001    0.069   -0.071  -21.114  2.657  0.017 
 H1 #14     C1 #7       2.582    0.278    0.599   -0.321    5.532  3.299  0.033 
 H1 #14     C2 #8       3.283   -0.033    0.035   -0.068   -1.548  3.299  0.033 
 H2 #15     O2 #2       2.493   -0.019    0.015   -0.033  -20.654  2.443  0.019 
 H2 #15     C1 #7       3.351   -0.032    0.027   -0.059    4.281  3.299  0.033 
 H3 #16     O1 #1       2.446    0.704    1.219   -0.515   -1.796  3.325  0.035 
 H3 #16     O4 #4       2.738    0.091    0.325   -0.234   -6.788  3.280  0.036 
 H3 #16     C3 #9       3.494   -0.026    0.045   -0.071    4.427  3.633  0.027 
 H3 #16     C4 #10      2.772    0.338    0.655   -0.316    6.353  3.633  0.027 
 H3 #16     C7 #13      3.797   -0.025    0.014   -0.040    2.417  3.599  0.028 
 H4 #17     O1 #1       3.282   -0.035    0.042   -0.077   -1.345  3.325  0.035 
 H4 #17     O2 #2       3.267   -0.036    0.038   -0.074   -5.706  3.280  0.036 
 H4 #17     N2 #6       3.395   -0.027    0.055   -0.081   -7.711  3.563  0.030 
 H4 #17     C3 #9       2.733    0.411    0.757   -0.347    5.637  3.633  0.027 
 H4 #17     C4 #10      3.500   -0.026    0.044   -0.070    5.051  3.633  0.027 
 H5 #18     O3 #3       3.412   -0.034    0.025   -0.060    0.000  3.325  0.035 
 H5 #18     N1 #5       2.589    0.892    1.417   -0.525    0.000  3.667  0.028 
 H5 #18     C1 #7       3.531   -0.027    0.039   -0.066    0.000  3.633  0.027 
 H5 #18     C4 #10      3.791   -0.026    0.016   -0.042    0.000  3.633  0.027 
 H6 #19     N1 #5       2.591    0.886    1.409   -0.523    0.000  3.667  0.028 
 H6 #19     C2 #8       3.764   -0.026    0.017   -0.044    0.000  3.633  0.027 
 H7 #20     N1 #5       3.287   -0.005    0.108   -0.113    0.000  3.667  0.028 
 H8 #21     O4 #4       2.444    0.612    1.097   -0.485    0.000  3.280  0.036 
 H8 #21     C4 #10      2.537    0.997    1.555   -0.558    0.000  3.633  0.027 
 H9 #22     C4 #10      3.228    0.001    0.119   -0.118    0.000  3.633  0.027 
 H10 #23    O1 #1       3.653   -0.028    0.010   -0.038    0.000  3.325  0.035 
 H10 #23    O3 #3       2.653    0.219    0.525   -0.306    0.000  3.325  0.035 
 H10 #23    C4 #10      3.538   -0.027    0.038   -0.065    0.000  3.633  0.027 
 H10 #23    C7 #13      3.684   -0.027    0.021   -0.048    0.000  3.599  0.028 
 H10 #23    H8 #21      3.080   -0.020    0.013   -0.034    0.000  2.970  0.022 
 H10 #23    H9 #22      2.502    0.043    0.175   -0.132    0.000  2.970  0.022 
 H11 #24    O3 #3       3.369   -0.035    0.030   -0.065    0.000  3.325  0.035 
 H11 #24    H8 #21      2.519    0.036    0.162   -0.126    0.000  2.970  0.022 
 H11 #24    H9 #22      2.489    0.050    0.186   -0.136    0.000  2.970  0.022 
 H12 #25    O1 #1       3.407   -0.034    0.026   -0.060    0.000  3.325  0.035 
 H12 #25    O3 #3       2.713    0.146    0.411   -0.265    0.000  3.325  0.035 
 H12 #25    O4 #4       2.824    0.036    0.228   -0.192    0.000  3.280  0.036 
 H12 #25    C4 #10      2.940    0.133    0.350   -0.217    0.000  3.633  0.027 
 H12 #25    H8 #21      2.538    0.028    0.149   -0.120    0.000  2.970  0.022 
 H12 #25    H9 #22      3.067   -0.021    0.014   -0.035    0.000  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


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

 New Subject Molecule:
                                                                       9832115511

 
 
 New Structure Name/Conformational Index: COCXUN

 RING  1 HAS   2 SUBRINGS
 SUBRING  1 has  4 PI electrons
 SUBRING  2 has  6 PI electrons
 SUBRING  2 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>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 C1 #1         3    C2 #2         2    C3 #3         2    C4 #4         3
 C5 #5        37    C6 #6        37    C7 #7        37    C8 #8        37
 C9 #9        37    C10 #10      37    C11 #11       4    C12 #12       4
 N1 #13       42    N2 #14        9    N3 #15       42    N4 #16        9
 H2 #17        5    H3 #18        5    H5 #19        5    H6 #20        5
 H7 #21        5    H8 #22        5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 C1 #1       C=N    C2 #2       C=C    C3 #3       C=C    C4 #4       C=N 
 C5 #5       CB     C6 #6       CB     C7 #7       CB     C8 #8       CB  
 C9 #9       CB     C10 #10     CB     C11 #11     CSP    C12 #12     CSP 
 N1 #13      NSP    N2 #14      N=C    N3 #15      NSP    N4 #16      N=C 
 H2 #17      HC     H3 #18      HC     H5 #19      HC     H6 #20      HC  
 H7 #21      HC     H8 #22      HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 C1 #1      0.349    C2 #2     -0.136    C3 #3     -0.136    C4 #4      0.349
 C5 #5     -0.150    C6 #6     -0.150    C7 #7     -0.150    C8 #8     -0.150
 C9 #9      0.086    C10 #10    0.086    C11 #11    0.663    C12 #12    0.663
 N1 #13    -0.557    N2 #14    -0.556    N3 #15    -0.557    N4 #16    -0.556
 H2 #17     0.150    H3 #18     0.150    H5 #19     0.150    H6 #20     0.150
 H7 #21     0.150    H8 #22     0.150
 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    C8 #8      0.000
 C9 #9      0.000    C10 #10    0.000    C11 #11    0.000    C12 #12    0.000
 N1 #13     0.000    N2 #14     0.000    N3 #15     0.000    N4 #16     0.000
 H2 #17     0.000    H3 #18     0.000    H5 #19     0.000    H6 #20     0.000
 H7 #21     0.000    H8 #22     0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     24.42247
 
 Bond Stretching          2.56466
 Angle Bending            8.73352
 Out-of-Plane Bending     0.00000
 Stretch-Bend             1.17282
 Bond Torsion
     Rotatable Bonds      0.00000
     Ring Bonds          -1.52000
     Total Torsion       -1.52000
 Nonbonded
     vdW Repulsion       63.16441
     vdW Attraction     -28.69214
     Net vdW             34.47227
 Electrostatic          -21.00081
 
     RMS gradient =  1.47E-02 Kcal/A
 OPTIMOL>  # anal
 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          3    2     1      1.489    1.468    0.021     0.141     4.565
 C1 #1      C9 #9          3   37     1      1.491    1.457    0.034     0.351     4.488
 C1 #1      N2 #14         3    9     0      1.297    1.290    0.007     0.035    10.077
 C2 #2      C3 #3          2    2     0      1.335    1.333    0.002     0.002     9.505
 C2 #2      H2 #17         2    5     0      1.086    1.083    0.003     0.003     5.170
 C3 #3      C4 #4          2    3     1      1.489    1.468    0.021     0.142     4.565
 C3 #3      H3 #18         2    5     0      1.086    1.083    0.003     0.003     5.170
 C4 #4      C10 #10        3   37     1      1.491    1.457    0.034     0.351     4.488
 C4 #4      N4 #16         3    9     0      1.297    1.290    0.007     0.035    10.077
 C5 #5      C6 #6         37   37     0      1.396    1.374    0.022     0.178     5.573
 C5 #5      C10 #10       37   37     0      1.406    1.374    0.032     0.388     5.573
 C5 #5      H5 #19        37    5     0      1.089    1.084    0.005     0.008     5.306
 C6 #6      C7 #7         37   37     0      1.391    1.374    0.017     0.107     5.573
 C6 #6      H6 #20        37    5     0      1.088    1.084    0.004     0.006     5.306
 C7 #7      C8 #8         37   37     0      1.396    1.374    0.022     0.178     5.573
 C7 #7      H7 #21        37    5     0      1.088    1.084    0.004     0.006     5.306
 C8 #8      C9 #9         37   37     0      1.406    1.374    0.032     0.389     5.573
 C8 #8      H8 #22        37    5     0      1.089    1.084    0.005     0.008     5.306
 C9 #9      C10 #10       37   37     0      1.398    1.374    0.024     0.228     5.573
 C11 #11    N1 #13         4   42     0      1.159    1.160   -0.001     0.003    16.582
 C11 #11    N2 #14         4    9     1      1.337    1.338   -0.001     0.001     7.041
 C12 #12    N3 #15         4   42     0      1.159    1.160   -0.001     0.003    16.582
 C12 #12    N4 #16         4    9     1      1.337    1.338   -0.001     0.001     7.041

      TOTAL BOND STRAIN ENERGY =     2.5647


 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      C9     2    3   37    2     115.778    112.935      2.843      0.169      0.973
 C2   C1 #1      N2     2    3    9    1     125.732    122.253      3.479      0.215      0.831
 C9   C1 #1      N2    37    3    9    1     118.490    119.569     -1.079      0.026      0.997
 C1   C2 #2      C3     3    2    2    1     122.857    111.297     11.560      1.468      0.545
 C1   C2 #2      H2     3    2    5    1     118.288    117.291      0.997      0.011      0.487
 C3   C2 #2      H2     2    2    5    0     118.855    121.004     -2.149      0.055      0.535
 C2   C3 #3      C4     2    2    3    1     122.856    111.297     11.559      1.468      0.545
 C2   C3 #3      H3     2    2    5    0     118.858    121.004     -2.146      0.055      0.535
 C4   C3 #3      H3     3    2    5    1     118.285    117.291      0.994      0.010      0.487
 C3   C4 #4      C10    2    3   37    2     115.779    112.935      2.844      0.169      0.973
 C3   C4 #4      N4     2    3    9    1     125.732    122.253      3.479      0.215      0.831
 C10  C4 #4      N4    37    3    9    1     118.489    119.569     -1.080      0.026      0.997
 C6   C5 #5      C10   37   37   37    0     120.647    119.977      0.670      0.007      0.669
 C6   C5 #5      H5    37   37    5    0     118.513    120.571     -2.058      0.053      0.563
 C10  C5 #5      H5    37   37    5    0     120.841    120.571      0.270      0.001      0.563
 C5   C6 #6      C7    37   37   37    0     119.892    119.977     -0.085      0.000      0.669
 C5   C6 #6      H6    37   37    5    0     120.002    120.571     -0.569      0.004      0.563
 C7   C6 #6      H6    37   37    5    0     120.105    120.571     -0.466      0.003      0.563
 C6   C7 #7      C8    37   37   37    0     119.891    119.977     -0.086      0.000      0.669
 C6   C7 #7      H7    37   37    5    0     120.107    120.571     -0.464      0.003      0.563
 C8   C7 #7      H7    37   37    5    0     120.002    120.571     -0.569      0.004      0.563
 C7   C8 #8      C9    37   37   37    0     120.648    119.977      0.671      0.007      0.669
 C7   C8 #8      H8    37   37    5    0     118.515    120.571     -2.056      0.053      0.563
 C9   C8 #8      H8    37   37    5    0     120.837    120.571      0.266      0.001      0.563
 C1   C9 #9      C8     3   37   37    1     119.175    114.475      4.700      0.374      0.798
 C1   C9 #9      C10    3   37   37    1     121.368    114.475      6.893      0.791      0.798
 C8   C9 #9      C10   37   37   37    0     119.458    119.977     -0.519      0.004      0.669
 C4   C10 #10    C5     3   37   37    1     119.174    114.475      4.699      0.374      0.798
 C4   C10 #10    C9     3   37   37    1     121.362    114.475      6.887      0.790      0.798
 C5   C10 #10    C9    37   37   37    0     119.464    119.977     -0.513      0.004      0.669
 N1   C11 #11    N2    42    4    9    1     178.612    180.000     -1.388      0.023      0.537
 N3   C12 #12    N4    42    4    9    1     178.614    180.000     -1.386      0.023      0.537
 C1   N2 #14     C11    3    9    4    1     120.111    113.272      6.839      1.166      1.194
 C4   N4 #16     C12    3    9    4    1     120.111    113.272      6.839      1.166      1.194

     TOTAL ANGLE STRAIN ENERGY =     8.7335


 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      C9     2    3   37    3     115.778      2.843      0.021      0.045      0.300
 C9   C1 #1      C2    37    3    2    3     115.778      2.843      0.034      0.073      0.300
 C2   C1 #1      N2     2    3    9    1     125.732      3.479      0.021      0.042      0.227
 N2   C1 #1      C2     9    3    2    1     125.732      3.479      0.007      0.037      0.610
 C9   C1 #1      N2    37    3    9    2     118.490     -1.079      0.034     -0.028      0.300
 N2   C1 #1      C9     9    3   37    2     118.490     -1.079      0.007     -0.006      0.300
 C1   C2 #2      C3     3    2    2    2     122.857     11.560      0.021      0.069      0.112
 C3   C2 #2      C1     2    2    3    2     122.857     11.560      0.002      0.008      0.155
 C1   C2 #2      H2     3    2    5    1     118.288      0.997      0.021      0.014      0.264
 H2   C2 #2      C1     5    2    3    1     118.288      0.997      0.003      0.001      0.156
 C3   C2 #2      H2     2    2    5    0     118.855     -2.149      0.002     -0.002      0.207
 H2   C2 #2      C3     5    2    2    0     118.855     -2.149      0.003     -0.002      0.157
 C2   C3 #3      C4     2    2    3    2     122.856     11.559      0.002      0.008      0.155
 C4   C3 #3      C2     3    2    2    2     122.856     11.559      0.021      0.069      0.112
 C2   C3 #3      H3     2    2    5    0     118.858     -2.146      0.002     -0.002      0.207
 H3   C3 #3      C2     5    2    2    0     118.858     -2.146      0.003     -0.002      0.157
 C4   C3 #3      H3     3    2    5    1     118.285      0.994      0.021      0.014      0.264
 H3   C3 #3      C4     5    2    3    1     118.285      0.994      0.003      0.001      0.156
 C3   C4 #4      C10    2    3   37    3     115.779      2.844      0.021      0.045      0.300
 C10  C4 #4      C3    37    3    2    3     115.779      2.844      0.034      0.073      0.300
 C3   C4 #4      N4     2    3    9    1     125.732      3.479      0.021      0.042      0.227
 N4   C4 #4      C3     9    3    2    1     125.732      3.479      0.007      0.037      0.610
 C10  C4 #4      N4    37    3    9    2     118.489     -1.080      0.034     -0.028      0.300
 N4   C4 #4      C10    9    3   37    2     118.489     -1.080      0.007     -0.006      0.300
 C6   C5 #5      C10   37   37   37    0     120.647      0.670      0.022     -0.015     -0.411
 C10  C5 #5      C6    37   37   37    0     120.647      0.670      0.032     -0.022     -0.411
 C6   C5 #5      H5    37   37    5    0     118.513     -2.058      0.022     -0.028      0.250
 H5   C5 #5      C6     5   37   37    0     118.513     -2.058      0.005     -0.007      0.279
 C10  C5 #5      H5    37   37    5    0     120.841      0.270      0.032      0.005      0.250
 H5   C5 #5      C10    5   37   37    0     120.841      0.270      0.005      0.001      0.279
 C5   C6 #6      C7    37   37   37    0     119.892     -0.085      0.022      0.002     -0.411
 C7   C6 #6      C5    37   37   37    0     119.892     -0.085      0.017      0.001     -0.411
 C5   C6 #6      H6    37   37    5    0     120.002     -0.569      0.022     -0.008      0.250
 H6   C6 #6      C5     5   37   37    0     120.002     -0.569      0.004     -0.002      0.279
 C7   C6 #6      H6    37   37    5    0     120.105     -0.466      0.017     -0.005      0.250
 H6   C6 #6      C7     5   37   37    0     120.105     -0.466      0.004     -0.001      0.279
 C6   C7 #7      C8    37   37   37    0     119.891     -0.086      0.017      0.001     -0.411
 C8   C7 #7      C6    37   37   37    0     119.891     -0.086      0.022      0.002     -0.411
 C6   C7 #7      H7    37   37    5    0     120.107     -0.464      0.017     -0.005      0.250
 H7   C7 #7      C6     5   37   37    0     120.107     -0.464      0.004     -0.001      0.279
 C8   C7 #7      H7    37   37    5    0     120.002     -0.569      0.022     -0.008      0.250
 H7   C7 #7      C8     5   37   37    0     120.002     -0.569      0.004     -0.002      0.279
 C7   C8 #8      C9    37   37   37    0     120.648      0.671      0.022     -0.015     -0.411
 C9   C8 #8      C7    37   37   37    0     120.648      0.671      0.032     -0.022     -0.411
 C7   C8 #8      H8    37   37    5    0     118.515     -2.056      0.022     -0.028      0.250
 H8   C8 #8      C7     5   37   37    0     118.515     -2.056      0.005     -0.007      0.279
 C9   C8 #8      H8    37   37    5    0     120.837      0.266      0.032      0.005      0.250
 H8   C8 #8      C9     5   37   37    0     120.837      0.266      0.005      0.001      0.279
 C1   C9 #9      C8     3   37   37    1     119.175      4.700      0.034      0.072      0.179
 C8   C9 #9      C1    37   37    3    1     119.175      4.700      0.032      0.082      0.217
 C1   C9 #9      C10    3   37   37    1     121.368      6.893      0.034      0.106      0.179
 C10  C9 #9      C1    37   37    3    1     121.368      6.893      0.024      0.092      0.217
 C8   C9 #9      C10   37   37   37    0     119.458     -0.519      0.032      0.017     -0.411
 C10  C9 #9      C8    37   37   37    0     119.458     -0.519      0.024      0.013     -0.411
 C4   C10 #10    C5     3   37   37    1     119.174      4.699      0.034      0.072      0.179
 C5   C10 #10    C4    37   37    3    1     119.174      4.699      0.032      0.082      0.217
 C4   C10 #10    C9     3   37   37    1     121.362      6.887      0.034      0.106      0.179
 C9   C10 #10    C4    37   37    3    1     121.362      6.887      0.024      0.092      0.217
 C5   C10 #10    C9    37   37   37    0     119.464     -0.513      0.032      0.017     -0.411
 C9   C10 #10    C5    37   37   37    0     119.464     -0.513      0.024      0.013     -0.411
 C1   N2 #14     C11    3    9    4    2     120.111      6.839      0.007      0.036      0.300
 C11  N2 #14     C1     4    9    3    2     120.111      6.839     -0.001     -0.006      0.300
 C4   N4 #16     C12    3    9    4    2     120.111      6.839      0.007      0.036      0.300
 C12  N4 #16     C4     4    9    3    2     120.111      6.839     -0.001     -0.006      0.300

     TOTAL STRETCH-BEND STRAIN ENERGY =     1.1728


 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   C9   N2 #14         2  3 37  9         0.000       0.000      0.130
 C2   C1   N2   C9 #9          2  3  9 37         0.000       0.000      0.130
 C9   C1   N2   C2 #2         37  3  9  2         0.000       0.000      0.130
 C1   C2   C3   H2 #17         3  2  2  5         0.000       0.000      0.012
 C1   C2   H2   C3 #3          3  2  5  2         0.000       0.000      0.012
 C3   C2   H2   C1 #1          2  2  5  3         0.000       0.000      0.012
 C2   C3   C4   H3 #18         2  2  3  5         0.000       0.000      0.012
 C2   C3   H3   C4 #4          2  2  5  3         0.000       0.000      0.012
 C4   C3   H3   C2 #2          3  2  5  2         0.000       0.000      0.012
 C3   C4   C10  N4 #16         2  3 37  9         0.000       0.000      0.130
 C3   C4   N4   C10 #10        2  3  9 37         0.000       0.000      0.130
 C10  C4   N4   C3 #3         37  3  9  2         0.000       0.000      0.130
 C6   C5   C10  H5 #19        37 37 37  5         0.000       0.000      0.015
 C6   C5   H5   C10 #10       37 37  5 37         0.000       0.000      0.015
 C10  C5   H5   C6 #6         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 #7         37 37  5 37         0.000       0.000      0.015
 C7   C6   H6   C5 #5         37 37  5 37         0.000       0.000      0.015
 C6   C7   C8   H7 #21        37 37 37  5         0.000       0.000      0.015
 C6   C7   H7   C8 #8         37 37  5 37         0.000       0.000      0.015
 C8   C7   H7   C6 #6         37 37  5 37         0.000       0.000      0.015
 C7   C8   C9   H8 #22        37 37 37  5         0.000       0.000      0.015
 C7   C8   H8   C9 #9         37 37  5 37         0.000       0.000      0.015
 C9   C8   H8   C7 #7         37 37  5 37         0.000       0.000      0.015
 C1   C9   C8   C10 #10        3 37 37 37         0.000       0.000      0.027
 C1   C9   C10  C8 #8          3 37 37 37         0.000       0.000      0.027
 C8   C9   C10  C1 #1         37 37 37  3         0.000       0.000      0.027
 C4   C10  C5   C9 #9          3 37 37 37         0.000       0.000      0.027
 C4   C10  C9   C5 #5          3 37 37 37         0.000       0.000      0.027
 C5   C10  C9   C4 #4         37 37 37  3         0.000       0.000      0.027

     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        3   2   2   3     0      -0.001     0.000   0.000  12.000   0.000
 C1   C2 #2      C3 #3      H3        3   2   2   5     0    -179.999     0.000   0.000  12.000   0.000
 C1   C9 #9      C8 #8      C7        3  37  37  37     0     179.999     0.000   0.000   7.000   0.000
 C1   C9 #9      C8 #8      H8        3  37  37   5     0       0.000     0.000   0.000   7.000   0.000
 C1   C9 #9      C10 #10    C4        3  37  37   3     0       0.000     0.000   0.000   7.000   0.000
 C1   C9 #9      C10 #10    C5        3  37  37  37     0    -179.999     0.000   0.000   7.000   0.000
 C2   C1 #1      C9 #9      C8        2   3  37  37     1     179.999     0.000   0.000   2.500   0.000
 C2   C1 #1      C9 #9      C10       2   3  37  37     1       0.000     0.000   0.000   2.500   0.000
 C2   C1 #1      N2 #14     C11       2   3   9   4     0       0.000     0.000   0.000  16.000   0.000
 C2   C3 #3      C4 #4      C10       2   2   3  37     1       0.000     0.000   0.000   2.500   0.000
 C2   C3 #3      C4 #4      N4        2   2   3   9     1    -180.000     0.000   0.296   1.514   0.481
 C3   C2 #2      C1 #1      C9        2   2   3  37     1       0.001     0.000   0.000   2.500   0.000
 C3   C2 #2      C1 #1      N2        2   2   3   9     1    -180.000     0.000   0.296   1.514   0.481
 C3   C4 #4      C10 #10    C5        2   3  37  37     1     179.999     0.000   0.000   2.500   0.000
 C3   C4 #4      C10 #10    C9        2   3  37  37     1       0.000     0.000   0.000   2.500   0.000
 C3   C4 #4      N4 #16     C12       2   3   9   4     0       0.001     0.000   0.000  16.000   0.000
 C4   C3 #3      C2 #2      H2        3   2   2   5     0     179.999     0.000   0.000  12.000   0.000
 C4   C10 #10    C5 #5      C6        3  37  37  37     0     180.000     0.000   0.000   7.000   0.000
 C4   C10 #10    C5 #5      H5        3  37  37   5     0       0.001     0.000   0.000   7.000   0.000
 C4   C10 #10    C9 #9      C8        3  37  37  37     0    -180.000     0.000   0.000   7.000   0.000
 C5   C6 #6      C7 #7      C8       37  37  37  37     0      -0.001     0.000   0.000   7.000   0.000
 C5   C6 #6      C7 #7      H7       37  37  37   5     0     179.998     0.000   0.000   7.000   0.000
 C5   C10 #10    C4 #4      N4       37  37   3   9     1      -0.001     0.000   0.000   2.500   0.000
 C5   C10 #10    C9 #9      C8       37  37  37  37     0       0.001     0.000   0.000   7.000   0.000
 C6   C5 #5      C10 #10    C9       37  37  37  37     0      -0.001     0.000   0.000   7.000   0.000
 C6   C7 #7      C8 #8      C9       37  37  37  37     0       0.001     0.000   0.000   7.000   0.000
 C6   C7 #7      C8 #8      H8       37  37  37   5     0    -180.000     0.000   0.000   7.000   0.000
 C7   C6 #6      C5 #5      C10      37  37  37  37     0       0.001     0.000   0.000   7.000   0.000
 C7   C6 #6      C5 #5      H5       37  37  37   5     0     179.999     0.000   0.000   7.000   0.000
 C7   C8 #8      C9 #9      C10      37  37  37  37     0      -0.001     0.000   0.000   7.000   0.000
 C8   C7 #7      C6 #6      H6       37  37  37   5     0     179.999     0.000   0.000   7.000   0.000
 C8   C9 #9      C1 #1      N2       37  37   3   9     1       0.000     0.000   0.000   2.500   0.000
 C9   C1 #1      C2 #2      H2       37   3   2   5     1    -179.999     0.000   0.000   2.500   0.000
 C9   C1 #1      N2 #14     C11      37   3   9   4     0     180.000     0.000   0.000  16.000   0.000
 C9   C8 #8      C7 #7      H7       37  37  37   5     0    -179.998     0.000   0.000   7.000   0.000
 C9   C10 #10    C4 #4      N4       37  37   3   9     1    -180.000     0.000   0.000   2.500   0.000
 C9   C10 #10    C5 #5      H5       37  37  37   5     0    -180.000     0.000   0.000   7.000   0.000
 C10  C4 #4      C3 #3      H3       37   3   2   5     1     179.998     0.000   0.000   2.500   0.000
 C10  C4 #4      N4 #16     C12      37   3   9   4     0    -179.999     0.000   0.000  16.000   0.000
 C10  C5 #5      C6 #6      H6       37  37  37   5     0    -179.998     0.000   0.000   7.000   0.000
 C10  C9 #9      C1 #1      N2       37  37   3   9     1     180.000     0.000   0.000   2.500   0.000
 C10  C9 #9      C8 #8      H8       37  37  37   5     0     180.000     0.000   0.000   7.000   0.000
 N2   C1 #1      C2 #2      H2        9   3   2   5     1       0.001    -0.760  -0.290   1.519  -0.470
 N4   C4 #4      C3 #3      H3        9   3   2   5     1      -0.002    -0.760  -0.290   1.519  -0.470
 H2   C2 #2      C3 #3      H3        5   2   2   5     0       0.001     0.000   0.000  12.000   0.000
 H5   C5 #5      C6 #6      H6        5  37  37   5     0       0.000     0.000   0.000   7.000   0.000
 H6   C6 #6      C7 #7      H7        5  37  37   5     0      -0.003     0.000   0.000   7.000   0.000
 H7   C7 #7      C8 #8      H8        5  37  37   5     0       0.002     0.000   0.000   7.000   0.000

   TOTAL TORSION STRAIN ENERGY =    -1.5200


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

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    13.471    34.472    63.164   -28.692   -21.001     0.000

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C4 #4      C1 #1       2.951    1.241    2.188   -0.946   10.133  3.984  0.068 
 C5 #5      C1 #1       3.802   -0.047    0.170   -0.217   -3.389  4.095  0.067 
 C5 #5      C2 #2       4.276   -0.067    0.053   -0.119    1.561  4.193  0.068 
 C5 #5      C3 #3       3.818   -0.031    0.219   -0.250    1.310  4.193  0.068 
 C6 #6      C1 #1       4.296   -0.062    0.036   -0.098   -4.004  4.095  0.067 
 C6 #6      C4 #4       3.789   -0.045    0.178   -0.222   -3.400  4.095  0.067 
 C7 #7      C1 #1       3.789   -0.045    0.178   -0.222   -3.400  4.095  0.067 
 C7 #7      C4 #4       4.296   -0.062    0.036   -0.098   -4.004  4.095  0.067 
 C8 #8      C2 #2       3.818   -0.031    0.219   -0.250    1.310  4.193  0.068 
 C8 #8      C3 #3       4.276   -0.067    0.053   -0.119    1.561  4.193  0.068 
 C8 #8      C4 #4       3.802   -0.047    0.170   -0.217   -3.389  4.095  0.067 
 C8 #8      C5 #5       2.782    4.145    6.054   -1.908    1.979  4.193  0.068 
 C9 #9      C3 #3       2.870    3.034    4.598   -1.564   -0.997  4.193  0.068 
 C9 #9      C6 #6       2.805    3.817    5.625   -1.808   -1.128  4.193  0.068 
 C10 #10    C2 #2       2.870    3.034    4.597   -1.563   -0.997  4.193  0.068 
 C10 #10    C7 #7       2.805    3.818    5.626   -1.808   -1.128  4.193  0.068 
 C11 #11    C2 #2       2.838    3.249    4.881   -1.631   -7.755  4.174  0.068 
 C11 #11    C3 #3       4.170   -0.068    0.068   -0.136   -7.075  4.174  0.068 
 C11 #11    C8 #8       4.132   -0.068    0.077   -0.145   -7.898  4.174  0.068 
 C11 #11    C9 #9       3.642    0.036    0.365   -0.329    3.856  4.174  0.068 
 C11 #11    C10 #10     4.801   -0.043    0.011   -0.054    3.913  4.174  0.068 
 C12 #12    C2 #2       4.170   -0.068    0.068   -0.136   -7.075  4.174  0.068 
 C12 #12    C3 #3       2.838    3.249    4.881   -1.631   -7.755  4.174  0.068 
 C12 #12    C5 #5       4.132   -0.068    0.077   -0.145   -7.898  4.174  0.068 
 C12 #12    C9 #9       4.801   -0.043    0.011   -0.054    3.913  4.174  0.068 
 C12 #12    C10 #10     3.642    0.036    0.365   -0.329    3.856  4.174  0.068 
 N1 #13     C1 #1       3.330    0.126    0.541   -0.415  -14.341  3.938  0.070 
 N1 #13     C2 #2       3.528    0.042    0.378   -0.336    7.011  4.055  0.068 
 N2 #14     C3 #3       3.681   -0.037    0.197   -0.234    5.032  4.015  0.066 
 N2 #14     C4 #4       4.246   -0.056    0.022   -0.078  -15.015  3.892  0.069 
 N2 #14     C7 #7       4.192   -0.062    0.038   -0.100    6.529  4.015  0.066 
 N2 #14     C8 #8       2.797    2.476    3.847   -1.371    7.297  4.015  0.066 
 N2 #14     C10 #10     3.674   -0.035    0.202   -0.237   -3.205  4.015  0.066 
 N3 #15     C3 #3       3.528    0.042    0.378   -0.336    7.011  4.055  0.068 
 N3 #15     C4 #4       3.330    0.126    0.541   -0.415  -14.341  3.938  0.070 
 N4 #16     C1 #1       4.246   -0.056    0.022   -0.078  -15.015  3.892  0.069 
 N4 #16     C2 #2       3.681   -0.037    0.197   -0.234    5.032  4.015  0.066 
 N4 #16     C5 #5       2.797    2.477    3.848   -1.371    7.297  4.015  0.066 
 N4 #16     C6 #6       4.192   -0.062    0.038   -0.100    6.529  4.015  0.066 
 N4 #16     C9 #9       3.674   -0.035    0.202   -0.237   -3.205  4.015  0.066 
 H2 #17     C4 #4       3.458   -0.024    0.051   -0.076    3.721  3.633  0.027 
 H2 #17     C9 #9       3.510   -0.016    0.065   -0.082    0.905  3.793  0.025 
 H2 #17     C10 #10     3.956   -0.023    0.014   -0.037    1.072  3.793  0.025 
 H2 #17     C11 #11     2.576    1.122    1.701   -0.578   12.578  3.763  0.025 
 H2 #17     N1 #13      2.918    0.114    0.331   -0.217   -9.348  3.563  0.030 
 H2 #17     N2 #14      2.763    0.220    0.503   -0.283   -7.384  3.489  0.031 
 H3 #18     C1 #1       3.458   -0.024    0.051   -0.076    3.721  3.633  0.027 
 H3 #18     C9 #9       3.956   -0.023    0.014   -0.037    1.072  3.793  0.025 
 H3 #18     C10 #10     3.510   -0.016    0.065   -0.082    0.905  3.793  0.025 
 H3 #18     C12 #12     2.576    1.122    1.701   -0.578   12.578  3.763  0.025 
 H3 #18     N3 #15      2.918    0.114    0.331   -0.217   -9.348  3.563  0.030 
 H3 #18     N4 #16      2.763    0.220    0.503   -0.283   -7.384  3.489  0.031 
 H3 #18     H2 #17      2.383    0.122    0.302   -0.180    2.303  2.970  0.022 
 H5 #19     C4 #4       2.716    0.446    0.807   -0.361    4.719  3.633  0.027 
 H5 #19     C7 #7       3.388   -0.002    0.100   -0.103   -1.630  3.793  0.025 
 H5 #19     C8 #8       3.870   -0.024    0.019   -0.043   -1.906  3.793  0.025 
 H5 #19     C9 #9       3.415   -0.006    0.091   -0.097    0.929  3.793  0.025 
 H5 #19     C12 #12     3.722   -0.025    0.029   -0.054    8.756  3.763  0.025 
 H5 #19     N4 #16      2.476    0.948    1.519   -0.572  -10.964  3.489  0.031 
 H6 #20     C8 #8       3.399   -0.004    0.096   -0.100   -1.625  3.793  0.025 
 H6 #20     C9 #9       3.893   -0.024    0.018   -0.041    1.089  3.793  0.025 
 H6 #20     C10 #10     3.418   -0.007    0.090   -0.097    0.928  3.793  0.025 
 H6 #20     H5 #19      2.459    0.066    0.213   -0.147    2.233  2.970  0.022 
 H7 #21     C5 #5       3.399   -0.004    0.096   -0.100   -1.625  3.793  0.025 
 H7 #21     C9 #9       3.419   -0.007    0.090   -0.097    0.928  3.793  0.025 
 H7 #21     C10 #10     3.893   -0.024    0.018   -0.041    1.089  3.793  0.025 
 H7 #21     H6 #20      2.482    0.053    0.192   -0.139    2.213  2.970  0.022 
 H8 #22     C1 #1       2.716    0.446    0.807   -0.361    4.719  3.633  0.027 
 H8 #22     C5 #5       3.870   -0.024    0.019   -0.043   -1.906  3.793  0.025 
 H8 #22     C6 #6       3.388   -0.002    0.100   -0.103   -1.630  3.793  0.025 
 H8 #22     C10 #10     3.415   -0.006    0.091   -0.097    0.929  3.793  0.025 
 H8 #22     C11 #11     3.722   -0.025    0.029   -0.054    8.756  3.763  0.025 
 H8 #22     N2 #14      2.476    0.948    1.519   -0.572  -10.964  3.489  0.031 
 H8 #22     H7 #21      2.459    0.066    0.213   -0.147    2.233  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


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

 New Subject Molecule:
                                                                       9832115511

 
 
 New Structure Name/Conformational Index: COGDEH

 RING  1 HAS   4 SUBRINGS
      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  3 has  4 PI electrons
 SUBRING  4 has  6 PI electrons
 SUBRING  1 IS AROMATIC
 SUBRING  4 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>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 N1 #1        66    N2 #2        66    N3 #3        65    N4 #4        39
 N5 #5         9    N6 #6         9    C1 #7        63    C2 #8         3
 C3 #9         3    C4 #10        2    C5 #11        2    C6 #12       37
 C7 #13       37    C8 #14       37    C9 #15       37    C10 #16      37
 C11 #17      37    H4 #18        5    H5 #19        5    H8 #20        5
 H9 #21        5    H10 #22       5    H11 #23       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 N1 #1       N5B    N2 #2       N5B    N3 #3       N5A    N4 #4       NPYL
 N5 #5       N=C    N6 #6       N=C    C1 #7       C5A    C2 #8       C=N 
 C3 #9       C=N    C4 #10      C=C    C5 #11      C=C    C6 #12      CB  
 C7 #13      CB     C8 #14      CB     C9 #15      CB     C10 #16     CB  
 C11 #17     CB     H4 #18      HC     H5 #19      HC     H8 #20      HC  
 H9 #21      HC     H10 #22     HC     H11 #23     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 N1 #1     -0.338    N2 #2      0.000    N3 #3     -0.418    N4 #4      0.772
 N5 #5     -0.652    N6 #6     -0.576    C1 #7      0.312    C2 #8      0.436
 C3 #9      0.364    C4 #10    -0.136    C5 #11    -0.178    C6 #12     0.028
 C7 #13     0.086    C8 #14    -0.150    C9 #15    -0.150    C10 #16   -0.150
 C11 #17   -0.150    H4 #18     0.150    H5 #19     0.150    H8 #20     0.150
 H9 #21     0.150    H10 #22    0.150    H11 #23    0.150
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 N1 #1      0.000    N2 #2      0.000    N3 #3      0.000    N4 #4      0.000
 N5 #5      0.000    N6 #6      0.000    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    H4 #18     0.000    H5 #19     0.000    H8 #20     0.000
 H9 #21     0.000    H10 #22    0.000    H11 #23    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)    106.99152
 
 Bond Stretching          2.97279
 Angle Bending            6.66394
 Out-of-Plane Bending     0.00000
 Stretch-Bend             1.12810
 Bond Torsion
     Rotatable Bonds      0.00000
     Ring Bonds          -0.68300
     Total Torsion       -0.68300
 Nonbonded
     vdW Repulsion       58.29671
     vdW Attraction     -26.97733
     Net vdW             31.31939
 Electrostatic           65.59030
 
     RMS gradient =  2.75E-02 Kcal/A
 OPTIMOL>  # anal
 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      N2 #2         66   66     0      1.377    1.368    0.009     0.021     3.874
 N1 #1      C1 #7         66   63     0      1.317    1.313    0.004     0.012     8.326
 N2 #2      N3 #3         66   65     0      1.327    1.323    0.004     0.007     7.243
 N3 #3      N4 #4         65   39     0      1.338    1.339   -0.001     0.001     5.513
 N4 #4      N5 #5         39    9     1      1.353    1.337    0.016     0.080     4.685
 N4 #4      C1 #7         39   63     0      1.386    1.364    0.022     0.211     6.301
 N5 #5      C2 #8          9    3     0      1.302    1.290    0.012     0.100    10.077
 N6 #6      C1 #7          9   63     1      1.361    1.345    0.016     0.121     6.824
 N6 #6      C3 #9          9    3     0      1.304    1.290    0.014     0.141    10.077
 C2 #8      C3 #9          3    3     1      1.535    1.489    0.046     0.608     4.418
 C2 #8      C4 #10         3    2     1      1.478    1.468    0.010     0.032     4.565
 C3 #9      C7 #13         3   37     1      1.481    1.457    0.024     0.179     4.488
 C4 #10     C5 #11         2    2     0      1.336    1.333    0.003     0.008     9.505
 C4 #10     H4 #18         2    5     0      1.085    1.083    0.002     0.001     5.170
 C5 #11     C6 #12         2   37     1      1.463    1.449    0.014     0.071     5.007
 C5 #11     H5 #19         2    5     0      1.087    1.083    0.004     0.006     5.170
 C6 #12     C7 #13        37   37     0      1.401    1.374    0.027     0.277     5.573
 C6 #12     C8 #14        37   37     0      1.401    1.374    0.027     0.280     5.573
 C7 #13     C11 #17       37   37     0      1.401    1.374    0.027     0.285     5.573
 C8 #14     C9 #15        37   37     0      1.397    1.374    0.023     0.207     5.573
 C8 #14     H8 #20        37    5     0      1.088    1.084    0.004     0.007     5.306
 C9 #15     C10 #16       37   37     0      1.393    1.374    0.019     0.141     5.573
 C9 #15     H9 #21        37    5     0      1.088    1.084    0.004     0.006     5.306
 C10 #16    C11 #17       37   37     0      1.394    1.374    0.020     0.159     5.573
 C10 #16    H10 #22       37    5     0      1.088    1.084    0.004     0.005     5.306
 C11 #17    H11 #23       37    5     0      1.088    1.084    0.004     0.007     5.306

      TOTAL BOND STRAIN ENERGY =     2.9728


 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
 -------------------------------------------------------------------------------------------------
 N2   N1 #1      C1    66   66   63    0     106.340    106.735     -0.395      0.005      1.406
 N1   N2 #2      N3    66   66   65    0     111.327    111.306      0.021      0.000      1.932
 N2   N3 #3      N4    66   65   39    0     105.166    106.360     -1.194      0.050      1.589
 N3   N4 #4      N5    65   39    9    1     122.738    122.487      0.251      0.002      1.170
 N3   N4 #4      C1    65   39   63    0     109.903    112.087     -2.184      0.136      1.284
 N5   N4 #4      C1     9   39   63    1     127.360    127.725     -0.365      0.003      0.981
 N4   N5 #5      C2    39    9    3    1     111.838    108.538      3.300      0.326      1.396
 C1   N6 #6      C3    63    9    3    1     115.068    109.989      5.079      0.680      1.247
 N1   C1 #7      N4    66   63   39    0     107.265    110.865     -3.600      0.295      1.012
 N1   C1 #7      N6    66   63    9    1     131.209    133.020     -1.811      0.066      0.912
 N4   C1 #7      N6    39   63    9    1     121.526    121.741     -0.215      0.001      1.068
 N5   C2 #8      C3     9    3    3    1     122.872    115.704      7.168      1.123      1.050
 N5   C2 #8      C4     9    3    2    1     119.509    122.253     -2.744      0.140      0.831
 C3   C2 #8      C4     3    3    2    2     117.619    113.239      4.380      0.390      0.957
 N6   C3 #9      C2     9    3    3    1     121.337    115.704      5.633      0.702      1.050
 N6   C3 #9      C7     9    3   37    1     120.736    119.569      1.167      0.030      0.997
 C2   C3 #9      C7     3    3   37    2     117.927    114.949      2.978      0.177      0.932
 C2   C4 #10     C5     3    2    2    1     121.180    111.297      9.883      1.086      0.545
 C2   C4 #10     H4     3    2    5    1     116.967    117.291     -0.324      0.001      0.487
 C5   C4 #10     H4     2    2    5    0     121.854    121.004      0.850      0.008      0.535
 C4   C5 #11     C6     2    2   37    1     122.529    117.508      5.021      0.319      0.598
 C4   C5 #11     H5     2    2    5    0     119.566    121.004     -1.438      0.024      0.535
 C6   C5 #11     H5    37    2    5    1     117.905    117.423      0.482      0.002      0.491
 C5   C6 #12     C7     2   37   37    1     121.443    119.695      1.748      0.047      0.712
 C5   C6 #12     C8     2   37   37    1     119.614    119.695     -0.081      0.000      0.712
 C7   C6 #12     C8    37   37   37    0     118.943    119.977     -1.034      0.016      0.669
 C3   C7 #13     C6     3   37   37    1     119.303    114.475      4.828      0.394      0.798
 C3   C7 #13     C11    3   37   37    1     120.177    114.475      5.702      0.546      0.798
 C6   C7 #13     C11   37   37   37    0     120.520    119.977      0.543      0.004      0.669
 C6   C8 #14     C9    37   37   37    0     120.508    119.977      0.531      0.004      0.669
 C6   C8 #14     H8    37   37    5    0     120.801    120.571      0.230      0.001      0.563
 C9   C8 #14     H8    37   37    5    0     118.692    120.571     -1.879      0.044      0.563
 C8   C9 #15     C10   37   37   37    0     120.172    119.977      0.195      0.001      0.669
 C8   C9 #15     H9    37   37    5    0     119.952    120.571     -0.619      0.005      0.563
 C10  C9 #15     H9    37   37    5    0     119.876    120.571     -0.695      0.006      0.563
 C9   C10 #16    C11   37   37   37    0     119.919    119.977     -0.058      0.000      0.669
 C9   C10 #16    H10   37   37    5    0     120.116    120.571     -0.455      0.003      0.563
 C11  C10 #16    H10   37   37    5    0     119.965    120.571     -0.606      0.005      0.563
 C7   C11 #17    C10   37   37   37    0     119.939    119.977     -0.038      0.000      0.669
 C7   C11 #17    H11   37   37    5    0     120.787    120.571      0.216      0.001      0.563
 C10  C11 #17    H11   37   37    5    0     119.274    120.571     -1.297      0.021      0.563

     TOTAL ANGLE STRAIN ENERGY =     6.6639


 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
 -------------------------------------------------------------------------------------------------
 N2   N1 #1      C1    66   66   63    0     106.340     -0.395      0.009     -0.001      0.077
 C1   N1 #1      N2    63   66   66    0     106.340     -0.395      0.004     -0.001      0.234
 N1   N2 #2      N3    66   66   65    0     111.327      0.021      0.009      0.000      0.101
 N3   N2 #2      N1    65   66   66    0     111.327      0.021      0.004      0.000      0.199
 N2   N3 #3      N4    66   65   39    0     105.166     -1.194      0.004     -0.003      0.258
 N4   N3 #3      N2    39   65   66    0     105.166     -1.194     -0.001      0.001      0.397
 N3   N4 #4      N5    65   39    9    1     122.738      0.251     -0.001      0.000      0.300
 N5   N4 #4      N3     9   39   65    1     122.738      0.251      0.016      0.003      0.300
 N3   N4 #4      C1    65   39   63    0     109.903     -2.184     -0.001      0.003      0.506
 C1   N4 #4      N3    63   39   65    0     109.903     -2.184      0.022     -0.090      0.741
 N5   N4 #4      C1     9   39   63    1     127.360     -0.365      0.016     -0.004      0.300
 C1   N4 #4      N5    63   39    9    1     127.360     -0.365      0.022     -0.006      0.300
 N4   N5 #5      C2    39    9    3    2     111.838      3.300      0.016      0.039      0.300
 C2   N5 #5      N4     3    9   39    2     111.838      3.300      0.012      0.030      0.300
 C1   N6 #6      C3    63    9    3    2     115.068      5.079      0.016      0.061      0.300
 C3   N6 #6      C1     3    9   63    2     115.068      5.079      0.014      0.054      0.300
 N1   C1 #7      N4    66   63   39    0     107.265     -3.600      0.004     -0.021      0.525
 N4   C1 #7      N1    39   63   66    0     107.265     -3.600      0.022     -0.087      0.436
 N1   C1 #7      N6    66   63    9    1     131.209     -1.811      0.004     -0.006      0.300
 N6   C1 #7      N1     9   63   66    1     131.209     -1.811      0.016     -0.022      0.300
 N4   C1 #7      N6    39   63    9    1     121.526     -0.215      0.022     -0.004      0.300
 N6   C1 #7      N4     9   63   39    1     121.526     -0.215      0.016     -0.003      0.300
 N5   C2 #8      C3     9    3    3    1     122.872      7.168      0.012      0.064      0.300
 C3   C2 #8      N5     3    3    9    1     122.872      7.168      0.046      0.247      0.300
 N5   C2 #8      C4     9    3    2    1     119.509     -2.744      0.012     -0.050      0.610
 C4   C2 #8      N5     2    3    9    1     119.509     -2.744      0.010     -0.016      0.227
 C3   C2 #8      C4     3    3    2    3     117.619      4.380      0.046      0.151      0.300
 C4   C2 #8      C3     2    3    3    3     117.619      4.380      0.010      0.033      0.300
 N6   C3 #9      C2     9    3    3    1     121.337      5.633      0.014      0.060      0.300
 C2   C3 #9      N6     3    3    9    1     121.337      5.633      0.046      0.194      0.300
 N6   C3 #9      C7     9    3   37    2     120.736      1.167      0.014      0.012      0.300
 C7   C3 #9      N6    37    3    9    2     120.736      1.167      0.024      0.021      0.300
 C2   C3 #9      C7     3    3   37    3     117.927      2.978      0.046      0.103      0.300
 C7   C3 #9      C2    37    3    3    3     117.927      2.978      0.024      0.054      0.300
 C2   C4 #10     C5     3    2    2    2     121.180      9.883      0.010      0.028      0.112
 C5   C4 #10     C2     2    2    3    2     121.180      9.883      0.003      0.013      0.155
 C2   C4 #10     H4     3    2    5    1     116.967     -0.324      0.010     -0.002      0.264
 H4   C4 #10     C2     5    2    3    1     116.967     -0.324      0.002      0.000      0.156
 C5   C4 #10     H4     2    2    5    0     121.854      0.850      0.003      0.002      0.207
 H4   C4 #10     C5     5    2    2    0     121.854      0.850      0.002      0.001      0.157
 C4   C5 #11     C6     2    2   37    2     122.529      5.021      0.003      0.006      0.143
 C6   C5 #11     C4    37    2    2    2     122.529      5.021      0.014      0.031      0.172
 C4   C5 #11     H5     2    2    5    0     119.566     -1.438      0.003     -0.003      0.207
 H5   C5 #11     C4     5    2    2    0     119.566     -1.438      0.004     -0.002      0.157
 C6   C5 #11     H5    37    2    5    2     117.905      0.482      0.014      0.005      0.288
 H5   C5 #11     C6     5    2   37    2     117.905      0.482      0.004      0.001      0.153
 C5   C6 #12     C7     2   37   37    1     121.443      1.748      0.014      0.020      0.321
 C7   C6 #12     C5    37   37    2    1     121.443      1.748      0.027      0.028      0.235
 C5   C6 #12     C8     2   37   37    1     119.614     -0.081      0.014     -0.001      0.321
 C8   C6 #12     C5    37   37    2    1     119.614     -0.081      0.027     -0.001      0.235
 C7   C6 #12     C8    37   37   37    0     118.943     -1.034      0.027      0.029     -0.411
 C8   C6 #12     C7    37   37   37    0     118.943     -1.034      0.027      0.029     -0.411
 C3   C7 #13     C6     3   37   37    1     119.303      4.828      0.024      0.052      0.179
 C6   C7 #13     C3    37   37    3    1     119.303      4.828      0.027      0.071      0.217
 C3   C7 #13     C11    3   37   37    1     120.177      5.702      0.024      0.062      0.179
 C11  C7 #13     C3    37   37    3    1     120.177      5.702      0.027      0.085      0.217
 C6   C7 #13     C11   37   37   37    0     120.520      0.543      0.027     -0.015     -0.411
 C11  C7 #13     C6    37   37   37    0     120.520      0.543      0.027     -0.015     -0.411
 C6   C8 #14     C9    37   37   37    0     120.508      0.531      0.027     -0.015     -0.411
 C9   C8 #14     C6    37   37   37    0     120.508      0.531      0.023     -0.013     -0.411
 C6   C8 #14     H8    37   37    5    0     120.801      0.230      0.027      0.004      0.250
 H8   C8 #14     C6     5   37   37    0     120.801      0.230      0.004      0.001      0.279
 C9   C8 #14     H8    37   37    5    0     118.692     -1.879      0.023     -0.027      0.250
 H8   C8 #14     C9     5   37   37    0     118.692     -1.879      0.004     -0.006      0.279
 C8   C9 #15     C10   37   37   37    0     120.172      0.195      0.023     -0.005     -0.411
 C10  C9 #15     C8    37   37   37    0     120.172      0.195      0.019     -0.004     -0.411
 C8   C9 #15     H9    37   37    5    0     119.952     -0.619      0.023     -0.009      0.250
 H9   C9 #15     C8     5   37   37    0     119.952     -0.619      0.004     -0.002      0.279
 C10  C9 #15     H9    37   37    5    0     119.876     -0.695      0.019     -0.008      0.250
 H9   C9 #15     C10    5   37   37    0     119.876     -0.695      0.004     -0.002      0.279
 C9   C10 #16    C11   37   37   37    0     119.919     -0.058      0.019      0.001     -0.411
 C11  C10 #16    C9    37   37   37    0     119.919     -0.058      0.020      0.001     -0.411
 C9   C10 #16    H10   37   37    5    0     120.116     -0.455      0.019     -0.005      0.250
 H10  C10 #16    C9     5   37   37    0     120.116     -0.455      0.004     -0.001      0.279
 C11  C10 #16    H10   37   37    5    0     119.965     -0.606      0.020     -0.008      0.250
 H10  C10 #16    C11    5   37   37    0     119.965     -0.606      0.004     -0.002      0.279
 C7   C11 #17    C10   37   37   37    0     119.939     -0.038      0.027      0.001     -0.411
 C10  C11 #17    C7    37   37   37    0     119.939     -0.038      0.020      0.001     -0.411
 C7   C11 #17    H11   37   37    5    0     120.787      0.216      0.027      0.004      0.250
 H11  C11 #17    C7     5   37   37    0     120.787      0.216      0.004      0.001      0.279
 C10  C11 #17    H11   37   37    5    0     119.274     -1.297      0.020     -0.017      0.250
 H11  C11 #17    C10    5   37   37    0     119.274     -1.297      0.004     -0.004      0.279

     TOTAL STRETCH-BEND STRAIN ENERGY =     1.1281


 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
 --------------------------------------------------------------------------------
 N3   N4   N5   C1 #7         65 39  9 63         0.000       0.000      0.020
 N3   N4   C1   N5 #5         65 39 63  9         0.000       0.000      0.020
 N5   N4   C1   N3 #3          9 39 63 65         0.000       0.000      0.020
 N1   C1   N4   N6 #6         66 63 39  9         0.000       0.000      0.050
 N1   C1   N6   N4 #4         66 63  9 39         0.000       0.000      0.050
 N4   C1   N6   N1 #1         39 63  9 66         0.000       0.000      0.050
 N5   C2   C3   C4 #10         9  3  3  2         0.000       0.000      0.130
 N5   C2   C4   C3 #9          9  3  2  3         0.000       0.000      0.130
 C3   C2   C4   N5 #5          3  3  2  9         0.000       0.000      0.130
 N6   C3   C2   C7 #13         9  3  3 37         0.000       0.000      0.130
 N6   C3   C7   C2 #8          9  3 37  3         0.000       0.000      0.130
 C2   C3   C7   N6 #6          3  3 37  9         0.000       0.000      0.130
 C2   C4   C5   H4 #18         3  2  2  5         0.000       0.000      0.012
 C2   C4   H4   C5 #11         3  2  5  2         0.000       0.000      0.012
 C5   C4   H4   C2 #8          2  2  5  3         0.000       0.000      0.012
 C4   C5   C6   H5 #19         2  2 37  5         0.000       0.000      0.017
 C4   C5   H5   C6 #12         2  2  5 37         0.000       0.000      0.017
 C6   C5   H5   C4 #10        37  2  5  2         0.000       0.000      0.017
 C5   C6   C7   C8 #14         2 37 37 37         0.000       0.000      0.031
 C5   C6   C8   C7 #13         2 37 37 37         0.000       0.000      0.031
 C7   C6   C8   C5 #11        37 37 37  2         0.000       0.000      0.031
 C3   C7   C6   C11 #17        3 37 37 37         0.000       0.000      0.027
 C3   C7   C11  C6 #12         3 37 37 37         0.000       0.000      0.027
 C6   C7   C11  C3 #9         37 37 37  3         0.000       0.000      0.027
 C6   C8   C9   H8 #20        37 37 37  5         0.000       0.000      0.015
 C6   C8   H8   C9 #15        37 37  5 37         0.000       0.000      0.015
 C9   C8   H8   C6 #12        37 37  5 37         0.000       0.000      0.015
 C8   C9   C10  H9 #21        37 37 37  5         0.000       0.000      0.015
 C8   C9   H9   C10 #16       37 37  5 37         0.000       0.000      0.015
 C10  C9   H9   C8 #14        37 37  5 37         0.000       0.000      0.015
 C9   C10  C11  H10 #22       37 37 37  5         0.000       0.000      0.015
 C9   C10  H10  C11 #17       37 37  5 37         0.000       0.000      0.015
 C11  C10  H10  C9 #15        37 37  5 37         0.000       0.000      0.015
 C7   C11  C10  H11 #23       37 37 37  5         0.000       0.000      0.015
 C7   C11  H11  C10 #16       37 37  5 37         0.000       0.000      0.015
 C10  C11  H11  C7 #13        37 37  5 37         0.000       0.000      0.015

     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
 ------------------------------------------------------------------------------------------------------
 N1   N2 #2      N3 #3      N4       66  66  65  39     0       0.001     0.000   0.000   7.000   0.000
 N1   C1 #7      N4 #4      N3       66  63  39  65     0       0.002     0.000   0.000   4.000   0.000
 N1   C1 #7      N4 #4      N5       66  63  39   9     0     180.000     0.000   0.000   4.000   0.000
 N1   C1 #7      N6 #6      C3       66  63   9   3     1     179.998     0.000   0.000   1.800   0.000
 N2   N1 #1      C1 #7      N4       66  66  63  39     0      -0.001     0.000   0.000   7.000   0.000
 N2   N1 #1      C1 #7      N6       66  66  63   9     0     179.998     0.000   0.000   7.000   0.000
 N2   N3 #3      N4 #4      N5       66  65  39   9     0    -180.000     0.000   0.000   4.000   0.000
 N2   N3 #3      N4 #4      C1       66  65  39  63     0      -0.002     0.000   0.000   4.000   0.000
 N3   N2 #2      N1 #1      C1       65  66  66  63     0       0.000     0.000   0.000   7.000   0.000
 N3   N4 #4      N5 #5      C2       65  39   9   3     1     179.999     0.000   0.000   6.000   0.000
 N3   N4 #4      C1 #7      N6       65  39  63   9     0    -179.997     0.000   0.000   4.000   0.000
 N4   N5 #5      C2 #8      C3       39   9   3   3     0       0.000     0.000   0.000  16.000   0.000
 N4   N5 #5      C2 #8      C4       39   9   3   2     0    -179.999     0.000   0.000  16.000   0.000
 N4   C1 #7      N6 #6      C3       39  63   9   3     1      -0.003     0.000   0.000   1.800   0.000
 N5   N4 #4      C1 #7      N6        9  39  63   9     0       0.001     0.000   0.000   4.000   0.000
 N5   C2 #8      C3 #9      N6        9   3   3   9     1      -0.002     0.000   0.000   0.600   0.000
 N5   C2 #8      C3 #9      C7        9   3   3  37     1    -179.999     0.000   0.000   0.600   0.000
 N5   C2 #8      C4 #10     C5        9   3   2   2     1    -179.999     0.000   0.296   1.514   0.481
 N5   C2 #8      C4 #10     H4        9   3   2   5     1      -0.002    -0.760  -0.290   1.519  -0.470
 N6   C3 #9      C2 #8      C4        9   3   3   2     1     179.997     0.000   0.000   0.600   0.000
 N6   C3 #9      C7 #13     C6        9   3  37  37     1    -179.998     0.000   0.000   2.500   0.000
 N6   C3 #9      C7 #13     C11       9   3  37  37     1       0.003     0.000   0.000   2.500   0.000
 C1   N4 #4      N5 #5      C2       63  39   9   3     1       0.001     0.000   0.000   6.000   0.000
 C1   N6 #6      C3 #9      C2       63   9   3   3     0       0.003     0.000   0.000  16.000   0.000
 C1   N6 #6      C3 #9      C7       63   9   3  37     0    -180.000     0.000   0.000  16.000   0.000
 C2   C3 #9      C7 #13     C6        3   3  37  37     1       0.000     0.000   0.000   2.500   0.000
 C2   C3 #9      C7 #13     C11       3   3  37  37     1    -180.000     0.000   0.000   2.500   0.000
 C2   C4 #10     C5 #11     C6        3   2   2  37     0      -0.002     0.000   0.000  12.000   0.000
 C2   C4 #10     C5 #11     H5        3   2   2   5     0     179.999     0.000   0.000  12.000   0.000
 C3   C2 #8      C4 #10     C5        3   3   2   2     1       0.001     0.000   0.000   2.500   0.000
 C3   C2 #8      C4 #10     H4        3   3   2   5     1     179.999     0.000   0.000   2.500   0.000
 C3   C7 #13     C6 #12     C5        3  37  37   2     0      -0.001     0.000   0.000   7.000   0.000
 C3   C7 #13     C6 #12     C8        3  37  37  37     0    -179.999     0.000   0.000   7.000   0.000
 C3   C7 #13     C11 #17    C10       3  37  37  37     0    -180.000     0.000   0.000   7.000   0.000
 C3   C7 #13     C11 #17    H11       3  37  37   5     0      -0.001     0.000   0.000   7.000   0.000
 C4   C2 #8      C3 #9      C7        2   3   3  37     1       0.000     0.000   0.000   0.600   0.000
 C4   C5 #11     C6 #12     C7        2   2  37  37     1       0.002     0.434   0.000   1.542   0.434
 C4   C5 #11     C6 #12     C8        2   2  37  37     1     180.000     0.000   0.000   1.542   0.434
 C5   C6 #12     C7 #13     C11       2  37  37  37     0     179.999     0.000   0.000   7.000   0.000
 C5   C6 #12     C8 #14     C9        2  37  37  37     0    -179.998     0.000   0.000   7.000   0.000
 C5   C6 #12     C8 #14     H8        2  37  37   5     0       0.001     0.000   0.000   7.000   0.000
 C6   C5 #11     C4 #10     H4       37   2   2   5     0     180.000     0.000   0.000  12.000   0.000
 C6   C7 #13     C11 #17    C10      37  37  37  37     0       0.001     0.000   0.000   7.000   0.000
 C6   C7 #13     C11 #17    H11      37  37  37   5     0     179.999     0.000   0.000   7.000   0.000
 C6   C8 #14     C9 #15     C10      37  37  37  37     0      -0.002     0.000   0.000   7.000   0.000
 C6   C8 #14     C9 #15     H9       37  37  37   5     0    -179.997     0.000   0.000   7.000   0.000
 C7   C6 #12     C5 #11     H5       37  37   2   5     1    -179.999     0.000   0.000   1.308  -0.357
 C7   C6 #12     C8 #14     C9       37  37  37  37     0       0.000     0.000   0.000   7.000   0.000
 C7   C6 #12     C8 #14     H8       37  37  37   5     0     179.999     0.000   0.000   7.000   0.000
 C7   C11 #17    C10 #16    C9       37  37  37  37     0      -0.003     0.000   0.000   7.000   0.000
 C7   C11 #17    C10 #16    H10      37  37  37   5     0     180.000     0.000   0.000   7.000   0.000
 C8   C6 #12     C5 #11     H5       37  37   2   5     1      -0.001    -0.357   0.000   1.308  -0.357
 C8   C6 #12     C7 #13     C11      37  37  37  37     0       0.001     0.000   0.000   7.000   0.000
 C8   C9 #15     C10 #16    C11      37  37  37  37     0       0.004     0.000   0.000   7.000   0.000
 C8   C9 #15     C10 #16    H10      37  37  37   5     0    -179.999     0.000   0.000   7.000   0.000
 C9   C10 #16    C11 #17    H11      37  37  37   5     0     179.998     0.000   0.000   7.000   0.000
 C10  C9 #15     C8 #14     H8       37  37  37   5     0     179.998     0.000   0.000   7.000   0.000
 C11  C10 #16    C9 #15     H9       37  37  37   5     0     179.999     0.000   0.000   7.000   0.000
 H4   C4 #10     C5 #11     H5        5   2   2   5     0       0.001     0.000   0.000  12.000   0.000
 H8   C8 #14     C9 #15     H9        5  37  37   5     0       0.003     0.000   0.000   7.000   0.000
 H9   C9 #15     C10 #16    H10       5  37  37   5     0      -0.004     0.000   0.000   7.000   0.000
 H10  C10 #16    C11 #17    H11       5  37  37   5     0       0.001     0.000   0.000   7.000   0.000

   TOTAL TORSION STRAIN ENERGY =    -0.6830


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

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    96.910    31.319    58.297   -26.977    65.590     0.000

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 N5 #5      N1 #1       3.492   -0.059    0.153   -0.212   15.501  3.709  0.071 
 N5 #5      N2 #2       3.418   -0.044    0.199   -0.243    0.000  3.709  0.071 
 N6 #6      N2 #2       3.502   -0.060    0.147   -0.208    0.000  3.709  0.071 
 N6 #6      N3 #3       3.516   -0.038    0.217   -0.256   16.814  3.841  0.072 
 N6 #6      N5 #5       2.920    0.774    1.555   -0.781   31.496  3.789  0.072 
 C2 #8      N1 #1       3.955   -0.064    0.043   -0.107  -12.211  3.823  0.067 
 C2 #8      N2 #2       4.286   -0.048    0.015   -0.063    0.000  3.823  0.067 
 C2 #8      N3 #3       3.464    0.020    0.341   -0.321  -12.904  3.938  0.070 
 C2 #8      C1 #7       2.680    4.650    6.702   -2.052   12.418  4.095  0.067 
 C3 #9      N1 #1       3.529   -0.043    0.182   -0.225   -8.559  3.823  0.067 
 C3 #9      N2 #2       4.334   -0.046    0.013   -0.058    0.000  3.823  0.067 
 C3 #9      N3 #3       3.958   -0.070    0.065   -0.135  -12.600  3.938  0.070 
 C3 #9      N4 #4       2.638    4.345    6.334   -1.989   26.007  3.984  0.070 
 C4 #10     N4 #4       3.588    0.027    0.353   -0.326   -7.162  4.095  0.069 
 C4 #10     N6 #6       3.778   -0.054    0.143   -0.197    5.082  4.015  0.066 
 C4 #10     C1 #7       4.154   -0.068    0.076   -0.144   -3.347  4.193  0.068 
 C5 #11     N4 #4       4.651   -0.047    0.013   -0.060   -9.724  4.095  0.069 
 C5 #11     N5 #5       3.617   -0.018    0.244   -0.262    7.899  4.015  0.066 
 C5 #11     N6 #6       4.194   -0.062    0.038   -0.100    8.041  4.015  0.066 
 C5 #11     C3 #9       2.890    2.168    3.441   -1.273   -5.499  4.095  0.067 
 C6 #12     N5 #5       4.190   -0.062    0.038   -0.100   -1.450  4.015  0.066 
 C6 #12     N6 #6       3.676   -0.036    0.200   -0.236   -1.093  4.015  0.066 
 C6 #12     C1 #7       4.734   -0.047    0.014   -0.061    0.616  4.193  0.068 
 C6 #12     C2 #8       2.889    2.175    3.450   -1.275    1.048  4.095  0.067 
 C7 #13     N4 #4       4.115   -0.069    0.065   -0.134    5.303  4.095  0.069 
 C7 #13     N5 #5       3.793   -0.056    0.136   -0.193   -3.643  4.015  0.066 
 C7 #13     C1 #7       3.638    0.049    0.390   -0.342    1.819  4.193  0.068 
 C7 #13     C4 #10      2.914    2.595    4.017   -1.422   -0.982  4.193  0.068 
 C8 #14     C2 #8       4.289   -0.062    0.037   -0.099   -5.000  4.095  0.067 
 C8 #14     C3 #9       3.768   -0.040    0.190   -0.230   -3.559  4.095  0.067 
 C8 #14     C4 #10      3.710    0.009    0.310   -0.301    1.347  4.193  0.068 
 C9 #15     C3 #9       4.270   -0.063    0.039   -0.102   -4.195  4.095  0.067 
 C9 #15     C5 #11      3.763   -0.013    0.261   -0.275    1.748  4.193  0.068 
 C9 #15     C7 #13      2.789    4.046    5.925   -1.878   -1.134  4.193  0.068 
 C10 #16    N6 #6       4.247   -0.060    0.032   -0.092    6.677  4.015  0.066 
 C10 #16    C3 #9       3.777   -0.042    0.184   -0.227   -3.551  4.095  0.067 
 C10 #16    C5 #11      4.272   -0.067    0.053   -0.120    2.056  4.193  0.068 
 C10 #16    C6 #12      2.809    3.772    5.567   -1.794   -0.371  4.193  0.068 
 C11 #17    N6 #6       2.854    1.986    3.191   -1.206    7.411  4.015  0.066 
 C11 #17    C1 #7       4.212   -0.068    0.064   -0.132   -3.652  4.193  0.068 
 C11 #17    C2 #8       3.876   -0.058    0.134   -0.191   -4.144  4.095  0.067 
 C11 #17    C4 #10      4.314   -0.066    0.047   -0.113    1.548  4.193  0.068 
 C11 #17    C5 #11      3.782   -0.020    0.246   -0.266    1.739  4.193  0.068 
 C11 #17    C8 #14      2.791    4.015    5.883   -1.869    1.973  4.193  0.068 
 H4 #18     N5 #5       2.616    0.486    0.887   -0.402   -9.135  3.489  0.031 
 H4 #18     C3 #9       3.550   -0.027    0.037   -0.064    3.775  3.633  0.027 
 H4 #18     C6 #12      3.451   -0.011    0.080   -0.091    0.303  3.793  0.025 
 H4 #18     C7 #13      3.998   -0.022    0.012   -0.035    1.061  3.793  0.025 
 H5 #19     C2 #8       3.441   -0.024    0.054   -0.078    4.661  3.633  0.027 
 H5 #19     C7 #13      3.457   -0.012    0.078   -0.090    0.918  3.793  0.025 
 H5 #19     C8 #14      2.677    0.795    1.262   -0.467   -2.055  3.793  0.025 
 H5 #19     H4 #18      2.445    0.074    0.227   -0.152    2.246  2.970  0.022 
 H8 #20     C4 #10      4.037   -0.022    0.011   -0.033   -1.653  3.793  0.025 
 H8 #20     C5 #11      2.703    0.714    1.153   -0.439   -2.421  3.793  0.025 
 H8 #20     C7 #13      3.409   -0.006    0.093   -0.099    0.931  3.793  0.025 
 H8 #20     C10 #16     3.395   -0.004    0.098   -0.101   -1.627  3.793  0.025 
 H8 #20     C11 #17     3.879   -0.024    0.018   -0.042   -1.902  3.793  0.025 
 H8 #20     H5 #19      2.444    0.075    0.228   -0.153    2.996  2.970  0.022 
 H9 #21     C6 #12      3.414   -0.006    0.091   -0.098    0.306  3.793  0.025 
 H9 #21     C7 #13      3.877   -0.024    0.019   -0.043    1.094  3.793  0.025 
 H9 #21     C11 #17     3.399   -0.004    0.096   -0.101   -1.625  3.793  0.025 
 H9 #21     H8 #20      2.463    0.064    0.209   -0.146    2.230  2.970  0.022 
 H10 #22    C6 #12      3.897   -0.024    0.017   -0.041    0.358  3.793  0.025 
 H10 #22    C7 #13      3.407   -0.005    0.094   -0.099    0.932  3.793  0.025 
 H10 #22    C8 #14      3.405   -0.005    0.094   -0.099   -1.622  3.793  0.025 
 H10 #22    H9 #21      2.481    0.054    0.193   -0.139    2.214  2.970  0.022 
 H11 #23    N6 #6       2.547    0.682    1.160   -0.477  -11.049  3.489  0.031 
 H11 #23    C1 #7       3.862   -0.024    0.020   -0.044    3.979  3.793  0.025 
 H11 #23    C3 #9       2.725    0.427    0.781   -0.353    4.898  3.633  0.027 
 H11 #23    C6 #12      3.423   -0.008    0.088   -0.096    0.305  3.793  0.025 
 H11 #23    C8 #14      3.879   -0.024    0.018   -0.042   -1.902  3.793  0.025 
 H11 #23    C9 #15      3.395   -0.003    0.098   -0.101   -1.627  3.793  0.025 
 H11 #23    H10 #22     2.470    0.060    0.203   -0.143    2.224  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


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

 New Subject Molecule:
                                                                       9832115511

 
 
 New Structure Name/Conformational Index: COGYAY

 RING  1 HAS   1 SUBRINGS
      PI PAIR ON SP2-N           3
 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>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 CL1 #1       12    N1 #2        65    N2 #3        39    N3 #4        65
 C4 #5        64    C5 #6        64    C6 #7        37    C7 #8        37
 C8 #9        37    C9 #10       37    C10 #11      37    C11 #12      37
 H1 #13        5    H2 #14        5    H3 #15        5    H4 #16        5
 H5 #17        5    H6 #18        5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 CL1 #1      CL     N1 #2       N5A    N2 #3       NPYL   N3 #4       N5A 
 C4 #5       C5B    C5 #6       C5B    C6 #7       CB     C7 #8       CB  
 C8 #9       CB     C9 #10      CB     C10 #11     CB     C11 #12     CB  
 H1 #13      HC     H2 #14      HC     H3 #15      HC     H4 #16      HC  
 H5 #17      HC     H6 #18      HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 CL1 #1    -0.123    N1 #2     -0.707    N2 #3      0.859    N3 #4     -0.707
 C4 #5      0.412    C5 #6      0.139    C6 #7     -0.023    C7 #8     -0.150
 C8 #9     -0.150    C9 #10    -0.150    C10 #11   -0.150    C11 #12   -0.150
 H1 #13     0.150    H2 #14     0.150    H3 #15     0.150    H4 #16     0.150
 H5 #17     0.150    H6 #18     0.150
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 CL1 #1     0.000    N1 #2      0.000    N2 #3      0.000    N3 #4      0.000
 C4 #5      0.000    C5 #6      0.000    C6 #7      0.000    C7 #8      0.000
 C8 #9      0.000    C9 #10     0.000    C10 #11    0.000    C11 #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
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     39.56560
 
 Bond Stretching          2.41900
 Angle Bending            2.48668
 Out-of-Plane Bending     0.00000
 Stretch-Bend             0.26562
 Bond Torsion
     Rotatable Bonds      0.00000
     Ring Bonds           0.00000
     Total Torsion        0.00000
 Nonbonded
     vdW Repulsion       35.07531
     vdW Attraction     -16.61749
     Net vdW             18.45782
 Electrostatic           15.93648
 
     RMS gradient =  2.29E-02 Kcal/A
 OPTIMOL>  # anal
 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
 ----------------------------------------------------------------------------------------
 CL1 #1     C4 #5         12   64     0      1.687    1.699   -0.012     0.038     3.649
 N1 #2      N2 #3         65   39     0      1.366    1.339    0.027     0.277     5.513
 N1 #2      C5 #6         65   64     0      1.336    1.335    0.001     0.000     8.258
 N2 #3      N3 #4         39   65     0      1.362    1.339    0.023     0.193     5.513
 N2 #3      C6 #7         39   37     1      1.419    1.388    0.031     0.376     5.650
 N3 #4      C4 #5         65   64     0      1.331    1.335   -0.004     0.007     8.258
 C4 #5      C5 #6         64   64     0      1.395    1.418   -0.023     0.167     4.313
 C5 #6      H1 #13        64    5     0      1.080    1.080    0.000     0.000     5.506
 C6 #7      C7 #8         37   37     0      1.403    1.374    0.029     0.309     5.573
 C6 #7      C11 #12       37   37     0      1.402    1.374    0.028     0.306     5.573
 C7 #8      C8 #9         37   37     0      1.396    1.374    0.022     0.193     5.573
 C7 #8      H2 #14        37    5     0      1.088    1.084    0.004     0.007     5.306
 C8 #9      C9 #10        37   37     0      1.395    1.374    0.021     0.166     5.573
 C8 #9      H3 #15        37    5     0      1.087    1.084    0.003     0.004     5.306
 C9 #10     C10 #11       37   37     0      1.395    1.374    0.021     0.167     5.573
 C9 #10     H4 #16        37    5     0      1.087    1.084    0.003     0.004     5.306
 C10 #11    C11 #12       37   37     0      1.396    1.374    0.022     0.193     5.573
 C10 #11    H5 #17        37    5     0      1.087    1.084    0.003     0.004     5.306
 C11 #12    H6 #18        37    5     0      1.088    1.084    0.004     0.007     5.306

      TOTAL BOND STRAIN ENERGY =     2.4190


 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
 -------------------------------------------------------------------------------------------------
 N2   N1 #2      C5    39   65   64    0     102.003    101.550      0.453      0.008      1.738
 N1   N2 #3      N3    65   39   65    0     115.873    116.898     -1.025      0.034      1.462
 N1   N2 #3      C6    65   39   37    1     122.054    121.090      0.964      0.022      1.080
 N3   N2 #3      C6    65   39   37    1     122.074    121.090      0.984      0.023      1.080
 N2   N3 #4      C4    39   65   64    0     101.934    101.550      0.384      0.006      1.738
 CL1  C4 #5      N3    12   64   65    0     122.149    120.198      1.951      0.084      1.020
 CL1  C4 #5      C5    12   64   64    0     127.444    124.058      3.386      0.213      0.869
 N3   C4 #5      C5    65   64   64    0     110.408    113.570     -3.162      0.205      0.916
 N1   C5 #6      C4    65   64   64    0     109.782    113.570     -3.788      0.296      0.916
 N1   C5 #6      H1    65   64    5    0     120.312    118.412      1.900      0.052      0.664
 C4   C5 #6      H1    64   64    5    0     129.905    127.405      2.500      0.074      0.546
 N2   C6 #7      C7    39   37   37    1     120.096    114.622      5.474      0.681      1.078
 N2   C6 #7      C11   39   37   37    1     120.106    114.622      5.484      0.684      1.078
 C7   C6 #7      C11   37   37   37    0     119.798    119.977     -0.179      0.000      0.669
 C6   C7 #8      C8    37   37   37    0     119.909    119.977     -0.068      0.000      0.669
 C6   C7 #8      H2    37   37    5    0     121.163    120.571      0.592      0.004      0.563
 C8   C7 #8      H2    37   37    5    0     118.928    120.571     -1.643      0.034      0.563
 C7   C8 #9      C9    37   37   37    0     120.125    119.977      0.148      0.000      0.669
 C7   C8 #9      H3    37   37    5    0     119.905    120.571     -0.666      0.006      0.563
 C9   C8 #9      H3    37   37    5    0     119.970    120.571     -0.601      0.004      0.563
 C8   C9 #10     C10   37   37   37    0     120.133    119.977      0.156      0.000      0.669
 C8   C9 #10     H4    37   37    5    0     119.930    120.571     -0.641      0.005      0.563
 C10  C9 #10     H4    37   37    5    0     119.936    120.571     -0.635      0.005      0.563
 C9   C10 #11    C11   37   37   37    0     120.119    119.977      0.142      0.000      0.669
 C9   C10 #11    H5    37   37    5    0     119.967    120.571     -0.604      0.005      0.563
 C11  C10 #11    H5    37   37    5    0     119.913    120.571     -0.658      0.005      0.563
 C6   C11 #12    C10   37   37   37    0     119.916    119.977     -0.061      0.000      0.669
 C6   C11 #12    H6    37   37    5    0     121.142    120.571      0.571      0.004      0.563
 C10  C11 #12    H6    37   37    5    0     118.942    120.571     -1.629      0.033      0.563

     TOTAL ANGLE STRAIN ENERGY =     2.4867


 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
 -------------------------------------------------------------------------------------------------
 N2   N1 #2      C5    39   65   64    0     102.003      0.453      0.027      0.016      0.528
 C5   N1 #2      N2    64   65   39    0     102.003      0.453      0.001      0.000      0.644
 N1   N2 #3      N3    65   39   65    0     115.873     -1.025      0.027     -0.049      0.706
 N3   N2 #3      N1    65   39   65    0     115.873     -1.025      0.023     -0.041      0.706
 N1   N2 #3      C6    65   39   37    1     122.054      0.964      0.027      0.020      0.300
 C6   N2 #3      N1    37   39   65    1     122.054      0.964      0.031      0.023      0.300
 N3   N2 #3      C6    65   39   37    1     122.074      0.984      0.023      0.017      0.300
 C6   N2 #3      N3    37   39   65    1     122.074      0.984      0.031      0.023      0.300
 N2   N3 #4      C4    39   65   64    0     101.934      0.384      0.023      0.011      0.528
 C4   N3 #4      N2    64   65   39    0     101.934      0.384     -0.004     -0.002      0.644
 CL1  C4 #5      N3    12   64   65    0     122.149      1.951     -0.012     -0.029      0.500
 N3   C4 #5      CL1   65   64   12    0     122.149      1.951     -0.004     -0.005      0.300
 CL1  C4 #5      C5    12   64   64    0     127.444      3.386     -0.012     -0.050      0.500
 C5   C4 #5      CL1   64   64   12    0     127.444      3.386     -0.023     -0.058      0.300
 N3   C4 #5      C5    65   64   64    0     110.408     -3.162     -0.004      0.011      0.403
 C5   C4 #5      N3    64   64   65    0     110.408     -3.162     -0.023      0.014      0.079
 N1   C5 #6      C4    65   64   64    0     109.782     -3.788      0.001     -0.002      0.403
 C4   C5 #6      N1    64   64   65    0     109.782     -3.788     -0.023      0.017      0.079
 N1   C5 #6      H1    65   64    5    0     120.312      1.900      0.001      0.001      0.436
 H1   C5 #6      N1     5   64   65    0     120.312      1.900      0.000      0.000      0.051
 C4   C5 #6      H1    64   64    5    0     129.905      2.500     -0.023     -0.053      0.369
 H1   C5 #6      C4     5   64   64    0     129.905      2.500      0.000      0.000      0.085
 N2   C6 #7      C7    39   37   37    2     120.096      5.474      0.031      0.129      0.300
 C7   C6 #7      N2    37   37   39    2     120.096      5.474      0.029      0.118      0.300
 N2   C6 #7      C11   39   37   37    2     120.106      5.484      0.031      0.130      0.300
 C11  C6 #7      N2    37   37   39    2     120.106      5.484      0.028      0.118      0.300
 C7   C6 #7      C11   37   37   37    0     119.798     -0.179      0.029      0.005     -0.411
 C11  C6 #7      C7    37   37   37    0     119.798     -0.179      0.028      0.005     -0.411
 C6   C7 #8      C8    37   37   37    0     119.909     -0.068      0.029      0.002     -0.411
 C8   C7 #8      C6    37   37   37    0     119.909     -0.068      0.022      0.002     -0.411
 C6   C7 #8      H2    37   37    5    0     121.163      0.592      0.029      0.011      0.250
 H2   C7 #8      C6     5   37   37    0     121.163      0.592      0.004      0.002      0.279
 C8   C7 #8      H2    37   37    5    0     118.928     -1.643      0.022     -0.023      0.250
 H2   C7 #8      C8     5   37   37    0     118.928     -1.643      0.004     -0.005      0.279
 C7   C8 #9      C9    37   37   37    0     120.125      0.148      0.022     -0.003     -0.411
 C9   C8 #9      C7    37   37   37    0     120.125      0.148      0.021     -0.003     -0.411
 C7   C8 #9      H3    37   37    5    0     119.905     -0.666      0.022     -0.009      0.250
 H3   C8 #9      C7     5   37   37    0     119.905     -0.666      0.003     -0.002      0.279
 C9   C8 #9      H3    37   37    5    0     119.970     -0.601      0.021     -0.008      0.250
 H3   C8 #9      C9     5   37   37    0     119.970     -0.601      0.003     -0.001      0.279
 C8   C9 #10     C10   37   37   37    0     120.133      0.156      0.021     -0.003     -0.411
 C10  C9 #10     C8    37   37   37    0     120.133      0.156      0.021     -0.003     -0.411
 C8   C9 #10     H4    37   37    5    0     119.930     -0.641      0.021     -0.008      0.250
 H4   C9 #10     C8     5   37   37    0     119.930     -0.641      0.003     -0.001      0.279
 C10  C9 #10     H4    37   37    5    0     119.936     -0.635      0.021     -0.008      0.250
 H4   C9 #10     C10    5   37   37    0     119.936     -0.635      0.003     -0.001      0.279
 C9   C10 #11    C11   37   37   37    0     120.119      0.142      0.021     -0.003     -0.411
 C11  C10 #11    C9    37   37   37    0     120.119      0.142      0.022     -0.003     -0.411
 C9   C10 #11    H5    37   37    5    0     119.967     -0.604      0.021     -0.008      0.250
 H5   C10 #11    C9     5   37   37    0     119.967     -0.604      0.003     -0.001      0.279
 C11  C10 #11    H5    37   37    5    0     119.913     -0.658      0.022     -0.009      0.250
 H5   C10 #11    C11    5   37   37    0     119.913     -0.658      0.003     -0.002      0.279
 C6   C11 #12    C10   37   37   37    0     119.916     -0.061      0.028      0.002     -0.411
 C10  C11 #12    C6    37   37   37    0     119.916     -0.061      0.022      0.001     -0.411
 C6   C11 #12    H6    37   37    5    0     121.142      0.571      0.028      0.010      0.250
 H6   C11 #12    C6     5   37   37    0     121.142      0.571      0.004      0.002      0.279
 C10  C11 #12    H6    37   37    5    0     118.942     -1.629      0.022     -0.023      0.250
 H6   C11 #12    C10    5   37   37    0     118.942     -1.629      0.004     -0.005      0.279

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.2656


 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   N2   N3   C6 #7         65 39 65 37         0.000       0.000      0.020
 N1   N2   C6   N3 #4         65 39 37 65         0.000       0.000      0.020
 N3   N2   C6   N1 #2         65 39 37 65         0.000       0.000      0.020
 CL1  C4   N3   C5 #6         12 64 65 64         0.000       0.000      0.040
 CL1  C4   C5   N3 #4         12 64 64 65         0.000       0.000      0.040
 N3   C4   C5   CL1 #1        65 64 64 12         0.000       0.000      0.040
 N1   C5   C4   H1 #13        65 64 64  5         0.000       0.000      0.052
 N1   C5   H1   C4 #5         65 64  5 64         0.000       0.000      0.052
 C4   C5   H1   N1 #2         64 64  5 65         0.000       0.000      0.052
 N2   C6   C7   C11 #12       39 37 37 37         0.000       0.000      0.035
 N2   C6   C11  C7 #8         39 37 37 37         0.000       0.000      0.035
 C7   C6   C11  N2 #3         37 37 37 39         0.000       0.000      0.035
 C6   C7   C8   H2 #14        37 37 37  5         0.000       0.000      0.015
 C6   C7   H2   C8 #9         37 37  5 37         0.000       0.000      0.015
 C8   C7   H2   C6 #7         37 37  5 37         0.000       0.000      0.015
 C7   C8   C9   H3 #15        37 37 37  5         0.000       0.000      0.015
 C7   C8   H3   C9 #10        37 37  5 37         0.000       0.000      0.015
 C9   C8   H3   C7 #8         37 37  5 37         0.000       0.000      0.015
 C8   C9   C10  H4 #16        37 37 37  5         0.000       0.000      0.015
 C8   C9   H4   C10 #11       37 37  5 37         0.000       0.000      0.015
 C10  C9   H4   C8 #9         37 37  5 37         0.000       0.000      0.015
 C9   C10  C11  H5 #17        37 37 37  5         0.000       0.000      0.015
 C9   C10  H5   C11 #12       37 37  5 37         0.000       0.000      0.015
 C11  C10  H5   C9 #10        37 37  5 37         0.000       0.000      0.015
 C6   C11  C10  H6 #18        37 37 37  5         0.000       0.000      0.015
 C6   C11  H6   C10 #11       37 37  5 37         0.000       0.000      0.015
 C10  C11  H6   C6 #7         37 37  5 37         0.000       0.000      0.015

     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
 ------------------------------------------------------------------------------------------------------
 CL1  C4 #5      N3 #4      N2       12  64  65  39     0    -180.000     0.000   0.000   7.000   0.000
 CL1  C4 #5      C5 #6      N1       12  64  64  65     0    -179.999     0.000   0.000   7.000   0.000
 CL1  C4 #5      C5 #6      H1       12  64  64   5     0       0.003     0.000   0.000   7.000   0.000
 N1   N2 #3      N3 #4      C4       65  39  65  64     0      -0.002     0.000   0.000   4.000   0.000
 N1   N2 #3      C6 #7      C7       65  39  37  37     1     179.999     0.000   0.000   6.000   0.000
 N1   N2 #3      C6 #7      C11      65  39  37  37     1       0.005     0.000   0.000   6.000   0.000
 N1   C5 #6      C4 #5      N3       65  64  64  65     0       0.001     0.000   0.000   7.000   0.000
 N2   N1 #2      C5 #6      C4       39  65  64  64     0      -0.002     0.000   0.000   7.000   0.000
 N2   N1 #2      C5 #6      H1       39  65  64   5     0     179.997     0.000   0.000   7.000   0.000
 N2   N3 #4      C4 #5      C5       39  65  64  64     0       0.001     0.000   0.000   7.000   0.000
 N2   C6 #7      C7 #8      C8       39  37  37  37     0    -179.999     0.000   0.000   7.000   0.000
 N2   C6 #7      C7 #8      H2       39  37  37   5     0       0.004     0.000   0.000   7.000   0.000
 N2   C6 #7      C11 #12    C10      39  37  37  37     0     180.000     0.000   0.000   7.000   0.000
 N2   C6 #7      C11 #12    H6       39  37  37   5     0      -0.003     0.000   0.000   7.000   0.000
 N3   N2 #3      N1 #2      C5       65  39  65  64     0       0.002     0.000   0.000   4.000   0.000
 N3   N2 #3      C6 #7      C7       65  39  37  37     1      -0.004     0.000   0.000   6.000   0.000
 N3   N2 #3      C6 #7      C11      65  39  37  37     1    -179.998     0.000   0.000   6.000   0.000
 N3   C4 #5      C5 #6      H1       65  64  64   5     0    -179.997     0.000   0.000   7.000   0.000
 C4   N3 #4      N2 #3      C6       64  65  39  37     0    -179.998     0.000   0.000   4.000   0.000
 C5   N1 #2      N2 #3      C6       64  65  39  37     0     179.998     0.000   0.000   4.000   0.000
 C6   C7 #8      C8 #9      C9       37  37  37  37     0       0.001     0.000   0.000   7.000   0.000
 C6   C7 #8      C8 #9      H3       37  37  37   5     0    -179.995     0.000   0.000   7.000   0.000
 C6   C11 #12    C10 #11    C9       37  37  37  37     0      -0.003     0.000   0.000   7.000   0.000
 C6   C11 #12    C10 #11    H5       37  37  37   5     0    -180.000     0.000   0.000   7.000   0.000
 C7   C6 #7      C11 #12    C10      37  37  37  37     0       0.006     0.000   0.000   7.000   0.000
 C7   C6 #7      C11 #12    H6       37  37  37   5     0    -179.997     0.000   0.000   7.000   0.000
 C7   C8 #9      C9 #10     C10      37  37  37  37     0       0.002     0.000   0.000   7.000   0.000
 C7   C8 #9      C9 #10     H4       37  37  37   5     0    -180.000     0.000   0.000   7.000   0.000
 C8   C7 #8      C6 #7      C11      37  37  37  37     0      -0.005     0.000   0.000   7.000   0.000
 C8   C9 #10     C10 #11    C11      37  37  37  37     0      -0.001     0.000   0.000   7.000   0.000
 C8   C9 #10     C10 #11    H5       37  37  37   5     0     179.996     0.000   0.000   7.000   0.000
 C9   C8 #9      C7 #8      H2       37  37  37   5     0     179.998     0.000   0.000   7.000   0.000
 C9   C10 #11    C11 #12    H6       37  37  37   5     0     180.000     0.000   0.000   7.000   0.000
 C10  C9 #10     C8 #9      H3       37  37  37   5     0     179.997     0.000   0.000   7.000   0.000
 C11  C6 #7      C7 #8      H2       37  37  37   5     0     179.999     0.000   0.000   7.000   0.000
 C11  C10 #11    C9 #10     H4       37  37  37   5     0    -179.999     0.000   0.000   7.000   0.000
 H2   C7 #8      C8 #9      H3        5  37  37   5     0       0.002     0.000   0.000   7.000   0.000
 H3   C8 #9      C9 #10     H4        5  37  37   5     0      -0.005     0.000   0.000   7.000   0.000
 H4   C9 #10     C10 #11    H5        5  37  37   5     0      -0.002     0.000   0.000   7.000   0.000
 H5   C10 #11    C11 #12    H6        5  37  37   5     0       0.003     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
    34.394    18.458    35.075   -16.617    15.936     0.000

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 N1 #2      CL1 #1      3.872   -0.135    0.207   -0.342    5.520  3.995  0.139 
 N2 #3      CL1 #1      3.732   -0.092    0.379   -0.471   -6.958  4.038  0.141 
 C6 #7      CL1 #1      5.033   -0.065    0.011   -0.076    0.185  4.142  0.136 
 C6 #7      C4 #5       3.463    0.219    0.689   -0.470   -0.671  4.193  0.068 
 C6 #7      C5 #6       3.470    0.209    0.673   -0.464   -0.226  4.193  0.068 
 C7 #8      N1 #2       3.706   -0.035    0.210   -0.244    7.030  4.055  0.068 
 C7 #8      N3 #4       2.846    2.331    3.666   -1.335    9.117  4.055  0.068 
 C7 #8      C4 #5       4.128   -0.067    0.083   -0.150   -4.909  4.193  0.068 
 C7 #8      C5 #6       4.527   -0.057    0.025   -0.082   -1.511  4.193  0.068 
 C8 #9      N2 #3       3.721   -0.029    0.228   -0.257   -8.510  4.095  0.069 
 C8 #9      N3 #4       4.242   -0.063    0.038   -0.101    8.202  4.055  0.068 
 C9 #10     N2 #3       4.215   -0.067    0.047   -0.114  -10.032  4.095  0.069 
 C9 #10     C6 #7       2.796    3.946    5.794   -1.848    0.302  4.193  0.068 
 C10 #11    N1 #2       4.245   -0.063    0.038   -0.101    8.198  4.055  0.068 
 C10 #11    N2 #3       3.721   -0.029    0.228   -0.257   -8.510  4.095  0.069 
 C10 #11    C7 #8       2.796    3.945    5.793   -1.847    1.969  4.193  0.068 
 C11 #12    N1 #2       2.848    2.312    3.641   -1.329    9.110  4.055  0.068 
 C11 #12    N3 #4       3.702   -0.033    0.213   -0.246    7.038  4.055  0.068 
 C11 #12    C4 #5       4.519   -0.057    0.026   -0.083   -4.490  4.193  0.068 
 C11 #12    C5 #6       4.134   -0.068    0.081   -0.149   -1.652  4.193  0.068 
 C11 #12    C8 #9       2.796    3.947    5.795   -1.848    1.969  4.193  0.068 
 H1 #13     CL1 #1      3.156    0.082    0.385   -0.303   -1.433  3.713  0.053 
 H1 #13     N2 #3       3.136    0.026    0.174   -0.148   10.072  3.633  0.028 
 H1 #13     N3 #4       3.291   -0.019    0.081   -0.100   -7.904  3.563  0.030 
 H2 #14     N2 #3       2.694    0.512    0.906   -0.393   11.695  3.633  0.028 
 H2 #14     N3 #4       2.534    0.882    1.420   -0.537  -13.625  3.563  0.030 
 H2 #14     C4 #5       3.864   -0.024    0.019   -0.044    5.241  3.793  0.025 
 H2 #14     C9 #10      3.397   -0.004    0.097   -0.101   -1.626  3.793  0.025 
 H2 #14     C10 #11     3.884   -0.024    0.018   -0.042   -1.899  3.793  0.025 
 H2 #14     C11 #12     3.421   -0.007    0.089   -0.096   -1.614  3.793  0.025 
 H3 #15     C6 #7       3.408   -0.006    0.093   -0.099   -0.248  3.793  0.025 
 H3 #15     C10 #11     3.402   -0.005    0.095   -0.100   -1.623  3.793  0.025 
 H3 #15     C11 #12     3.883   -0.024    0.018   -0.042   -1.900  3.793  0.025 
 H3 #15     H2 #14      2.465    0.062    0.207   -0.145    2.228  2.970  0.022 
 H4 #16     C6 #7       3.883   -0.024    0.018   -0.042   -0.291  3.793  0.025 
 H4 #16     C7 #8       3.403   -0.005    0.095   -0.100   -1.623  3.793  0.025 
 H4 #16     C11 #12     3.403   -0.005    0.095   -0.100   -1.623  3.793  0.025 
 H4 #16     H3 #15      2.480    0.054    0.193   -0.139    2.214  2.970  0.022 
 H5 #17     C6 #7       3.408   -0.005    0.093   -0.099   -0.248  3.793  0.025 
 H5 #17     C7 #8       3.883   -0.024    0.018   -0.042   -1.900  3.793  0.025 
 H5 #17     C8 #9       3.402   -0.005    0.095   -0.100   -1.623  3.793  0.025 
 H5 #17     H4 #16      2.481    0.054    0.193   -0.139    2.214  2.970  0.022 
 H6 #18     N1 #2       2.534    0.882    1.419   -0.537  -13.624  3.563  0.030 
 H6 #18     N2 #3       2.694    0.513    0.906   -0.393   11.696  3.633  0.028 
 H6 #18     C5 #6       3.868   -0.024    0.019   -0.043    1.765  3.793  0.025 
 H6 #18     C7 #8       3.421   -0.007    0.089   -0.096   -1.614  3.793  0.025 
 H6 #18     C8 #9       3.884   -0.024    0.018   -0.042   -1.899  3.793  0.025 
 H6 #18     C9 #10      3.397   -0.004    0.097   -0.101   -1.626  3.793  0.025 
 H6 #18     H5 #17      2.465    0.062    0.207   -0.145    2.228  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


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

 New Subject Molecule:
                                                                       9832115511

 
 
 New Structure Name/Conformational Index: COHKOZ

 RING  1 HAS   1 SUBRINGS
       PI PAIR ON O OR S           1
 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>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 S1 #1        44    O9 #2         6    N2 #3        65    N4 #4        66
 N7 #5        42    N11 #6        9    C3 #7        64    C5 #8        63
 C6 #9         4    C8 #10        3    C10 #11       1    H11 #12      27
 H101 #13      5    H102 #14      5    H103 #15      5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 S1 #1       STHI   O9 #2       OC=N   N2 #3       N5A    N4 #4       N5B 
 N7 #5       NSP    N11 #6      N=C    C3 #7       C5B    C5 #8       C5A 
 C6 #9       CSP    C8 #10      C=N    C10 #11     CR     H11 #12     HN=C
 H101 #13    HC     H102 #14    HC     H103 #15    HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 S1 #1      0.181    O9 #2     -0.430    N2 #3     -0.510    N4 #4     -0.565
 N7 #5     -0.557    N11 #6    -0.850    C3 #7      0.535    C5 #8      0.293
 C6 #9      0.538    C8 #10     0.685    C10 #11    0.280    H11 #12    0.400
 H101 #13   0.000    H102 #14   0.000    H103 #15   0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 S1 #1      0.000    O9 #2      0.000    N2 #3      0.000    N4 #4      0.000
 N7 #5      0.000    N11 #6     0.000    C3 #7      0.000    C5 #8      0.000
 C6 #9      0.000    C8 #10     0.000    C10 #11    0.000    H11 #12    0.000
 H101 #13   0.000    H102 #14   0.000    H103 #15   0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     58.62058
 
 Bond Stretching          0.60877
 Angle Bending            4.14858
 Out-of-Plane Bending     0.00000
 Stretch-Bend             0.27543
 Bond Torsion
     Rotatable Bonds      0.84198
     Ring Bonds           0.00000
     Total Torsion        0.84198
 Nonbonded
     vdW Repulsion       17.47884
     vdW Attraction      -9.87154
     Net vdW              7.60729
 Electrostatic           45.13852
 
     RMS gradient =  2.67E-02 Kcal/A
 OPTIMOL>  # anal
 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      N2 #3         44   65     0      1.674    1.684   -0.010     0.026     3.374
 S1 #1      C5 #8         44   63     0      1.711    1.717   -0.006     0.009     3.589
 O9 #2      C8 #10         6    3     0      1.358    1.355    0.003     0.004     5.801
 O9 #2      C10 #11        6    1     0      1.432    1.418    0.014     0.069     5.047
 N2 #3      C3 #7         65   64     0      1.336    1.335    0.001     0.000     8.258
 N4 #4      C3 #7         66   64     0      1.393    1.369    0.024     0.173     4.456
 N4 #4      C5 #8         66   63     0      1.322    1.313    0.009     0.050     8.326
 N7 #5      C6 #9         42    4     0      1.163    1.160    0.003     0.011    16.582
 N11 #6     C8 #10         9    3     0      1.293    1.290    0.003     0.006    10.077
 N11 #6     H11 #12        9   27     0      1.031    1.026    0.005     0.011     6.230
 C3 #7      C6 #9         64    4     1      1.437    1.422    0.015     0.089     5.492
 C5 #8      C8 #10        63    3     1      1.444    1.423    0.021     0.160     5.468
 C10 #11    H101 #13       1    5     0      1.094    1.093    0.001     0.000     4.766
 C10 #11    H102 #14       1    5     0      1.094    1.093    0.001     0.001     4.766
 C10 #11    H103 #15       1    5     0      1.094    1.093    0.001     0.001     4.766

      TOTAL BOND STRAIN ENERGY =     0.6088


 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
 -------------------------------------------------------------------------------------------------
 N2   S1 #1      C5    65   44   63    0      93.505     94.137     -0.632      0.020      2.261
 C8   O9 #2      C10    3    6    1    0     115.880    108.055      7.825      1.171      0.923
 S1   N2 #3      C3    44   65   64    0     106.071    103.829      2.242      0.155      1.430
 C3   N4 #4      C5    64   66   63    0     107.488    103.779      3.709      0.354      1.206
 C8   N11 #6     H11    3    9   27    0     108.039    108.779     -0.740      0.010      0.818
 N2   C3 #7      N4    65   64   66    0     120.267    115.369      4.898      0.536      1.055
 N2   C3 #7      C6    65   64    4    1     119.538    117.401      2.137      0.102      1.036
 N4   C3 #7      C6    66   64    4    1     120.195    118.254      1.941      0.082      1.010
 S1   C5 #8      N4    44   63   66    0     112.668    114.516     -1.848      0.065      0.854
 S1   C5 #8      C8    44   63    3    1     124.168    120.481      3.687      0.271      0.935
 N4   C5 #8      C8    66   63    3    1     123.164    123.049      0.115      0.000      0.950
 N7   C6 #9      C3    42    4   64    1     179.408    180.000     -0.592      0.004      0.473
 O9   C8 #10     N11    6    3    9    0     122.652    119.478      3.174      0.275      1.275
 O9   C8 #10     C5     6    3   63    1     113.874    109.082      4.792      0.651      1.339
 N11  C8 #10     C5     9    3   63    1     123.474    120.054      3.420      0.251      1.004
 O9   C10 #11    H101   6    1    5    0     107.859    108.577     -0.718      0.009      0.781
 O9   C10 #11    H102   6    1    5    0     110.534    108.577      1.957      0.065      0.781
 O9   C10 #11    H103   6    1    5    0     110.535    108.577      1.958      0.065      0.781
 H101 C10 #11    H102   5    1    5    0     108.360    108.836     -0.476      0.003      0.516
 H101 C10 #11    H103   5    1    5    0     108.364    108.836     -0.472      0.003      0.516
 H102 C10 #11    H103   5    1    5    0     111.081    108.836      2.245      0.056      0.516

     TOTAL ANGLE STRAIN ENERGY =     4.1486


 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
 -------------------------------------------------------------------------------------------------
 N2   S1 #1      C5    65   44   63    0      93.505     -0.632     -0.010      0.016      0.978
 C5   S1 #1      N2    63   44   65    0      93.505     -0.632     -0.006      0.008      0.857
 C8   O9 #2      C10    3    6    1    0     115.880      7.825      0.003      0.015      0.252
 C10  O9 #2      C8     1    6    3    0     115.880      7.825      0.014     -0.042     -0.153
 S1   N2 #3      C3    44   65   64    0     106.071      2.242     -0.010     -0.047      0.816
 C3   N2 #3      S1    64   65   44    0     106.071      2.242      0.001      0.002      0.543
 C3   N4 #4      C5    64   66   63    0     107.488      3.709      0.024     -0.038     -0.173
 C5   N4 #4      C3    63   66   64    0     107.488      3.709      0.009      0.018      0.213
 C8   N11 #6     H11    3    9   27    0     108.039     -0.740      0.003     -0.002      0.464
 H11  N11 #6     C8    27    9    3    0     108.039     -0.740      0.005     -0.002      0.222
 N2   C3 #7      N4    65   64   66    0     120.267      4.898      0.001      0.003      0.406
 N4   C3 #7      N2    66   64   65    0     120.267      4.898      0.024      0.019      0.066
 N2   C3 #7      C6    65   64    4    1     119.538      2.137      0.001      0.001      0.300
 C6   C3 #7      N2     4   64   65    1     119.538      2.137      0.015      0.025      0.300
 N4   C3 #7      C6    66   64    4    1     120.195      1.941      0.024      0.035      0.300
 C6   C3 #7      N4     4   64   66    1     120.195      1.941      0.015      0.022      0.300
 S1   C5 #8      N4    44   63   66    0     112.668     -1.848     -0.006      0.015      0.542
 N4   C5 #8      S1    66   63   44    0     112.668     -1.848      0.009     -0.016      0.365
 S1   C5 #8      C8    44   63    3    1     124.168      3.687     -0.006     -0.028      0.500
 C8   C5 #8      S1     3   63   44    1     124.168      3.687      0.021      0.057      0.300
 N4   C5 #8      C8    66   63    3    1     123.164      0.115      0.009      0.001      0.300
 C8   C5 #8      N4     3   63   66    1     123.164      0.115      0.021      0.002      0.300
 O9   C8 #10     N11    6    3    9    0     122.652      3.174      0.003      0.007      0.300
 N11  C8 #10     O9     9    3    6    0     122.652      3.174      0.003      0.007      0.300
 O9   C8 #10     C5     6    3   63    2     113.874      4.792      0.003      0.011      0.300
 C5   C8 #10     O9    63    3    6    2     113.874      4.792      0.021      0.074      0.300
 N11  C8 #10     C5     9    3   63    2     123.474      3.420      0.003      0.007      0.300
 C5   C8 #10     N11   63    3    9    2     123.474      3.420      0.021      0.053      0.300
 O9   C10 #11    H101   6    1    5    0     107.859     -0.718      0.014     -0.011      0.436
 H101 C10 #11    O9     5    1    6    0     107.859     -0.718      0.001      0.000      0.013
 O9   C10 #11    H102   6    1    5    0     110.534      1.957      0.014      0.030      0.436
 H102 C10 #11    O9     5    1    6    0     110.534      1.957      0.001      0.000      0.013
 O9   C10 #11    H103   6    1    5    0     110.535      1.958      0.014      0.030      0.436
 H103 C10 #11    O9     5    1    6    0     110.535      1.958      0.001      0.000      0.013
 H101 C10 #11    H102   5    1    5    0     108.360     -0.476      0.001      0.000      0.115
 H102 C10 #11    H101   5    1    5    0     108.360     -0.476      0.001      0.000      0.115
 H101 C10 #11    H103   5    1    5    0     108.364     -0.472      0.001      0.000      0.115
 H103 C10 #11    H101   5    1    5    0     108.364     -0.472      0.001      0.000      0.115
 H102 C10 #11    H103   5    1    5    0     111.081      2.245      0.001      0.001      0.115
 H103 C10 #11    H102   5    1    5    0     111.081      2.245      0.001      0.001      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.2754


 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
 --------------------------------------------------------------------------------
 N2   C3   N4   C6 #9         65 64 66  4         0.000       0.000      0.040
 N2   C3   C6   N4 #4         65 64  4 66         0.000       0.000      0.040
 N4   C3   C6   N2 #3         66 64  4 65         0.000       0.000      0.040
 S1   C5   N4   C8 #10        44 63 66  3         0.000       0.000      0.050
 S1   C5   C8   N4 #4         44 63  3 66         0.000       0.000      0.050
 N4   C5   C8   S1 #1         66 63  3 44         0.000       0.000      0.050
 O9   C8   N11  C5 #8          6  3  9 63         0.000       0.000      0.130
 O9   C8   C5   N11 #6         6  3 63  9         0.000       0.000      0.130
 N11  C8   C5   O9 #2          9  3 63  6         0.000       0.000      0.130

     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
 ------------------------------------------------------------------------------------------------------
 S1   N2 #3      C3 #7      N4       44  65  64  66     0      -0.001     0.000   0.000   7.000   0.000
 S1   N2 #3      C3 #7      C6       44  65  64   4     0    -179.998     0.000   0.000   7.000   0.000
 S1   C5 #8      N4 #4      C3       44  63  66  64     0       0.003     0.000   0.000   7.000   0.000
 S1   C5 #8      C8 #10     O9       44  63   3   6     1      -0.003     0.000   0.000   2.500   0.000
 S1   C5 #8      C8 #10     N11      44  63   3   9     1     180.000     0.000   0.000   2.500   0.000
 O9   C8 #10     N11 #6     H11       6   3   9  27     0     180.000     0.000   0.000  16.000   0.000
 O9   C8 #10     C5 #8      N4        6   3  63  66     1    -179.996     0.000   0.000   2.500   0.000
 N2   S1 #1      C5 #8      N4       65  44  63  66     0      -0.004     0.000   0.000   7.000   0.000
 N2   S1 #1      C5 #8      C8       65  44  63   3     0    -179.997     0.000   0.000   7.000   0.000
 N2   C3 #7      N4 #4      C5       65  64  66  63     0      -0.001     0.000   0.000   7.000   0.000
 N4   C5 #8      C8 #10     N11      66  63   3   9     1       0.007     0.000   0.000   2.500   0.000
 N11  C8 #10     O9 #2      C10       9   3   6   1     0       0.000     0.000   0.000   5.500   0.000
 C3   N2 #3      S1 #1      C5       64  65  44  63     0       0.003     0.000   0.000   7.000   0.000
 C3   N4 #4      C5 #8      C8       64  66  63   3     0     179.997     0.000   0.000   7.000   0.000
 C5   N4 #4      C3 #7      C6       63  66  64   4     0     179.996     0.000   0.000   7.000   0.000
 C5   C8 #10     O9 #2      C10      63   3   6   1     2    -179.997     0.000   0.000   5.500   0.000
 C5   C8 #10     N11 #6     H11      63   3   9  27     0      -0.004     0.000   0.000  16.000   0.000
 C8   O9 #2      C10 #11    H101      3   6   1   5     0    -179.998     0.000   0.572   0.000  -0.304
 C8   O9 #2      C10 #11    H102      3   6   1   5     0     -61.700     0.421   0.572   0.000  -0.304
 C8   O9 #2      C10 #11    H103      3   6   1   5     0      61.699     0.421   0.572   0.000  -0.304

   TOTAL TORSION STRAIN ENERGY =     0.8420


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

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    53.588     7.607    17.479    -9.872    45.139     0.842

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 O9 #2      S1 #1       2.959    2.578    4.373   -1.794   -6.431  4.057  0.117 
 N4 #4      O9 #2       3.591   -0.074    0.074   -0.148   16.627  3.590  0.074 
 N7 #5      S1 #1       4.949   -0.070    0.013   -0.083   -6.687  4.162  0.130 
 N7 #5      N2 #3       3.464   -0.002    0.305   -0.307   20.119  3.890  0.072 
 N7 #5      N4 #4       3.509   -0.052    0.172   -0.223   22.037  3.767  0.070 
 N11 #6     S1 #1       3.993   -0.121    0.192   -0.313   -9.463  4.127  0.126 
 N11 #6     N4 #4       2.880    0.685    1.421   -0.736   40.842  3.709  0.071 
 C3 #7      O9 #2       4.512   -0.041    0.011   -0.051  -16.747  3.936  0.063 
 C3 #7      N11 #6      4.235   -0.060    0.033   -0.094  -35.239  4.015  0.066 
 C5 #8      N7 #5       4.678   -0.043    0.010   -0.053  -11.468  4.055  0.068 
 C6 #9      S1 #1       3.803   -0.006    0.559   -0.565    6.286  4.268  0.133 
 C6 #9      C5 #8       3.547    0.106    0.497   -0.391   10.920  4.174  0.068 
 C8 #10     N2 #3       3.885   -0.069    0.083   -0.152  -22.088  3.938  0.070 
 C8 #10     C3 #7       3.583    0.029    0.349   -0.319   25.122  4.095  0.067 
 C10 #11    S1 #1       4.387   -0.118    0.069   -0.187    3.787  4.180  0.128 
 C10 #11    N11 #6      2.688    2.640    4.089   -1.449  -21.648  3.867  0.069 
 C10 #11    C5 #8       3.660   -0.014    0.254   -0.268    5.509  4.075  0.067 
 H11 #12    N4 #4       2.370   -0.016    0.035   -0.051  -31.029  2.494  0.018 
 H11 #12    C5 #8       2.419    0.936    1.505   -0.569   11.828  3.403  0.031 
 H101 #13   N11 #6      3.764   -0.026    0.012   -0.038    0.000  3.489  0.031 
 H101 #13   C8 #10      3.270   -0.007    0.102   -0.109    0.000  3.633  0.027 
 H102 #14   N11 #6      2.684    0.343    0.685   -0.342    0.000  3.489  0.031 
 H102 #14   C5 #8       4.015   -0.022    0.012   -0.034    0.000  3.793  0.025 
 H102 #14   C8 #10      2.675    0.540    0.938   -0.397    0.000  3.633  0.027 
 H103 #15   N11 #6      2.684    0.343    0.685   -0.342    0.000  3.489  0.031 
 H103 #15   C5 #8       4.015   -0.022    0.012   -0.034    0.000  3.793  0.025 
 H103 #15   C8 #10      2.675    0.540    0.938   -0.397    0.000  3.633  0.027 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


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

 New Subject Molecule:
                                                                       9832115511

 
 
 New Structure Name/Conformational Index: COJFIQ

 RING  1 HAS   2 SUBRINGS
 SUBRING  1 has  6 PI electrons
      PI PAIR ON SP2-N          10
 SUBRING  2 has  6 PI electrons
 SUBRING  1 IS AROMATIC
 SUBRING  2 IS AROMATIC

 RING  1 HAS   2 SUBRINGS
 SUBRING  1 has  6 PI electrons
      PI PAIR ON SP2-N          10
 SUBRING  2 has  6 PI electrons
 SUBRING  1 IS AROMATIC
 SUBRING  2 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>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 N1 #1        58    C2 #2        37    N3 #3        38    C4 #4        78
 C5 #5        78    C6 #6        37    N6 #7        40    N7 #8        81
 C8 #9        80    N9 #10       81    C10 #11       1    C11 #12       1
 H1 #13       36    H7 #14       36    H8 #15        5    H9 #16       36
 H10 #17       5    H11 #18       5    H12 #19       5    H13 #20       5
 H14 #21       5    H15 #22       5    H2 #23        5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 N1 #1       NPD+   C2 #2       CB     N3 #3       NPYD   C4 #4       C5  
 C5 #5       C5     C6 #6       CB     N6 #7       NC=N   N7 #8       NIM+
 C8 #9       CIM+   N9 #10      NIM+   C10 #11     CR     C11 #12     CR  
 H1 #13      HPD+   H7 #14      HIM+   H8 #15      HC     H9 #16      HIM+
 H10 #17     HC     H11 #18     HC     H12 #19     HC     H13 #20     HC  
 H14 #21     HC     H15 #22     HC     H2 #23      HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 N1 #1     -0.179    C2 #2      0.521    N3 #3     -0.579    C4 #4      0.619
 C5 #5      0.309    C6 #6      0.502    N6 #7     -0.838    N7 #8     -0.700
 C8 #9      0.650    N9 #10    -0.700    C10 #11    0.369    C11 #12    0.369
 H1 #13     0.457    H7 #14     0.450    H8 #15     0.150    H9 #16     0.450
 H10 #17    0.000    H11 #18    0.000    H12 #19    0.000    H13 #20    0.000
 H14 #21    0.000    H15 #22    0.000    H2 #23     0.150
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 N1 #1      1.000    C2 #2      0.000    N3 #3      0.000    C4 #4      0.000
 C5 #5      0.000    C6 #6      0.000    N6 #7      0.000    N7 #8      0.500
 C8 #9      0.000    N9 #10     0.500    C10 #11    0.000    C11 #12    0.000
 H1 #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    H13 #20    0.000
 H14 #21    0.000    H15 #22    0.000    H2 #23     0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     74.97484
 
 Bond Stretching          2.11539
 Angle Bending            8.54196
 Out-of-Plane Bending    -0.38993
 Stretch-Bend            -0.06281
 Bond Torsion
     Rotatable Bonds      8.09827
     Ring Bonds           0.14854
     Total Torsion        8.24680
 Nonbonded
     vdW Repulsion       35.60147
     vdW Attraction     -18.94099
     Net vdW             16.66048
 Electrostatic           39.86296
 
     RMS gradient =  1.94E-02 Kcal/A
 OPTIMOL>  # anal
 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      1.343    1.326    0.017     0.146     7.432
 N1 #1      C6 #6         58   37     0      1.352    1.326    0.026     0.341     7.432
 N1 #1      H1 #13        58   36     0      1.021    1.019    0.002     0.002     6.610
 C2 #2      N3 #3         37   38     0      1.351    1.333    0.018     0.122     5.737
 C2 #2      H2 #23        37    5     0      1.089    1.084    0.005     0.008     5.306
 N3 #3      C4 #4         38   78     0      1.366    1.366    0.000     0.000     6.218
 C4 #4      C5 #5         78   78     0      1.391    1.374    0.017     0.109     5.573
 C4 #4      N9 #10        78   81     0      1.361    1.381   -0.020     0.148     5.046
 C5 #5      C6 #6         78   37     0      1.412    1.375    0.037     0.609     6.719
 C5 #5      N7 #8         78   81     0      1.393    1.381    0.012     0.048     5.046
 C6 #6      N6 #7         37   40     0      1.389    1.398   -0.009     0.033     6.168
 N6 #7      C10 #11       40    1     0      1.474    1.446    0.028     0.270     4.922
 N6 #7      C11 #12       40    1     0      1.468    1.446    0.022     0.159     4.922
 N7 #8      C8 #9         81   80     0      1.345    1.335    0.010     0.057     8.237
 N7 #8      H7 #14        81   36     0      1.019    1.016    0.003     0.006     6.980
 C8 #9      N9 #10        80   81     0      1.335    1.335    0.000     0.000     8.237
 C8 #9      H8 #15        80    5     0      1.086    1.076    0.010     0.039     5.633
 N9 #10     H9 #16        81   36     0      1.019    1.016    0.003     0.005     6.980
 C10 #11    H10 #17        1    5     0      1.096    1.093    0.003     0.003     4.766
 C10 #11    H11 #18        1    5     0      1.095    1.093    0.002     0.002     4.766
 C10 #11    H12 #19        1    5     0      1.095    1.093    0.002     0.002     4.766
 C11 #12    H13 #20        1    5     0      1.096    1.093    0.003     0.002     4.766
 C11 #12    H14 #21        1    5     0      1.096    1.093    0.003     0.002     4.766
 C11 #12    H15 #22        1    5     0      1.095    1.093    0.002     0.002     4.766

      TOTAL BOND STRAIN ENERGY =     2.1154


 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      C6    37   58   37    0     124.848    122.710      2.138      0.098      0.996
 C2   N1 #1      H1    37   58   36    0     118.740    118.713      0.027      0.000      0.650
 C6   N1 #1      H1    37   58   36    0     116.343    118.713     -2.370      0.081      0.650
 N1   C2 #2      N3    58   37   38    0     125.109    128.362     -3.253      0.232      0.979
 N1   C2 #2      H2    58   37    5    0     117.257    113.316      3.941      0.231      0.699
 N3   C2 #2      H2    38   37    5    0     117.629    115.588      2.041      0.062      0.693
 C2   N3 #3      C4    37   38   78    0     111.432    114.813     -3.381      0.287      1.118
 N3   C4 #4      C5    38   78   78    0     125.976    130.617     -4.641      0.411      0.844
 N3   C4 #4      N9    38   78   81    0     126.669    123.532      3.137      0.216      1.023
 C5   C4 #4      N9    78   78   81    0     107.355    105.130      2.225      0.139      1.302
 C4   C5 #5      C6    78   78   37    0     119.540    128.249     -8.709      1.416      0.803
 C4   C5 #5      N7    78   78   81    0     104.767    105.130     -0.363      0.004      1.302
 C6   C5 #5      N7    37   78   81    0     135.688    128.714      6.974      0.876      0.864
 N1   C6 #6      C5    58   37   78    0     113.076    110.842      2.234      0.128      1.188
 N1   C6 #6      N6    58   37   40    0     116.819    119.417     -2.598      0.166      1.103
 C5   C6 #6      N6    78   37   40    0     129.974    123.604      6.370      0.791      0.931
 C6   N6 #7      C10   37   40    1    0     114.798    107.349      7.449      0.963      0.835
 C6   N6 #7      C11   37   40    1    0     118.267    107.349     10.918      2.016      0.835
 C10  N6 #7      C11    1   40    1    0     113.324    113.703     -0.379      0.003      1.064
 C5   N7 #8      C8    78   81   80    0     110.373    110.556     -0.183      0.001      0.957
 C5   N7 #8      H7    78   81   36    0     126.986    124.658      2.328      0.068      0.578
 C8   N7 #8      H7    80   81   36    0     122.636    124.787     -2.151      0.059      0.575
 N7   C8 #9      N9    81   80   81    0     106.874    108.609     -1.735      0.080      1.205
 N7   C8 #9      H8    81   80    5    0     126.424    125.682      0.742      0.008      0.651
 N9   C8 #9      H8    81   80    5    0     126.701    125.682      1.019      0.015      0.651
 C4   N9 #10     C8    78   81   80    0     110.629    110.556      0.073      0.000      0.957
 C4   N9 #10     H9    78   81   36    0     124.206    124.658     -0.452      0.003      0.578
 C8   N9 #10     H9    80   81   36    0     125.165    124.787      0.378      0.002      0.575
 N6   C10 #11    H10   40    1    5    0     110.686    109.870      0.816      0.010      0.719
 N6   C10 #11    H11   40    1    5    0     110.263    109.870      0.393      0.002      0.719
 N6   C10 #11    H12   40    1    5    0     111.431    109.870      1.561      0.038      0.719
 H10  C10 #11    H11    5    1    5    0     108.428    108.836     -0.408      0.002      0.516
 H10  C10 #11    H12    5    1    5    0     108.780    108.836     -0.056      0.000      0.516
 H11  C10 #11    H12    5    1    5    0     107.136    108.836     -1.700      0.033      0.516
 N6   C11 #12    H13   40    1    5    0     111.098    109.870      1.228      0.024      0.719
 N6   C11 #12    H14   40    1    5    0     109.918    109.870      0.048      0.000      0.719
 N6   C11 #12    H15   40    1    5    0     111.212    109.870      1.342      0.028      0.719
 H13  C11 #12    H14    5    1    5    0     107.052    108.836     -1.784      0.036      0.516
 H13  C11 #12    H15    5    1    5    0     109.373    108.836      0.537      0.003      0.516
 H14  C11 #12    H15    5    1    5    0     108.051    108.836     -0.785      0.007      0.516

     TOTAL ANGLE STRAIN ENERGY =     8.5420


 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      C6    37   58   37    0     124.848      2.138      0.017      0.027      0.300
 C6   N1 #1      C2    37   58   37    0     124.848      2.138      0.026      0.042      0.300
 C2   N1 #1      H1    37   58   36    0     118.740      0.027      0.017      0.000      0.300
 H1   N1 #1      C2    36   58   37    0     118.740      0.027      0.002      0.000      0.100
 C6   N1 #1      H1    37   58   36    0     116.343     -2.370      0.026     -0.046      0.300
 H1   N1 #1      C6    36   58   37    0     116.343     -2.370      0.002     -0.001      0.100
 N1   C2 #2      N3    58   37   38    0     125.109     -3.253      0.017     -0.041      0.300
 N3   C2 #2      N1    38   37   58    0     125.109     -3.253      0.018     -0.043      0.300
 N1   C2 #2      H2    58   37    5    0     117.257      3.941      0.017      0.050      0.300
 H2   C2 #2      N1     5   37   58    0     117.257      3.941      0.005      0.004      0.100
 N3   C2 #2      H2    38   37    5    0     117.629      2.041      0.018      0.035      0.389
 H2   C2 #2      N3     5   37   38    0     117.629      2.041      0.005      0.006      0.267
 C2   N3 #3      C4    37   38   78    0     111.432     -3.381      0.018     -0.045      0.300
 C4   N3 #3      C2    78   38   37    0     111.432     -3.381      0.000      0.000      0.300
 N3   C4 #4      C5    38   78   78    0     125.976     -4.641      0.000     -0.001      0.300
 C5   C4 #4      N3    78   78   38    0     125.976     -4.641      0.017     -0.059      0.300
 N3   C4 #4      N9    38   78   81    0     126.669      3.137      0.000      0.000      0.300
 N9   C4 #4      N3    81   78   38    0     126.669      3.137     -0.020     -0.047      0.300
 C5   C4 #4      N9    78   78   81    0     107.355      2.225      0.017     -0.037     -0.398
 N9   C4 #4      C5    81   78   78    0     107.355      2.225     -0.020     -0.035      0.314
 C4   C5 #5      C6    78   78   37    0     119.540     -8.709      0.017     -0.110      0.300
 C6   C5 #5      C4    37   78   78    0     119.540     -8.709      0.037     -0.242      0.300
 C4   C5 #5      N7    78   78   81    0     104.767     -0.363      0.017      0.006     -0.398
 N7   C5 #5      C4    81   78   78    0     104.767     -0.363      0.012     -0.003      0.314
 C6   C5 #5      N7    37   78   81    0     135.688      6.974      0.037      0.193      0.300
 N7   C5 #5      C6    81   78   37    0     135.688      6.974      0.012      0.061      0.300
 N1   C6 #6      C5    58   37   78    0     113.076      2.234      0.026      0.044      0.300
 C5   C6 #6      N1    78   37   58    0     113.076      2.234      0.037      0.062      0.300
 N1   C6 #6      N6    58   37   40    0     116.819     -2.598      0.026     -0.051      0.300
 N6   C6 #6      N1    40   37   58    0     116.819     -2.598     -0.009      0.017      0.300
 C5   C6 #6      N6    78   37   40    0     129.974      6.370      0.037      0.177      0.300
 N6   C6 #6      C5    40   37   78    0     129.974      6.370     -0.009     -0.041      0.300
 C6   N6 #7      C10   37   40    1    0     114.798      7.449     -0.009     -0.095      0.590
 C10  N6 #7      C6     1   40   37    0     114.798      7.449      0.028      0.081      0.153
 C6   N6 #7      C11   37   40    1    0     118.267     10.918     -0.009     -0.139      0.590
 C11  N6 #7      C6     1   40   37    0     118.267     10.918      0.022      0.091      0.153
 C10  N6 #7      C11    1   40    1    0     113.324     -0.379      0.028     -0.008      0.300
 C11  N6 #7      C10    1   40    1    0     113.324     -0.379      0.022     -0.006      0.300
 C5   N7 #8      C8    78   81   80    0     110.373     -0.183      0.012     -0.002      0.366
 C8   N7 #8      C5    80   81   78    0     110.373     -0.183      0.010     -0.002      0.419
 C5   N7 #8      H7    78   81   36    0     126.986      2.328      0.012      0.025      0.368
 H7   N7 #8      C5    36   81   78    0     126.986      2.328      0.003      0.000      0.021
 C8   N7 #8      H7    80   81   36    0     122.636     -2.151      0.010     -0.023      0.422
 H7   N7 #8      C8    36   81   80    0     122.636     -2.151      0.003      0.000      0.018
 N7   C8 #9      N9    81   80   81    0     106.874     -1.735      0.010     -0.032      0.732
 N9   C8 #9      N7    81   80   81    0     106.874     -1.735      0.000      0.001      0.732
 N7   C8 #9      H8    81   80    5    0     126.424      0.742      0.010      0.013      0.691
 H8   C8 #9      N7     5   80   81    0     126.424      0.742      0.010     -0.002     -0.101
 N9   C8 #9      H8    81   80    5    0     126.701      1.019      0.000      0.000      0.691
 H8   C8 #9      N9     5   80   81    0     126.701      1.019      0.010     -0.003     -0.101
 C4   N9 #10     C8    78   81   80    0     110.629      0.073     -0.020     -0.001      0.366
 C8   N9 #10     C4    80   81   78    0     110.629      0.073      0.000      0.000      0.419
 C4   N9 #10     H9    78   81   36    0     124.206     -0.452     -0.020      0.008      0.368
 H9   N9 #10     C4    36   81   78    0     124.206     -0.452      0.003      0.000      0.021
 C8   N9 #10     H9    80   81   36    0     125.165      0.378      0.000      0.000      0.422
 H9   N9 #10     C8    36   81   80    0     125.165      0.378      0.003      0.000      0.018
 N6   C10 #11    H10   40    1    5    0     110.686      0.816      0.028      0.020      0.335
 H10  C10 #11    N6     5    1   40    0     110.686      0.816      0.003      0.000      0.023
 N6   C10 #11    H11   40    1    5    0     110.263      0.393      0.028      0.009      0.335
 H11  C10 #11    N6     5    1   40    0     110.263      0.393      0.002      0.000      0.023
 N6   C10 #11    H12   40    1    5    0     111.431      1.561      0.028      0.037      0.335
 H12  C10 #11    N6     5    1   40    0     111.431      1.561      0.002      0.000      0.023
 H10  C10 #11    H11    5    1    5    0     108.428     -0.408      0.003      0.000      0.115
 H11  C10 #11    H10    5    1    5    0     108.428     -0.408      0.002      0.000      0.115
 H10  C10 #11    H12    5    1    5    0     108.780     -0.056      0.003      0.000      0.115
 H12  C10 #11    H10    5    1    5    0     108.780     -0.056      0.002      0.000      0.115
 H11  C10 #11    H12    5    1    5    0     107.136     -1.700      0.002     -0.001      0.115
 H12  C10 #11    H11    5    1    5    0     107.136     -1.700      0.002     -0.001      0.115
 N6   C11 #12    H13   40    1    5    0     111.098      1.228      0.022      0.022      0.335
 H13  C11 #12    N6     5    1   40    0     111.098      1.228      0.003      0.000      0.023
 N6   C11 #12    H14   40    1    5    0     109.918      0.048      0.022      0.001      0.335
 H14  C11 #12    N6     5    1   40    0     109.918      0.048      0.003      0.000      0.023
 N6   C11 #12    H15   40    1    5    0     111.212      1.342      0.022      0.024      0.335
 H15  C11 #12    N6     5    1   40    0     111.212      1.342      0.002      0.000      0.023
 H13  C11 #12    H14    5    1    5    0     107.052     -1.784      0.003     -0.001      0.115
 H14  C11 #12    H13    5    1    5    0     107.052     -1.784      0.003     -0.001      0.115
 H13  C11 #12    H15    5    1    5    0     109.373      0.537      0.003      0.000      0.115
 H15  C11 #12    H13    5    1    5    0     109.373      0.537      0.002      0.000      0.115
 H14  C11 #12    H15    5    1    5    0     108.051     -0.785      0.003     -0.001      0.115
 H15  C11 #12    H14    5    1    5    0     108.051     -0.785      0.002      0.000      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.0628


 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   C6   H1 #13        37 58 37 36        -2.755       0.004      0.025
 C2   N1   H1   C6 #6         37 58 36 37         2.579       0.004      0.025
 C6   N1   H1   C2 #2         37 58 36 37        -2.523       0.003      0.025
 N1   C2   N3   H2 #23        58 37 38  5         0.708       0.000      0.035
 N1   C2   H2   N3 #3         58 37  5 38        -0.652       0.000      0.035
 N3   C2   H2   N1 #1         38 37  5 58         0.654       0.000      0.035
 N3   C4   C5   N9 #10        38 78 78 81         0.000       0.000      0.045
 N3   C4   N9   C5 #5         38 78 81 78         0.000       0.000      0.045
 C5   C4   N9   N3 #3         78 78 81 38         0.000       0.000      0.045
 C4   C5   C6   N7 #8         78 78 37 81        -0.711       0.000      0.045
 C4   C5   N7   C6 #6         78 78 81 37         0.640       0.000      0.045
 C6   C5   N7   C4 #4         37 78 81 78        -0.885       0.001      0.045
 N1   C6   C5   N6 #7         58 37 78 40        -3.344       0.009      0.035
 N1   C6   N6   C5 #5         58 37 40 78         3.448       0.009      0.035
 C5   C6   N6   N1 #1         78 37 40 58        -4.016       0.012      0.035
 C6   N6   C10  C11 #12       37 40  1  1       -36.077      -0.143     -0.005
 C6   N6   C11  C10 #11       37 40  1  1        37.370      -0.153     -0.005
 C10  N6   C11  C6 #6          1 40  1 37       -35.602      -0.139     -0.005
 C5   N7   C8   H7 #14        78 81 80 36         0.617       0.000      0.016
 C5   N7   H7   C8 #9         78 81 36 80        -0.724       0.000      0.016
 C8   N7   H7   C5 #5         80 81 36 78         0.687       0.000      0.016
 N7   C8   N9   H8 #15        81 80 81  5         0.185       0.000      0.057
 N7   C8   H8   N9 #10        81 80  5 81        -0.220       0.000      0.057
 N9   C8   H8   N7 #8         81 80  5 81         0.221       0.000      0.057
 C4   N9   C8   H9 #16        78 81 80 36         0.000       0.000      0.016
 C4   N9   H9   C8 #9         78 81 36 80         0.000       0.000      0.016
 C8   N9   H9   C4 #4         80 81 36 78         0.000       0.000      0.016

     TOTAL OUT-OF-PLANE STRAIN ENERGY =    -0.3899


 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      N3 #3      C4       58  37  38  78     0      -0.735     0.001   0.000   7.000   0.000
 N1   C6 #6      C5 #5      C4       58  37  78  78     0      -1.392     0.004   0.000   6.000   0.000
 N1   C6 #6      C5 #5      N7       58  37  78  81     0     179.625     0.000   0.000   6.000   0.000
 N1   C6 #6      N6 #7      C10      58  37  40   1     0      67.431     3.411   0.000   4.000   0.000
 N1   C6 #6      N6 #7      C11      58  37  40   1     0    -154.528     0.740   0.000   4.000   0.000
 C2   N1 #1      C6 #6      C5       37  58  37  78     0       1.367     0.003   0.000   6.000   0.000
 C2   N1 #1      C6 #6      N6       37  58  37  40     0     177.619     0.010   0.000   6.000   0.000
 C2   N3 #3      C4 #4      C5       37  38  78  78     0       0.628     0.001   0.000   6.000   0.000
 C2   N3 #3      C4 #4      N9       37  38  78  81     0    -179.306     0.001   0.000   6.000   0.000
 N3   C2 #2      N1 #1      C6       38  37  58  37     0      -0.298     0.000   0.000   6.000   0.000
 N3   C2 #2      N1 #1      H1       38  37  58  36     0     176.560     0.022   0.000   6.000   0.000
 N3   C4 #4      C5 #5      C6       38  78  78  37     0       0.455     0.000   0.000   7.000   0.000
 N3   C4 #4      C5 #5      N7       38  78  78  81     0     179.719     0.000   0.000   7.000   0.000
 N3   C4 #4      N9 #10     C8       38  78  81  80     0    -179.911     0.000   0.000   4.000   0.000
 N3   C4 #4      N9 #10     H9       38  78  81  36     0       0.115     0.000   0.000   4.000   0.000
 C4   N3 #3      C2 #2      H2       78  38  37   5     0     178.466     0.005   0.000   7.000   0.000
 C4   C5 #5      C6 #6      N6       78  78  37  40     0    -177.026     0.016   0.000   6.000   0.000
 C4   C5 #5      N7 #8      C8       78  78  81  80     0       0.422     0.000   0.000   4.000   0.000
 C4   C5 #5      N7 #8      H7       78  78  81  36     0    -178.806     0.002   0.000   4.000   0.000
 C4   N9 #10     C8 #9      N7       78  81  80  81     0       0.120     0.000   0.000   4.000   0.000
 C4   N9 #10     C8 #9      H8       78  81  80   5     0     179.889     0.000   0.000   4.000   0.000
 C5   C4 #4      N9 #10     C8       78  78  81  80     0       0.144     0.000   0.000   4.000   0.000
 C5   C4 #4      N9 #10     H9       78  78  81  36     0    -179.830     0.000   0.000   4.000   0.000
 C5   C6 #6      N1 #1      H1       78  37  58  36     0    -175.558     0.036   0.000   6.000   0.000
 C5   C6 #6      N6 #7      C10      78  37  40   1     0    -117.069     3.172   0.000   4.000   0.000
 C5   C6 #6      N6 #7      C11      78  37  40   1     0      20.971     0.512   0.000   4.000   0.000
 C5   N7 #8      C8 #9      N9       78  81  80  81     0      -0.342     0.000   0.000   4.000   0.000
 C5   N7 #8      C8 #9      H8       78  81  80   5     0     179.888     0.000   0.000   4.000   0.000
 C6   N1 #1      C2 #2      H2       37  58  37   5     0    -179.501     0.000   0.000   6.000   0.000
 C6   C5 #5      C4 #4      N9       37  78  78  81     0    -179.601     0.000   0.000   7.000   0.000
 C6   C5 #5      N7 #8      C8       37  78  81  80     0     179.506     0.000   0.000   4.000   0.000
 C6   C5 #5      N7 #8      H7       37  78  81  36     0       0.279     0.000   0.000   4.000   0.000
 C6   N6 #7      C10 #11    H10      37  40   1   5     0      68.111     0.015   0.000   0.000   0.329
 C6   N6 #7      C10 #11    H11      37  40   1   5     0    -171.917     0.015   0.000   0.000   0.329
 C6   N6 #7      C10 #11    H12      37  40   1   5     0     -53.080     0.011   0.000   0.000   0.329
 C6   N6 #7      C11 #12    H13      37  40   1   5     0      46.598     0.039   0.000   0.000   0.329
 C6   N6 #7      C11 #12    H14      37  40   1   5     0     164.899     0.049   0.000   0.000   0.329
 C6   N6 #7      C11 #12    H15      37  40   1   5     0     -75.486     0.051   0.000   0.000   0.329
 N6   C6 #6      N1 #1      H1       40  37  58  36     0       0.694     0.001   0.000   6.000   0.000
 N6   C6 #6      C5 #5      N7       40  37  78  81     0       3.991     0.029   0.000   6.000   0.000
 N7   C5 #5      C4 #4      N9       81  78  78  81     0      -0.336     0.000   0.000   7.000   0.000
 N7   C8 #9      N9 #10     H9       81  80  81  36     0    -179.907     0.000   0.000   4.000   0.000
 N9   C8 #9      N7 #8      H7       81  80  81  36     0     178.925     0.001   0.000   4.000   0.000
 C10  N6 #7      C11 #12    H13       1  40   1   5     0    -174.776     0.005   0.000   0.000   0.250
 C10  N6 #7      C11 #12    H14       1  40   1   5     0     -56.475     0.002   0.000   0.000   0.250
 C10  N6 #7      C11 #12    H15       1  40   1   5     0      63.140     0.002   0.000   0.000   0.250
 C11  N6 #7      C10 #11    H10       1  40   1   5     0     -72.002     0.024   0.000   0.000   0.250
 C11  N6 #7      C10 #11    H11       1  40   1   5     0      47.970     0.024   0.000   0.000   0.250
 C11  N6 #7      C10 #11    H12       1  40   1   5     0     166.807     0.029   0.000   0.000   0.250
 H1   N1 #1      C2 #2      H2       36  58  37   5     0      -2.644     0.013   0.000   6.000   0.000
 H7   N7 #8      C8 #9      H8       36  81  80   5     0      -0.845     0.001   0.000   4.000   0.000
 H8   C8 #9      N9 #10     H9        5  80  81  36     0      -0.138     0.000   0.000   4.000   0.000

   TOTAL TORSION STRAIN ENERGY =     8.2468


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

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    64.622    16.660    35.601   -18.941    39.863     8.098

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C4 #4      N1 #1       2.628    4.062    5.910   -1.848  -10.305  3.975  0.064 
 C5 #5      C2 #2       2.680    5.852    8.267   -2.415   14.687  4.193  0.068 
 C6 #6      N3 #3       2.892    1.583    2.639   -1.056  -24.605  3.995  0.065 
 N6 #7      C2 #2       3.609   -0.001    0.289   -0.290  -29.727  4.055  0.068 
 N6 #7      N3 #3       4.271   -0.052    0.016   -0.068   37.294  3.816  0.072 
 N6 #7      C4 #4       3.757   -0.046    0.177   -0.224  -33.947  4.055  0.068 
 N7 #8      N1 #1       3.680   -0.072    0.072   -0.144    8.365  3.679  0.072 
 N7 #8      C2 #2       4.025   -0.064    0.055   -0.118  -29.716  3.975  0.064 
 N7 #8      N3 #3       3.537   -0.065    0.131   -0.196   28.144  3.708  0.072 
 N7 #8      N6 #7       3.303    0.041    0.390   -0.349   43.583  3.791  0.071 
 C8 #9      C2 #2       4.423   -0.053    0.021   -0.075   25.139  4.055  0.066 
 C8 #9      N3 #3       3.537   -0.047    0.180   -0.228  -26.134  3.816  0.069 
 C8 #9      C6 #6       3.646   -0.015    0.249   -0.264   21.989  4.055  0.066 
 N9 #10     N1 #1       3.971   -0.061    0.027   -0.087   10.348  3.679  0.072 
 N9 #10     C2 #2       3.558   -0.009    0.255   -0.265  -25.174  3.975  0.064 
 N9 #10     C6 #6       3.550   -0.006    0.262   -0.268  -24.310  3.975  0.064 
 C10 #11    N1 #1       2.977    0.618    1.304   -0.687   -5.437  3.819  0.068 
 C10 #11    C2 #2       4.242   -0.063    0.040   -0.102   14.879  4.075  0.067 
 C10 #11    C4 #4       4.688   -0.042    0.011   -0.053   16.013  4.075  0.067 
 C10 #11    C5 #5       3.574    0.024    0.337   -0.312    7.837  4.075  0.067 
 C10 #11    N7 #8       4.318   -0.047    0.014   -0.061  -19.644  3.819  0.068 
 C11 #12    N1 #1       3.633   -0.061    0.128   -0.189   -4.467  3.819  0.068 
 C11 #12    C4 #4       4.392   -0.056    0.025   -0.081   17.078  4.075  0.067 
 C11 #12    C5 #5       3.030    1.161    2.067   -0.906    9.224  4.075  0.067 
 C11 #12    N7 #8       3.196    0.163    0.597   -0.434  -26.433  3.819  0.068 
 C11 #12    C8 #9       4.524   -0.042    0.010   -0.052   17.418  3.914  0.068 
 H1 #13     C4 #4       3.647   -0.027    0.013   -0.040   25.410  3.403  0.031 
 H1 #13     C5 #5       3.234   -0.028    0.060   -0.087   10.711  3.403  0.031 
 H1 #13     N6 #7       2.454   -0.014    0.036   -0.051  -38.107  2.602  0.017 
 H1 #13     C10 #11     2.803    0.042    0.224   -0.182   19.632  3.276  0.033 
 H7 #14     C4 #4       3.199   -0.025    0.068   -0.094   21.353  3.403  0.031 
 H7 #14     C6 #6       3.021    0.001    0.137   -0.136   18.320  3.403  0.031 
 H7 #14     N9 #10      3.126   -0.036    0.039   -0.075  -24.705  3.146  0.036 
 H7 #14     C11 #12     2.787    0.050    0.239   -0.189   19.438  3.276  0.033 
 H8 #15     C4 #4       3.266    0.025    0.155   -0.130    6.973  3.793  0.025 
 H8 #15     C5 #5       3.297    0.016    0.138   -0.122    3.449  3.793  0.025 
 H8 #15     H7 #14      2.540   -0.009    0.069   -0.078    6.492  2.792  0.021 
 H9 #16     C5 #5       3.198   -0.025    0.069   -0.094   10.662  3.403  0.031 
 H9 #16     N7 #8       3.137   -0.036    0.037   -0.073  -24.617  3.146  0.036 
 H9 #16     H8 #15      2.571   -0.013    0.059   -0.072    6.414  2.792  0.021 
 H10 #17    N1 #1       3.480   -0.032    0.025   -0.057    0.000  3.409  0.033 
 H10 #17    C5 #5       3.597   -0.021    0.048   -0.069    0.000  3.793  0.025 
 H10 #17    C6 #6       2.766    0.544    0.923   -0.379    0.000  3.793  0.025 
 H10 #17    C11 #12     2.825    0.228    0.498   -0.270    0.000  3.599  0.028 
 H11 #18    C6 #6       3.339    0.006    0.119   -0.113    0.000  3.793  0.025 
 H11 #18    C11 #12     2.636    0.591    1.012   -0.421    0.000  3.599  0.028 
 H12 #19    N1 #1       2.701    0.229    0.526   -0.297    0.000  3.409  0.033 
 H12 #19    C2 #2       3.880   -0.024    0.018   -0.042    0.000  3.793  0.025 
 H12 #19    C5 #5       3.944   -0.023    0.015   -0.038    0.000  3.793  0.025 
 H12 #19    C6 #6       2.669    0.821    1.296   -0.476    0.000  3.793  0.025 
 H12 #19    C11 #12     3.400   -0.024    0.058   -0.081    0.000  3.599  0.028 
 H12 #19    H1 #13      2.271    0.093    0.255   -0.162    0.000  2.792  0.021 
 H13 #20    C5 #5       2.959    0.220    0.466   -0.246    0.000  3.793  0.025 
 H13 #20    C6 #6       2.678    0.790    1.255   -0.465    0.000  3.793  0.025 
 H13 #20    N7 #8       2.997    0.010    0.162   -0.152    0.000  3.409  0.033 
 H13 #20    C10 #11     3.408   -0.024    0.056   -0.080    0.000  3.599  0.028 
 H13 #20    H7 #14      2.648   -0.018    0.041   -0.060    0.000  2.792  0.021 
 H14 #21    C6 #6       3.352    0.004    0.114   -0.110    0.000  3.793  0.025 
 H14 #21    C10 #11     2.689    0.459    0.829   -0.370    0.000  3.599  0.028 
 H14 #21    H11 #18     2.400    0.107    0.279   -0.172    0.000  2.970  0.022 
 H15 #22    C5 #5       3.107    0.094    0.274   -0.180    0.000  3.793  0.025 
 H15 #22    C6 #6       2.876    0.330    0.625   -0.295    0.000  3.793  0.025 
 H15 #22    N7 #8       2.897    0.051    0.240   -0.189    0.000  3.409  0.033 
 H15 #22    C10 #11     2.760    0.323    0.636   -0.314    0.000  3.599  0.028 
 H15 #22    H7 #14      2.244    0.116    0.291   -0.175    0.000  2.792  0.021 
 H15 #22    H10 #17     2.688   -0.008    0.075   -0.083    0.000  2.970  0.022 
 H15 #22    H11 #18     2.993   -0.021    0.020   -0.041    0.000  2.970  0.022 
 H2 #23     C4 #4       3.247    0.030    0.166   -0.135    7.014  3.793  0.025 
 H2 #23     C5 #5       3.767   -0.025    0.027   -0.051    4.032  3.793  0.025 
 H2 #23     C6 #6       3.339    0.007    0.119   -0.113    5.534  3.793  0.025 
 H2 #23     H1 #13      2.334    0.052    0.187   -0.136    7.162  2.792  0.021 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


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

 New Subject Molecule:
                                                                       9832115511

 
 
 New Structure Name/Conformational Index: COKDEL
 
 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>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 S1 #1        17    O1 #2         7    O2 #3         6    C1 #4         1
 C2 #5         1    C3 #6         4    C4 #7         4    C5 #8         1
 C6 #9         1    C7 #10        1    C8 #11        1    H2 #12        5
 H4 #13        5    H11 #14       5    H12 #15       5    H13 #16       5
 H61 #17       5    H62 #18       5    H63 #19       5    H71 #20       5
 H72 #21       5    H73 #22       5    H81 #23       5    H82 #24       5
 H83 #25       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 S1 #1       S=O    O1 #2       O=S    O2 #3       OS=O   C1 #4       CR  
 C2 #5       CR     C3 #6       CSP    C4 #7       CSP    C5 #8       CR  
 C6 #9       CR     C7 #10      CR     C8 #11      CR     H2 #12      HC  
 H4 #13      HC     H11 #14     HC     H12 #15     HC     H13 #16     HC  
 H61 #17     HC     H62 #18     HC     H63 #19     HC     H71 #20     HC  
 H72 #21     HC     H73 #22     HC     H81 #23     HC     H82 #24     HC  
 H83 #25     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 S1 #1      0.359    O1 #2     -0.500    O2 #3     -0.332    C1 #4      0.194
 C2 #5      0.480    C3 #6     -0.200    C4 #7     -0.177    C5 #8      0.000
 C6 #9      0.000    C7 #10     0.000    C8 #11     0.000    H2 #12     0.000
 H4 #13     0.177    H11 #14    0.000    H12 #15    0.000    H13 #16    0.000
 H61 #17    0.000    H62 #18    0.000    H63 #19    0.000    H71 #20    0.000
 H72 #21    0.000    H73 #22    0.000    H81 #23    0.000    H82 #24    0.000
 H83 #25    0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 S1 #1      0.000    O1 #2      0.000    O2 #3      0.000    C1 #4      0.000
 C2 #5      0.000    C3 #6      0.000    C4 #7      0.000    C5 #8      0.000
 C6 #9      0.000    C7 #10     0.000    C8 #11     0.000    H2 #12     0.000
 H4 #13     0.000    H11 #14    0.000    H12 #15    0.000    H13 #16    0.000
 H61 #17    0.000    H62 #18    0.000    H63 #19    0.000    H71 #20    0.000
 H72 #21    0.000    H73 #22    0.000    H81 #23    0.000    H82 #24    0.000
 H83 #25    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     11.80918
 
 Bond Stretching          2.13773
 Angle Bending            1.64056
 Out-of-Plane Bending     0.00000
 Stretch-Bend             0.17344
 Bond Torsion
     Rotatable Bonds      3.36490
     Ring Bonds           0.00000
     Total Torsion        3.36490
 Nonbonded
     vdW Repulsion       35.05613
     vdW Attraction     -22.20529
     Net vdW             12.85084
 Electrostatic           -8.35829
 
     RMS gradient =  1.58E-02 Kcal/A
 OPTIMOL>  # anal
 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         17    7     0      1.500    1.500    0.000     0.000     8.770
 S1 #1      O2 #3         17    6     0      1.611    1.608    0.003     0.004     5.779
 S1 #1      C1 #4         17    1     0      1.810    1.813   -0.003     0.002     2.841
 O2 #3      C2 #5          6    1     0      1.433    1.418    0.015     0.079     5.047
 C1 #4      H11 #14        1    5     0      1.093    1.093    0.000     0.000     4.766
 C1 #4      H12 #15        1    5     0      1.092    1.093   -0.001     0.000     4.766
 C1 #4      H13 #16        1    5     0      1.093    1.093    0.000     0.000     4.766
 C2 #5      C3 #6          1    4     0      1.481    1.459    0.022     0.153     4.707
 C2 #5      C5 #8          1    1     0      1.563    1.508    0.055     0.820     4.258
 C2 #5      H2 #12         1    5     0      1.100    1.093    0.007     0.015     4.766
 C3 #6      C4 #7          4    4     0      1.201    1.200    0.001     0.002    15.206
 C4 #7      H4 #13         4    5     0      1.066    1.065    0.001     0.000     5.726
 C5 #8      C6 #9          1    1     0      1.545    1.508    0.037     0.385     4.258
 C5 #8      C7 #10         1    1     0      1.541    1.508    0.033     0.320     4.258
 C5 #8      C8 #11         1    1     0      1.542    1.508    0.034     0.333     4.258
 C6 #9      H61 #17        1    5     0      1.096    1.093    0.003     0.003     4.766
 C6 #9      H62 #18        1    5     0      1.096    1.093    0.003     0.002     4.766
 C6 #9      H63 #19        1    5     0      1.096    1.093    0.003     0.003     4.766
 C7 #10     H71 #20        1    5     0      1.095    1.093    0.002     0.001     4.766
 C7 #10     H72 #21        1    5     0      1.096    1.093    0.003     0.003     4.766
 C7 #10     H73 #22        1    5     0      1.096    1.093    0.003     0.003     4.766
 C8 #11     H81 #23        1    5     0      1.095    1.093    0.002     0.002     4.766
 C8 #11     H82 #24        1    5     0      1.096    1.093    0.003     0.004     4.766
 C8 #11     H83 #25        1    5     0      1.095    1.093    0.002     0.001     4.766

      TOTAL BOND STRAIN ENERGY =     2.1377


 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     7   17    6    0     107.163    107.431     -0.268      0.003      1.850
 O1   S1 #1      C1     7   17    1    0     107.525    107.104      0.421      0.005      1.408
 O2   S1 #1      C1     6   17    1    0      93.002     92.132      0.870      0.031      1.863
 S1   O2 #3      C2    17    6    1    0     115.555    111.951      3.604      0.414      1.493
 S1   C1 #4      H11   17    1    5    0     109.331    107.944      1.387      0.026      0.634
 S1   C1 #4      H12   17    1    5    0     108.669    107.944      0.725      0.007      0.634
 S1   C1 #4      H13   17    1    5    0     109.802    107.944      1.858      0.047      0.634
 H11  C1 #4      H12    5    1    5    0     109.463    108.836      0.627      0.004      0.516
 H11  C1 #4      H13    5    1    5    0     110.034    108.836      1.198      0.016      0.516
 H12  C1 #4      H13    5    1    5    0     109.520    108.836      0.684      0.005      0.516
 O2   C2 #5      C3     6    1    4    0     108.407    109.977     -1.570      0.070      1.273
 O2   C2 #5      C5     6    1    1    0     108.804    108.133      0.671      0.010      0.992
 O2   C2 #5      H2     6    1    5    0     110.996    108.577      2.419      0.098      0.781
 C3   C2 #5      C5     4    1    1    0     112.687    110.265      2.422      0.127      1.006
 C3   C2 #5      H2     4    1    5    0     108.300    111.417     -3.117      0.134      0.615
 C5   C2 #5      H2     1    1    5    0     107.669    110.549     -2.880      0.118      0.636
 C2   C3 #6      C4     1    4    4    0     179.407    180.000     -0.593      0.003      0.423
 C3   C4 #7      H4     4    4    5    0     179.964    180.000     -0.036      0.000      0.281
 C2   C5 #8      C6     1    1    1    0     108.994    109.608     -0.614      0.007      0.851
 C2   C5 #8      C7     1    1    1    0     110.790    109.608      1.182      0.026      0.851
 C2   C5 #8      C8     1    1    1    0     111.968    109.608      2.360      0.102      0.851
 C6   C5 #8      C7     1    1    1    0     108.022    109.608     -1.586      0.047      0.851
 C6   C5 #8      C8     1    1    1    0     107.819    109.608     -1.789      0.060      0.851
 C7   C5 #8      C8     1    1    1    0     109.124    109.608     -0.484      0.004      0.851
 C5   C6 #9      H61    1    1    5    0     111.178    110.549      0.629      0.005      0.636
 C5   C6 #9      H62    1    1    5    0     111.684    110.549      1.135      0.018      0.636
 C5   C6 #9      H63    1    1    5    0     111.045    110.549      0.496      0.003      0.636
 H61  C6 #9      H62    5    1    5    0     107.328    108.836     -1.508      0.026      0.516
 H61  C6 #9      H63    5    1    5    0     107.593    108.836     -1.243      0.018      0.516
 H62  C6 #9      H63    5    1    5    0     107.817    108.836     -1.019      0.012      0.516
 C5   C7 #10     H71    1    1    5    0     111.823    110.549      1.274      0.022      0.636
 C5   C7 #10     H72    1    1    5    0     111.075    110.549      0.526      0.004      0.636
 C5   C7 #10     H73    1    1    5    0     111.082    110.549      0.533      0.004      0.636
 H71  C7 #10     H72    5    1    5    0     107.151    108.836     -1.685      0.033      0.516
 H71  C7 #10     H73    5    1    5    0     107.925    108.836     -0.911      0.009      0.516
 H72  C7 #10     H73    5    1    5    0     107.583    108.836     -1.253      0.018      0.516
 C5   C8 #11     H81    1    1    5    0     111.580    110.549      1.031      0.015      0.636
 C5   C8 #11     H82    1    1    5    0     110.923    110.549      0.374      0.002      0.636
 C5   C8 #11     H83    1    1    5    0     111.684    110.549      1.135      0.018      0.636
 H81  C8 #11     H82    5    1    5    0     107.375    108.836     -1.461      0.024      0.516
 H81  C8 #11     H83    5    1    5    0     107.875    108.836     -0.961      0.011      0.516
 H82  C8 #11     H83    5    1    5    0     107.184    108.836     -1.652      0.031      0.516

     TOTAL ANGLE STRAIN ENERGY =     1.6406


 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     7   17    6    0     107.163     -0.268      0.000      0.000      0.300
 O2   S1 #1      O1     6   17    7    0     107.163     -0.268      0.003     -0.001      0.300
 O1   S1 #1      C1     7   17    1    0     107.525      0.421      0.000      0.000      0.300
 C1   S1 #1      O1     1   17    7    0     107.525      0.421     -0.003     -0.001      0.300
 O2   S1 #1      C1     6   17    1    0      93.002      0.870      0.003      0.002      0.300
 C1   S1 #1      O2     1   17    6    0      93.002      0.870     -0.003     -0.002      0.300
 S1   O2 #3      C2    17    6    1    0     115.555      3.604      0.003      0.014      0.500
 C2   O2 #3      S1     1    6   17    0     115.555      3.604      0.015      0.041      0.300
 S1   C1 #4      H11   17    1    5    0     109.331      1.387     -0.003     -0.004      0.350
 H11  C1 #4      S1     5    1   17    0     109.331      1.387      0.000      0.000      0.050
 S1   C1 #4      H12   17    1    5    0     108.669      0.725     -0.003     -0.002      0.350
 H12  C1 #4      S1     5    1   17    0     108.669      0.725     -0.001      0.000      0.050
 S1   C1 #4      H13   17    1    5    0     109.802      1.858     -0.003     -0.005      0.350
 H13  C1 #4      S1     5    1   17    0     109.802      1.858      0.000      0.000      0.050
 H11  C1 #4      H12    5    1    5    0     109.463      0.627      0.000      0.000      0.115
 H12  C1 #4      H11    5    1    5    0     109.463      0.627     -0.001      0.000      0.115
 H11  C1 #4      H13    5    1    5    0     110.034      1.198      0.000      0.000      0.115
 H13  C1 #4      H11    5    1    5    0     110.034      1.198      0.000      0.000      0.115
 H12  C1 #4      H13    5    1    5    0     109.520      0.684     -0.001      0.000      0.115
 H13  C1 #4      H12    5    1    5    0     109.520      0.684      0.000      0.000      0.115
 O2   C2 #5      C3     6    1    4    0     108.407     -1.570      0.015     -0.018      0.300
 C3   C2 #5      O2     4    1    6    0     108.407     -1.570      0.022     -0.026      0.300
 O2   C2 #5      C5     6    1    1    0     108.804      0.671      0.015      0.011      0.417
 C5   C2 #5      O2     1    1    6    0     108.804      0.671      0.055      0.016      0.173
 O2   C2 #5      H2     6    1    5    0     110.996      2.419      0.015      0.040      0.436
 H2   C2 #5      O2     5    1    6    0     110.996      2.419      0.007      0.001      0.013
 C3   C2 #5      C5     4    1    1    0     112.687      2.422      0.022      0.040      0.300
 C5   C2 #5      C3     1    1    4    0     112.687      2.422      0.055      0.100      0.300
 C3   C2 #5      H2     4    1    5    0     108.300     -3.117      0.022     -0.051      0.300
 H2   C2 #5      C3     5    1    4    0     108.300     -3.117      0.007     -0.005      0.100
 C5   C2 #5      H2     1    1    5    0     107.669     -2.880      0.055     -0.090      0.227
 H2   C2 #5      C5     5    1    1    0     107.669     -2.880      0.007     -0.003      0.070
 C2   C5 #8      C6     1    1    1    0     108.994     -0.614      0.055     -0.017      0.206
 C6   C5 #8      C2     1    1    1    0     108.994     -0.614      0.037     -0.012      0.206
 C2   C5 #8      C7     1    1    1    0     110.790      1.182      0.055      0.033      0.206
 C7   C5 #8      C2     1    1    1    0     110.790      1.182      0.033      0.020      0.206
 C2   C5 #8      C8     1    1    1    0     111.968      2.360      0.055      0.067      0.206
 C8   C5 #8      C2     1    1    1    0     111.968      2.360      0.034      0.042      0.206
 C6   C5 #8      C7     1    1    1    0     108.022     -1.586      0.037     -0.030      0.206
 C7   C5 #8      C6     1    1    1    0     108.022     -1.586      0.033     -0.027      0.206
 C6   C5 #8      C8     1    1    1    0     107.819     -1.789      0.037     -0.034      0.206
 C8   C5 #8      C6     1    1    1    0     107.819     -1.789      0.034     -0.032      0.206
 C7   C5 #8      C8     1    1    1    0     109.124     -0.484      0.033     -0.008      0.206
 C8   C5 #8      C7     1    1    1    0     109.124     -0.484      0.034     -0.009      0.206
 C5   C6 #9      H61    1    1    5    0     111.178      0.629      0.037      0.013      0.227
 H61  C6 #9      C5     5    1    1    0     111.178      0.629      0.003      0.000      0.070
 C5   C6 #9      H62    1    1    5    0     111.684      1.135      0.037      0.024      0.227
 H62  C6 #9      C5     5    1    1    0     111.684      1.135      0.003      0.001      0.070
 C5   C6 #9      H63    1    1    5    0     111.045      0.496      0.037      0.010      0.227
 H63  C6 #9      C5     5    1    1    0     111.045      0.496      0.003      0.000      0.070
 H61  C6 #9      H62    5    1    5    0     107.328     -1.508      0.003     -0.001      0.115
 H62  C6 #9      H61    5    1    5    0     107.328     -1.508      0.003     -0.001      0.115
 H61  C6 #9      H63    5    1    5    0     107.593     -1.243      0.003     -0.001      0.115
 H63  C6 #9      H61    5    1    5    0     107.593     -1.243      0.003     -0.001      0.115
 H62  C6 #9      H63    5    1    5    0     107.817     -1.019      0.003     -0.001      0.115
 H63  C6 #9      H62    5    1    5    0     107.817     -1.019      0.003     -0.001      0.115
 C5   C7 #10     H71    1    1    5    0     111.823      1.274      0.033      0.024      0.227
 H71  C7 #10     C5     5    1    1    0     111.823      1.274      0.002      0.000      0.070
 C5   C7 #10     H72    1    1    5    0     111.075      0.526      0.033      0.010      0.227
 H72  C7 #10     C5     5    1    1    0     111.075      0.526      0.003      0.000      0.070
 C5   C7 #10     H73    1    1    5    0     111.082      0.533      0.033      0.010      0.227
 H73  C7 #10     C5     5    1    1    0     111.082      0.533      0.003      0.000      0.070
 H71  C7 #10     H72    5    1    5    0     107.151     -1.685      0.002     -0.001      0.115
 H72  C7 #10     H71    5    1    5    0     107.151     -1.685      0.003     -0.002      0.115
 H71  C7 #10     H73    5    1    5    0     107.925     -0.911      0.002     -0.001      0.115
 H73  C7 #10     H71    5    1    5    0     107.925     -0.911      0.003     -0.001      0.115
 H72  C7 #10     H73    5    1    5    0     107.583     -1.253      0.003     -0.001      0.115
 H73  C7 #10     H72    5    1    5    0     107.583     -1.253      0.003     -0.001      0.115
 C5   C8 #11     H81    1    1    5    0     111.580      1.031      0.034      0.020      0.227
 H81  C8 #11     C5     5    1    1    0     111.580      1.031      0.002      0.000      0.070
 C5   C8 #11     H82    1    1    5    0     110.923      0.374      0.034      0.007      0.227
 H82  C8 #11     C5     5    1    1    0     110.923      0.374      0.003      0.000      0.070
 C5   C8 #11     H83    1    1    5    0     111.684      1.135      0.034      0.022      0.227
 H83  C8 #11     C5     5    1    1    0     111.684      1.135      0.002      0.000      0.070
 H81  C8 #11     H82    5    1    5    0     107.375     -1.461      0.002     -0.001      0.115
 H82  C8 #11     H81    5    1    5    0     107.375     -1.461      0.003     -0.001      0.115
 H81  C8 #11     H83    5    1    5    0     107.875     -0.961      0.002     -0.001      0.115
 H83  C8 #11     H81    5    1    5    0     107.875     -0.961      0.002     -0.001      0.115
 H82  C8 #11     H83    5    1    5    0     107.184     -1.652      0.003     -0.002      0.115
 H83  C8 #11     H82    5    1    5    0     107.184     -1.652      0.002     -0.001      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.1734


 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   S1   O2   C1 #4          7 17  6  1        70.401       0.000      0.000
 O1   S1   C1   O2 #3          7 17  1  6       -70.721       0.000      0.000
 O2   S1   C1   O1 #2          6 17  1  7        64.336       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
 ------------------------------------------------------------------------------------------------------
 S1   O2 #3      C2 #5      C3       17   6   1   4     0      94.592     0.124   0.000   0.000   0.200
 S1   O2 #3      C2 #5      C5       17   6   1   1     0    -142.538     0.138   0.000   0.000   0.200
 S1   O2 #3      C2 #5      H2       17   6   1   5     0     -24.236     0.130   0.000   0.000   0.200
 O1   S1 #1      O2 #3      C2        7  17   6   1     0      64.163     1.153   0.000   1.423   0.000
 O1   S1 #1      C1 #4      H11       7  17   1   5     0     172.927     0.007   0.000   0.000   0.212
 O1   S1 #1      C1 #4      H12       7  17   1   5     0     -67.650     0.008   0.000   0.000   0.212
 O1   S1 #1      C1 #4      H13       7  17   1   5     0      52.119     0.009   0.000   0.000   0.212
 O2   S1 #1      C1 #4      H11       6  17   1   5     0      63.874     0.004   0.000   0.000   0.350
 O2   S1 #1      C1 #4      H12       6  17   1   5     0    -176.703     0.003   0.000   0.000   0.350
 O2   S1 #1      C1 #4      H13       6  17   1   5     0     -56.934     0.002   0.000   0.000   0.350
 O2   C2 #5      C5 #8      C6        6   1   1   1     0      60.551     0.819  -0.688   1.757   0.477
 O2   C2 #5      C5 #8      C7        6   1   1   1     0     179.281     0.000  -0.688   1.757   0.477
 O2   C2 #5      C5 #8      C8        6   1   1   1     0     -58.645     0.759  -0.688   1.757   0.477
 C1   S1 #1      O2 #3      C2        1  17   6   1     0     173.540     0.018   0.000   1.423   0.000
 C2   C5 #8      C6 #9      H61       1   1   1   5     0     177.254     0.000   0.639  -0.630   0.264
 C2   C5 #8      C6 #9      H62       1   1   1   5     0     -62.892    -0.033   0.639  -0.630   0.264
 C2   C5 #8      C6 #9      H63       1   1   1   5     0      57.493     0.044   0.639  -0.630   0.264
 C2   C5 #8      C7 #10     H71       1   1   1   5     0      65.115    -0.060   0.639  -0.630   0.264
 C2   C5 #8      C7 #10     H72       1   1   1   5     0    -175.233     0.001   0.639  -0.630   0.264
 C2   C5 #8      C7 #10     H73       1   1   1   5     0     -55.528     0.076   0.639  -0.630   0.264
 C2   C5 #8      C8 #11     H81       1   1   1   5     0      58.175     0.034   0.639  -0.630   0.264
 C2   C5 #8      C8 #11     H82       1   1   1   5     0     177.846     0.000   0.639  -0.630   0.264
 C2   C5 #8      C8 #11     H83       1   1   1   5     0     -62.654    -0.030   0.639  -0.630   0.264
 C3   C2 #5      C5 #8      C6        4   1   1   1     0    -179.191     0.000   0.000   0.000   0.300
 C3   C2 #5      C5 #8      C7        4   1   1   1     0     -60.461     0.000   0.000   0.000   0.300
 C3   C2 #5      C5 #8      C8        4   1   1   1     0      61.613     0.001   0.000   0.000   0.300
 C6   C5 #8      C2 #5      H2        1   1   1   5     0     -59.827     0.009   0.639  -0.630   0.264
 C6   C5 #8      C7 #10     H71       1   1   1   5     0    -175.569     0.001   0.639  -0.630   0.264
 C6   C5 #8      C7 #10     H72       1   1   1   5     0     -55.917     0.069   0.639  -0.630   0.264
 C6   C5 #8      C7 #10     H73       1   1   1   5     0      63.787    -0.044   0.639  -0.630   0.264
 C6   C5 #8      C8 #11     H81       1   1   1   5     0     -61.711    -0.017   0.639  -0.630   0.264
 C6   C5 #8      C8 #11     H82       1   1   1   5     0      57.960     0.037   0.639  -0.630   0.264
 C6   C5 #8      C8 #11     H83       1   1   1   5     0     177.459     0.000   0.639  -0.630   0.264
 C7   C5 #8      C2 #5      H2        1   1   1   5     0      58.902     0.023   0.639  -0.630   0.264
 C7   C5 #8      C6 #9      H61       1   1   1   5     0      56.807     0.055   0.639  -0.630   0.264
 C7   C5 #8      C6 #9      H62       1   1   1   5     0     176.661     0.000   0.639  -0.630   0.264
 C7   C5 #8      C6 #9      H63       1   1   1   5     0     -62.954    -0.033   0.639  -0.630   0.264
 C7   C5 #8      C8 #11     H81       1   1   1   5     0    -178.803     0.000   0.639  -0.630   0.264
 C7   C5 #8      C8 #11     H82       1   1   1   5     0     -59.132     0.019   0.639  -0.630   0.264
 C7   C5 #8      C8 #11     H83       1   1   1   5     0      60.368     0.002   0.639  -0.630   0.264
 C8   C5 #8      C2 #5      H2        1   1   1   5     0    -179.024     0.000   0.639  -0.630   0.264
 C8   C5 #8      C6 #9      H61       1   1   1   5     0     -60.997    -0.007   0.639  -0.630   0.264
 C8   C5 #8      C6 #9      H62       1   1   1   5     0      58.857     0.023   0.639  -0.630   0.264
 C8   C5 #8      C6 #9      H63       1   1   1   5     0     179.242     0.000   0.639  -0.630   0.264
 C8   C5 #8      C7 #10     H71       1   1   1   5     0     -58.607     0.027   0.639  -0.630   0.264
 C8   C5 #8      C7 #10     H72       1   1   1   5     0      61.046    -0.008   0.639  -0.630   0.264
 C8   C5 #8      C7 #10     H73       1   1   1   5     0    -179.250     0.000   0.639  -0.630   0.264

   TOTAL TORSION STRAIN ENERGY =     3.3649


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

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
     7.857    12.851    35.056   -22.205    -8.358     3.365

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C2 #5      O1 #2       3.041    0.304    0.820   -0.516  -19.336  3.747  0.067 
 C2 #5      C1 #4       3.871   -0.067    0.084   -0.152    5.900  3.938  0.068 
 C3 #6      S1 #1       3.339    0.910    2.112   -1.202   -5.269  4.206  0.134 
 C3 #6      O1 #2       4.144   -0.054    0.027   -0.081    7.918  3.889  0.062 
 C3 #6      C1 #4       4.632   -0.044    0.012   -0.056   -2.745  4.053  0.067 
 C4 #7      S1 #1       4.240   -0.134    0.121   -0.255   -4.912  4.206  0.134 
 C4 #7      O2 #3       3.414    0.032    0.338   -0.307    4.224  3.909  0.064 
 C5 #8      S1 #1       3.826   -0.095    0.324   -0.419    0.000  4.111  0.131 
 C5 #8      O1 #2       4.015   -0.057    0.027   -0.085    0.000  3.747  0.067 
 C5 #8      C4 #7       3.592    0.005    0.299   -0.293    0.000  4.053  0.067 
 C6 #9      S1 #1       3.972   -0.125    0.203   -0.328    0.000  4.111  0.131 
 C6 #9      O1 #2       3.694   -0.066    0.080   -0.146    0.000  3.747  0.067 
 C6 #9      O2 #3       2.900    0.748    1.492   -0.744    0.000  3.771  0.068 
 C6 #9      C3 #6       3.865   -0.060    0.122   -0.182    0.000  4.053  0.067 
 C7 #10     O2 #3       3.800   -0.068    0.062   -0.129    0.000  3.771  0.068 
 C7 #10     C3 #6       3.031    1.079    1.955   -0.876    0.000  4.053  0.067 
 C7 #10     C4 #7       3.824   -0.056    0.139   -0.195    0.000  4.053  0.067 
 C8 #11     S1 #1       4.537   -0.101    0.036   -0.137    0.000  4.111  0.131 
 C8 #11     O2 #3       2.938    0.617    1.302   -0.685    0.000  3.771  0.068 
 C8 #11     C3 #6       3.066    0.927    1.742   -0.815    0.000  4.053  0.067 
 C8 #11     C4 #7       3.865   -0.060    0.122   -0.182    0.000  4.053  0.067 
 H2 #12     S1 #1       2.609    2.294    3.441   -1.147    0.000  3.841  0.047 
 H2 #12     O1 #2       2.604    0.245    0.568   -0.323    0.000  3.280  0.036 
 H2 #12     C4 #7       3.200    0.038    0.182   -0.144    0.000  3.763  0.025 
 H2 #12     C6 #9       2.729    0.377    0.714   -0.337    0.000  3.599  0.028 
 H2 #12     C7 #10      2.754    0.332    0.650   -0.318    0.000  3.599  0.028 
 H2 #12     C8 #11      3.501   -0.027    0.040   -0.067    0.000  3.599  0.028 
 H4 #13     C2 #5       3.748   -0.026    0.017   -0.043    5.571  3.599  0.028 
 H11 #14    O1 #2       3.594   -0.029    0.011   -0.040    0.000  3.280  0.036 
 H11 #14    O2 #3       2.698    0.162    0.436   -0.274    0.000  3.325  0.035 
 H12 #15    O1 #2       2.968   -0.013    0.126   -0.139    0.000  3.280  0.036 
 H12 #15    O2 #3       3.467   -0.033    0.021   -0.054    0.000  3.325  0.035 
 H13 #16    O1 #2       2.867    0.017    0.191   -0.174    0.000  3.280  0.036 
 H13 #16    O2 #3       2.640    0.239    0.554   -0.316    0.000  3.325  0.035 
 H61 #17    C2 #5       3.499   -0.027    0.040   -0.067    0.000  3.599  0.028 
 H61 #17    C7 #10      2.720    0.395    0.739   -0.344    0.000  3.599  0.028 
 H61 #17    C8 #11      2.751    0.338    0.659   -0.320    0.000  3.599  0.028 
 H62 #18    S1 #1       3.562   -0.033    0.122   -0.155    0.000  3.841  0.047 
 H62 #18    O1 #2       3.361   -0.035    0.026   -0.062    0.000  3.280  0.036 
 H62 #18    O2 #3       2.602    0.301    0.648   -0.347    0.000  3.325  0.035 
 H62 #18    C1 #4       3.875   -0.024    0.011   -0.035    0.000  3.599  0.028 
 H62 #18    C2 #5       2.809    0.249    0.529   -0.280    0.000  3.599  0.028 
 H62 #18    C7 #10      3.472   -0.027    0.044   -0.071    0.000  3.599  0.028 
 H62 #18    C8 #11      2.740    0.357    0.685   -0.328    0.000  3.599  0.028 
 H62 #18    H2 #12      3.133   -0.020    0.011   -0.030    0.000  2.970  0.022 
 H63 #19    S1 #1       3.944   -0.046    0.034   -0.080    0.000  3.841  0.047 
 H63 #19    O1 #2       3.296   -0.036    0.034   -0.070    0.000  3.280  0.036 
 H63 #19    O2 #3       3.247   -0.035    0.048   -0.082    0.000  3.325  0.035 
 H63 #19    C2 #5       2.755    0.330    0.647   -0.317    0.000  3.599  0.028 
 H63 #19    C7 #10      2.768    0.309    0.616   -0.307    0.000  3.599  0.028 
 H63 #19    C8 #11      3.466   -0.027    0.045   -0.072    0.000  3.599  0.028 
 H63 #19    H2 #12      2.497    0.045    0.179   -0.133    0.000  2.970  0.022 
 H71 #20    C2 #5       2.861    0.186    0.435   -0.249    0.000  3.599  0.028 
 H71 #20    C3 #6       2.765    0.508    0.876   -0.369    0.000  3.763  0.025 
 H71 #20    C4 #7       3.238    0.026    0.159   -0.133    0.000  3.763  0.025 
 H71 #20    C6 #9       3.472   -0.027    0.044   -0.071    0.000  3.599  0.028 
 H71 #20    C8 #11      2.763    0.318    0.629   -0.311    0.000  3.599  0.028 
 H72 #21    C2 #5       3.516   -0.028    0.038   -0.065    0.000  3.599  0.028 
 H72 #21    C6 #9       2.710    0.414    0.767   -0.352    0.000  3.599  0.028 
 H72 #21    C8 #11      2.772    0.303    0.608   -0.305    0.000  3.599  0.028 
 H72 #21    H61 #17     2.471    0.059    0.202   -0.143    0.000  2.970  0.022 
 H72 #21    H63 #19     3.077   -0.021    0.014   -0.034    0.000  2.970  0.022 
 H73 #22    C2 #5       2.773    0.301    0.606   -0.304    0.000  3.599  0.028 
 H73 #22    C3 #6       3.335    0.002    0.112   -0.110    0.000  3.763  0.025 
 H73 #22    C6 #9       2.775    0.298    0.601   -0.303    0.000  3.599  0.028 
 H73 #22    C8 #11      3.479   -0.027    0.043   -0.070    0.000  3.599  0.028 
 H73 #22    H2 #12      2.519    0.036    0.162   -0.126    0.000  2.970  0.022 
 H73 #22    H61 #17     3.101   -0.020    0.012   -0.033    0.000  2.970  0.022 
 H73 #22    H63 #19     2.596    0.010    0.114   -0.104    0.000  2.970  0.022 
 H81 #23    S1 #1       4.168   -0.039    0.016   -0.055    0.000  3.841  0.047 
 H81 #23    O2 #3       2.618    0.273    0.606   -0.333    0.000  3.325  0.035 
 H81 #23    C2 #5       2.825    0.228    0.498   -0.270    0.000  3.599  0.028 
 H81 #23    C3 #6       3.420   -0.011    0.083   -0.094    0.000  3.763  0.025 
 H81 #23    C6 #9       2.762    0.320    0.632   -0.312    0.000  3.599  0.028 
 H81 #23    C7 #10      3.482   -0.027    0.043   -0.070    0.000  3.599  0.028 
 H81 #23    H61 #17     3.127   -0.020    0.011   -0.031    0.000  2.970  0.022 
 H81 #23    H62 #18     2.553    0.023    0.138   -0.115    0.000  2.970  0.022 
 H82 #24    C2 #5       3.529   -0.028    0.036   -0.064    0.000  3.599  0.028 
 H82 #24    C6 #9       2.721    0.393    0.736   -0.343    0.000  3.599  0.028 
 H82 #24    C7 #10      2.754    0.332    0.650   -0.318    0.000  3.599  0.028 
 H82 #24    H61 #17     2.519    0.036    0.162   -0.126    0.000  2.970  0.022 
 H82 #24    H62 #18     3.052   -0.021    0.015   -0.036    0.000  2.970  0.022 
 H82 #24    H71 #20     3.092   -0.020    0.013   -0.033    0.000  2.970  0.022 
 H82 #24    H72 #21     2.561    0.020    0.134   -0.113    0.000  2.970  0.022 
 H83 #25    O2 #3       3.355   -0.035    0.031   -0.067    0.000  3.325  0.035 
 H83 #25    C2 #5       2.861    0.185    0.434   -0.249    0.000  3.599  0.028 
 H83 #25    C3 #6       2.785    0.463    0.815   -0.352    0.000  3.763  0.025 
 H83 #25    C4 #7       3.270    0.017    0.142   -0.125    0.000  3.763  0.025 
 H83 #25    C6 #9       3.470   -0.027    0.045   -0.071    0.000  3.599  0.028 
 H83 #25    C7 #10      2.775    0.298    0.601   -0.303    0.000  3.599  0.028 
 H83 #25    H71 #20     2.575    0.016    0.125   -0.109    0.000  2.970  0.022 
 H83 #25    H72 #21     3.138   -0.019    0.011   -0.030    0.000  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


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

 New Subject Molecule:
                                                                       9832115511

 
 
 New Structure Name/Conformational Index: COKROJ

 RING  1 HAS   1 SUBRINGS
       PI PAIR ON O OR S          11
 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>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 H1 #1         5    H2 #2         5    H3 #3         5    H4 #4         5
 H5 #5         5    H6 #6         5    H7 #7         5    H8 #8         5
 H9 #9        28    H10 #10      28    O1 #11       59    N1 #12       65
 C1 #13       64    C2 #14       64    C3 #15       63    C4 #16        1
 N2 #17       62    C5 #18       37    C6 #19       37    C7 #20       37
 C8 #21       37    C9 #22       37    C10 #23      37    N3 #24       40
 O2 #25       32    O3 #26       32    S1 #27       18
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 H1 #1       HC     H2 #2       HC     H3 #3       HC     H4 #4       HC  
 H5 #5       HC     H6 #6       HC     H7 #7       HC     H8 #8       HC  
 H9 #9       HNCC   H10 #10     HNCC   O1 #11      OFUR   N1 #12      N5A 
 C1 #13      C5B    C2 #14      C5B    C3 #15      C5A    C4 #16      CR  
 N2 #17      NM     C5 #18      CB     C6 #19      CB     C7 #20      CB  
 C8 #21      CB     C9 #22      CB     C10 #23     CB     N3 #24      NC=C
 O2 #25      O2S    O3 #26      O2S    S1 #27      SO2N
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 H1 #1      0.150    H2 #2      0.000    H3 #3      0.000    H4 #4      0.000
 H5 #5      0.150    H6 #6      0.150    H7 #7      0.150    H8 #8      0.150
 H9 #9      0.400    H10 #10    0.400    O1 #11    -0.019    N1 #12    -0.410
 C1 #13    -0.017    C2 #14    -0.150    C3 #15    -0.040    C4 #16     0.180
 N2 #17    -0.234    C5 #18    -0.009    C6 #19    -0.150    C7 #20    -0.150
 C8 #21     0.100    C9 #22    -0.150    C10 #23   -0.150    N3 #24    -0.900
 O2 #25    -0.650    O3 #26    -0.650    S1 #27     0.849
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 H1 #1      0.000    H2 #2      0.000    H3 #3      0.000    H4 #4      0.000
 H5 #5      0.000    H6 #6      0.000    H7 #7      0.000    H8 #8      0.000
 H9 #9      0.000    H10 #10    0.000    O1 #11     0.000    N1 #12     0.000
 C1 #13     0.000    C2 #14     0.000    C3 #15     0.000    C4 #16     0.000
 N2 #17    -1.000    C5 #18     0.000    C6 #19     0.000    C7 #20     0.000
 C8 #21     0.000    C9 #22     0.000    C10 #23    0.000    N3 #24     0.000
 O2 #25     0.000    O3 #26     0.000    S1 #27     0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     46.31871
 
 Bond Stretching          2.42572
 Angle Bending           13.31079
 Out-of-Plane Bending     0.80083
 Stretch-Bend            -0.07507
 Bond Torsion
     Rotatable Bonds      3.17103
     Ring Bonds           0.54142
     Total Torsion        3.71245
 Nonbonded
     vdW Repulsion       45.45046
     vdW Attraction     -25.69935
     Net vdW             19.75111
 Electrostatic            6.39288
 
     RMS gradient =  1.64E-02 Kcal/A
 OPTIMOL>  # anal
 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
 ----------------------------------------------------------------------------------------
 H1 #1      C2 #14         5   64     0      1.079    1.080   -0.001     0.001     5.506
 H2 #2      C4 #16         5    1     0      1.094    1.093    0.001     0.001     4.766
 H3 #3      C4 #16         5    1     0      1.094    1.093    0.001     0.001     4.766
 H4 #4      C4 #16         5    1     0      1.094    1.093    0.001     0.001     4.766
 H5 #5      C6 #19         5   37     0      1.087    1.084    0.003     0.003     5.306
 H6 #6      C7 #20         5   37     0      1.085    1.084    0.001     0.001     5.306
 H7 #7      C9 #22         5   37     0      1.085    1.084    0.001     0.000     5.306
 H8 #8      C10 #23        5   37     0      1.086    1.084    0.002     0.001     5.306
 H9 #9      N3 #24        28   40     0      1.015    1.018   -0.003     0.006     6.576
 H10 #10    N3 #24        28   40     0      1.014    1.018   -0.004     0.007     6.576
 O1 #11     N1 #12        59   65     0      1.381    1.388   -0.007     0.018     4.756
 O1 #11     C3 #15        59   63     0      1.358    1.360   -0.002     0.002     5.787
 N1 #12     C1 #13        65   64     0      1.338    1.335    0.003     0.006     8.258
 C1 #13     C2 #14        64   64     0      1.416    1.418   -0.002     0.001     4.313
 C1 #13     N2 #17        64   62     0      1.375    1.364    0.011     0.057     6.273
 C2 #14     C3 #15        64   63     0      1.371    1.377   -0.006     0.017     7.118
 C3 #15     C4 #16        63    1     0      1.470    1.471   -0.001     0.001     4.481
 N2 #17     S1 #27        62   18     0      1.593    1.570    0.023     0.199     5.510
 C5 #18     C6 #19        37   37     0      1.393    1.374    0.019     0.143     5.573
 C5 #18     C10 #23       37   37     0      1.395    1.374    0.021     0.176     5.573
 C5 #18     S1 #27        37   18     0      1.817    1.770    0.047     0.472     3.281
 C6 #19     C7 #20        37   37     0      1.397    1.374    0.023     0.207     5.573
 C7 #20     C8 #21        37   37     0      1.400    1.374    0.026     0.253     5.573
 C8 #21     C9 #22        37   37     0      1.400    1.374    0.026     0.254     5.573
 C8 #21     N3 #24        37   40     0      1.405    1.398    0.007     0.024     6.168
 C9 #22     C10 #23       37   37     0      1.397    1.374    0.023     0.205     5.573
 O2 #25     S1 #27        32   18     0      1.467    1.450    0.017     0.226    10.748
 O3 #26     S1 #27        32   18     0      1.464    1.450    0.014     0.146    10.748

      TOTAL BOND STRAIN ENERGY =     2.4257


 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
 -------------------------------------------------------------------------------------------------
 N1   O1 #11     C3    65   59   63    0     109.376    107.755      1.621      0.100      1.750
 O1   N1 #12     C1    59   65   64    0     106.333    103.452      2.881      0.319      1.788
 N1   C1 #13     C2    65   64   64    0     110.502    113.570     -3.068      0.193      0.916
 N1   C1 #13     N2    65   64   62    0     126.352    121.703      4.649      0.492      1.073
 C2   C1 #13     N2    64   64   62    0     123.144    126.560     -3.416      0.232      0.885
 H1   C2 #14     C1     5   64   64    0     127.781    127.405      0.376      0.002      0.546
 H1   C2 #14     C3     5   64   63    0     127.497    126.170      1.327      0.019      0.501
 C1   C2 #14     C3    64   64   63    0     104.722    108.239     -3.517      0.241      0.866
 O1   C3 #15     C2    59   63   64    0     109.067    110.108     -1.041      0.025      1.035
 O1   C3 #15     C4    59   63    1    0     116.446    115.253      1.193      0.036      1.175
 C2   C3 #15     C4    64   63    1    0     134.488    131.378      3.110      0.153      0.737
 H2   C4 #16     H3     5    1    5    0     108.369    108.836     -0.467      0.002      0.516
 H2   C4 #16     H4     5    1    5    0     108.062    108.836     -0.774      0.007      0.516
 H2   C4 #16     C3     5    1   63    0     110.579    110.467      0.112      0.000      0.621
 H3   C4 #16     H4     5    1    5    0     108.065    108.836     -0.771      0.007      0.516
 H3   C4 #16     C3     5    1   63    0     110.579    110.467      0.112      0.000      0.621
 H4   C4 #16     C3     5    1   63    0     111.084    110.467      0.617      0.005      0.621
 C1   N2 #17     S1    64   62   18    0     121.517    110.366     11.151      3.310      1.317
 C6   C5 #18     C10   37   37   37    0     120.730    119.977      0.753      0.008      0.669
 C6   C5 #18     S1    37   37   18    0     120.269    113.991      6.278      0.850      1.029
 C10  C5 #18     S1    37   37   18    0     118.971    113.991      4.980      0.540      1.029
 H5   C6 #19     C5     5   37   37    0     119.877    120.571     -0.694      0.006      0.563
 H5   C6 #19     C7     5   37   37    0     120.726    120.571      0.155      0.000      0.563
 C5   C6 #19     C7    37   37   37    0     119.378    119.977     -0.599      0.005      0.669
 H6   C7 #20     C6     5   37   37    0     118.612    120.571     -1.959      0.048      0.563
 H6   C7 #20     C8     5   37   37    0     120.708    120.571      0.137      0.000      0.563
 C6   C7 #20     C8    37   37   37    0     120.679    119.977      0.702      0.007      0.669
 C7   C8 #21     C9    37   37   37    0     118.983    119.977     -0.994      0.015      0.669
 C7   C8 #21     N3    37   37   40    0     120.169    121.633     -1.464      0.050      1.045
 C9   C8 #21     N3    37   37   40    0     120.116    121.633     -1.517      0.053      1.045
 H7   C9 #22     C8     5   37   37    0     120.533    120.571     -0.038      0.000      0.563
 H7   C9 #22     C10    5   37   37    0     118.850    120.571     -1.721      0.037      0.563
 C8   C9 #22     C10   37   37   37    0     120.614    119.977      0.637      0.006      0.669
 H8   C10 #23    C5     5   37   37    0     119.888    120.571     -0.683      0.006      0.563
 H8   C10 #23    C9     5   37   37    0     120.706    120.571      0.135      0.000      0.563
 C5   C10 #23    C9    37   37   37    0     119.405    119.977     -0.572      0.005      0.669
 H9   N3 #24     H10   28   40   28    0     112.645    109.160      3.485      0.146      0.560
 H9   N3 #24     C8    28   40   37    0     112.268    110.288      1.980      0.056      0.662
 H10  N3 #24     C8    28   40   37    0     112.432    110.288      2.144      0.066      0.662
 N2   S1 #27     C5    62   18   37    0     108.127    110.665     -2.538      0.169      1.178
 N2   S1 #27     O2    62   18   32    0     112.807    121.426     -8.619      2.289      1.326
 N2   S1 #27     O3    62   18   32    0     116.910    121.426     -4.516      0.611      1.326
 C5   S1 #27     O2    37   18   32    0     100.830    105.280     -4.450      0.670      1.497
 C5   S1 #27     O3    37   18   32    0     103.500    105.280     -1.780      0.105      1.497
 O2   S1 #27     O3    32   18   32    0     112.767    120.924     -8.157      2.419      1.569

     TOTAL ANGLE STRAIN ENERGY =    13.3108


 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
 -------------------------------------------------------------------------------------------------
 N1   O1 #11     C3    65   59   63    0     109.376      1.621     -0.007     -0.026      0.874
 C3   O1 #11     N1    63   59   65    0     109.376      1.621     -0.002     -0.007      0.723
 O1   N1 #12     C1    59   65   64    0     106.333      2.881     -0.007     -0.061      1.177
 C1   N1 #12     O1    64   65   59    0     106.333      2.881      0.003      0.014      0.594
 N1   C1 #13     C2    65   64   64    0     110.502     -3.068      0.003     -0.010      0.403
 C2   C1 #13     N1    64   64   65    0     110.502     -3.068     -0.002      0.001      0.079
 N1   C1 #13     N2    65   64   62    0     126.352      4.649      0.003      0.011      0.300
 N2   C1 #13     N1    62   64   65    0     126.352      4.649      0.011      0.040      0.300
 C2   C1 #13     N2    64   64   62    0     123.144     -3.416     -0.002      0.004      0.300
 N2   C1 #13     C2    62   64   64    0     123.144     -3.416      0.011     -0.029      0.300
 H1   C2 #14     C1     5   64   64    0     127.781      0.376     -0.001      0.000      0.085
 C1   C2 #14     H1    64   64    5    0     127.781      0.376     -0.002     -0.001      0.369
 H1   C2 #14     C3     5   64   63    0     127.497      1.327     -0.001      0.000      0.086
 C3   C2 #14     H1    63   64    5    0     127.497      1.327     -0.006     -0.007      0.345
 C1   C2 #14     C3    64   64   63    0     104.722     -3.517     -0.002      0.000      0.030
 C3   C2 #14     C1    63   64   64    0     104.722     -3.517     -0.006      0.011      0.206
 O1   C3 #15     C2    59   63   64    0     109.067     -1.041     -0.002      0.005      0.852
 C2   C3 #15     O1    64   63   59    0     109.067     -1.041     -0.006      0.005      0.332
 O1   C3 #15     C4    59   63    1    0     116.446      1.193     -0.002     -0.002      0.300
 C4   C3 #15     O1     1   63   59    0     116.446      1.193     -0.001     -0.001      0.300
 C2   C3 #15     C4    64   63    1    0     134.488      3.110     -0.006     -0.014      0.300
 C4   C3 #15     C2     1   63   64    0     134.488      3.110     -0.001     -0.003      0.300
 H2   C4 #16     H3     5    1    5    0     108.369     -0.467      0.001      0.000      0.115
 H3   C4 #16     H2     5    1    5    0     108.369     -0.467      0.001      0.000      0.115
 H2   C4 #16     H4     5    1    5    0     108.062     -0.774      0.001      0.000      0.115
 H4   C4 #16     H2     5    1    5    0     108.062     -0.774      0.001      0.000      0.115
 H2   C4 #16     C3     5    1   63    0     110.579      0.112      0.001      0.000      0.100
 C3   C4 #16     H2    63    1    5    0     110.579      0.112     -0.001      0.000      0.300
 H3   C4 #16     H4     5    1    5    0     108.065     -0.771      0.001      0.000      0.115
 H4   C4 #16     H3     5    1    5    0     108.065     -0.771      0.001      0.000      0.115
 H3   C4 #16     C3     5    1   63    0     110.579      0.112      0.001      0.000      0.100
 C3   C4 #16     H3    63    1    5    0     110.579      0.112     -0.001      0.000      0.300
 H4   C4 #16     C3     5    1   63    0     111.084      0.617      0.001      0.000      0.100
 C3   C4 #16     H4    63    1    5    0     111.084      0.617     -0.001     -0.001      0.300
 C1   N2 #17     S1    64   62   18    0     121.517     11.151      0.011      0.096      0.300
 S1   N2 #17     C1    18   62   64    0     121.517     11.151      0.023      0.321      0.500
 C6   C5 #18     C10   37   37   37    0     120.730      0.753      0.019     -0.015     -0.411
 C10  C5 #18     C6    37   37   37    0     120.730      0.753      0.021     -0.017     -0.411
 C6   C5 #18     S1    37   37   18    0     120.269      6.278      0.019      0.091      0.300
 S1   C5 #18     C6    18   37   37    0     120.269      6.278      0.047      0.369      0.500
 C10  C5 #18     S1    37   37   18    0     118.971      4.980      0.021      0.080      0.300
 S1   C5 #18     C10   18   37   37    0     118.971      4.980      0.047      0.293      0.500
 H5   C6 #19     C5     5   37   37    0     119.877     -0.694      0.003     -0.001      0.279
 C5   C6 #19     H5    37   37    5    0     119.877     -0.694      0.019     -0.008      0.250
 H5   C6 #19     C7     5   37   37    0     120.726      0.155      0.003      0.000      0.279
 C7   C6 #19     H5    37   37    5    0     120.726      0.155      0.023      0.002      0.250
 C5   C6 #19     C7    37   37   37    0     119.378     -0.599      0.019      0.012     -0.411
 C7   C6 #19     C5    37   37   37    0     119.378     -0.599      0.023      0.014     -0.411
 H6   C7 #20     C6     5   37   37    0     118.612     -1.959      0.001     -0.002      0.279
 C6   C7 #20     H6    37   37    5    0     118.612     -1.959      0.023     -0.029      0.250
 H6   C7 #20     C8     5   37   37    0     120.708      0.137      0.001      0.000      0.279
 C8   C7 #20     H6    37   37    5    0     120.708      0.137      0.026      0.002      0.250
 C6   C7 #20     C8    37   37   37    0     120.679      0.702      0.023     -0.017     -0.411
 C8   C7 #20     C6    37   37   37    0     120.679      0.702      0.026     -0.019     -0.411
 C7   C8 #21     C9    37   37   37    0     118.983     -0.994      0.026      0.026     -0.411
 C9   C8 #21     C7    37   37   37    0     118.983     -0.994      0.026      0.026     -0.411
 C7   C8 #21     N3    37   37   40    0     120.169     -1.464      0.026     -0.041      0.429
 N3   C8 #21     C7    40   37   37    0     120.169     -1.464      0.007     -0.024      0.901
 C9   C8 #21     N3    37   37   40    0     120.116     -1.517      0.026     -0.042      0.429
 N3   C8 #21     C9    40   37   37    0     120.116     -1.517      0.007     -0.025      0.901
 H7   C9 #22     C8     5   37   37    0     120.533     -0.038      0.001      0.000      0.279
 C8   C9 #22     H7    37   37    5    0     120.533     -0.038      0.026     -0.001      0.250
 H7   C9 #22     C10    5   37   37    0     118.850     -1.721      0.001     -0.001      0.279
 C10  C9 #22     H7    37   37    5    0     118.850     -1.721      0.023     -0.025      0.250
 C8   C9 #22     C10   37   37   37    0     120.614      0.637      0.026     -0.017     -0.411
 C10  C9 #22     C8    37   37   37    0     120.614      0.637      0.023     -0.015     -0.411
 H8   C10 #23    C5     5   37   37    0     119.888     -0.683      0.002     -0.001      0.279
 C5   C10 #23    H8    37   37    5    0     119.888     -0.683      0.021     -0.009      0.250
 H8   C10 #23    C9     5   37   37    0     120.706      0.135      0.002      0.000      0.279
 C9   C10 #23    H8    37   37    5    0     120.706      0.135      0.023      0.002      0.250
 C5   C10 #23    C9    37   37   37    0     119.405     -0.572      0.021      0.013     -0.411
 C9   C10 #23    C5    37   37   37    0     119.405     -0.572      0.023      0.014     -0.411
 H9   N3 #24     H10   28   40   28    0     112.645      3.485     -0.003     -0.003      0.094
 H10  N3 #24     H9    28   40   28    0     112.645      3.485     -0.004     -0.003      0.094
 H9   N3 #24     C8    28   40   37    0     112.268      1.980     -0.003     -0.003      0.186
 C8   N3 #24     H9    37   40   28    0     112.268      1.980      0.007      0.016      0.423
 H10  N3 #24     C8    28   40   37    0     112.432      2.144     -0.004     -0.004      0.186
 C8   N3 #24     H10   37   40   28    0     112.432      2.144      0.007      0.017      0.423
 N2   S1 #27     C5    62   18   37    0     108.127     -2.538      0.023     -0.044      0.300
 C5   S1 #27     N2    37   18   62    0     108.127     -2.538      0.047     -0.090      0.300
 N2   S1 #27     O2    62   18   32    0     112.807     -8.619      0.023     -0.149      0.300
 O2   S1 #27     N2    32   18   62    0     112.807     -8.619      0.017     -0.113      0.300
 N2   S1 #27     O3    62   18   32    0     116.910     -4.516      0.023     -0.078      0.300
 O3   S1 #27     N2    32   18   62    0     116.910     -4.516      0.014     -0.047      0.300
 C5   S1 #27     O2    37   18   32    0     100.830     -4.450      0.047     -0.157      0.300
 O2   S1 #27     C5    32   18   37    0     100.830     -4.450      0.017     -0.058      0.300
 C5   S1 #27     O3    37   18   32    0     103.500     -1.780      0.047     -0.063      0.300
 O3   S1 #27     C5    32   18   37    0     103.500     -1.780      0.014     -0.019      0.300
 O2   S1 #27     O3    32   18   32    0     112.767     -8.157      0.017     -0.144      0.404
 O3   S1 #27     O2    32   18   32    0     112.767     -8.157      0.014     -0.115      0.404

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.0751


 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   C1   C2   N2 #17        65 64 64 62         0.338       0.000      0.040
 N1   C1   N2   C2 #14        65 64 62 64        -0.393       0.000      0.040
 C2   C1   N2   N1 #12        64 64 62 65         0.378       0.000      0.040
 H1   C2   C1   C3 #15         5 64 64 63        -0.111       0.000      0.006
 H1   C2   C3   C1 #13         5 64 63 64         0.110       0.000      0.006
 C1   C2   C3   H1 #1         64 64 63  5        -0.091       0.000      0.006
 O1   C3   C2   C4 #16        59 63 64  1         0.000       0.000      0.050
 O1   C3   C4   C2 #14        59 63  1 64         0.000       0.000      0.050
 C2   C3   C4   O1 #11        64 63  1 59         0.000       0.000      0.050
 C6   C5   C10  S1 #27        37 37 37 18         1.717       0.002      0.035
 C6   C5   S1   C10 #23       37 37 18 37        -1.709       0.002      0.035
 C10  C5   S1   C6 #19        37 37 18 37         1.687       0.002      0.035
 H5   C6   C5   C7 #20         5 37 37 37         1.387       0.001      0.015
 H5   C6   C7   C5 #18         5 37 37 37        -1.399       0.001      0.015
 C5   C6   C7   H5 #5         37 37 37  5         1.380       0.001      0.015
 H6   C7   C6   C8 #21         5 37 37 37        -0.326       0.000      0.015
 H6   C7   C8   C6 #19         5 37 37 37         0.333       0.000      0.015
 C6   C7   C8   H6 #6         37 37 37  5        -0.333       0.000      0.015
 C7   C8   C9   N3 #24        37 37 37 40         8.457       0.072      0.046
 C7   C8   N3   C9 #22        37 37 40 37        -8.557       0.074      0.046
 C9   C8   N3   C7 #20        37 37 40 37         8.553       0.074      0.046
 H7   C9   C8   C10 #23        5 37 37 37        -0.541       0.000      0.015
 H7   C9   C10  C8 #21         5 37 37 37         0.532       0.000      0.015
 C8   C9   C10  H7 #7         37 37 37  5        -0.542       0.000      0.015
 H8   C10  C5   C9 #22         5 37 37 37        -0.185       0.000      0.015
 H8   C10  C9   C5 #18         5 37 37 37         0.186       0.000      0.015
 C5   C10  C9   H8 #8         37 37 37  5        -0.184       0.000      0.015
 H9   N3   H10  C8 #21        28 40 28 37        46.705       0.191      0.004
 H9   N3   C8   H10 #10       28 40 37 28       -46.540       0.190      0.004
 H10  N3   C8   H9 #9         28 40 37 28        46.611       0.191      0.004

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.8008


 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
 ------------------------------------------------------------------------------------------------------
 H1   C2 #14     C1 #13     N1        5  64  64  65     0    -179.999     0.000   0.000   7.000   0.000
 H1   C2 #14     C1 #13     N2        5  64  64  62     0      -0.403     0.000   0.000   7.000   0.000
 H1   C2 #14     C3 #15     O1        5  64  63  59     0    -179.975     0.000   0.000   7.000   0.000
 H1   C2 #14     C3 #15     C4        5  64  63   1     0       0.004     0.000   0.000   7.000   0.000
 H2   C4 #16     C3 #15     O1        5   1  63  59     0     -60.002     0.000   0.000   0.000   0.000
 H2   C4 #16     C3 #15     C2        5   1  63  64     0     120.019     0.000   0.000   0.000   0.000
 H3   C4 #16     C3 #15     O1        5   1  63  59     0      60.033     0.000   0.000   0.000   0.000
 H3   C4 #16     C3 #15     C2        5   1  63  64     0    -119.945     0.000   0.000   0.000   0.000
 H4   C4 #16     C3 #15     O1        5   1  63  59     0    -179.982     0.000   0.000   0.000   0.000
 H4   C4 #16     C3 #15     C2        5   1  63  64     0       0.039     0.000   0.000   0.000   0.000
 H5   C6 #19     C5 #18     C10       5  37  37  37     0    -178.510     0.005   0.000   7.000   0.000
 H5   C6 #19     C5 #18     S1        5  37  37  18     0       3.478     0.026   0.000   7.000   0.000
 H5   C6 #19     C7 #20     H6        5  37  37   5     0       0.904     0.002   0.000   7.000   0.000
 H5   C6 #19     C7 #20     C8        5  37  37  37     0    -178.716     0.004   0.000   7.000   0.000
 H6   C7 #20     C6 #19     C5        5  37  37  37     0    -177.491     0.013   0.000   7.000   0.000
 H6   C7 #20     C8 #21     C9        5  37  37  37     0     175.015     0.053   0.000   7.000   0.000
 H6   C7 #20     C8 #21     N3        5  37  37  40     0       4.809     0.049   0.000   7.000   0.000
 H7   C9 #22     C8 #21     C7        5  37  37  37     0    -175.491     0.043   0.000   7.000   0.000
 H7   C9 #22     C8 #21     N3        5  37  37  40     0      -5.279     0.059   0.000   7.000   0.000
 H7   C9 #22     C10 #23    H8        5  37  37   5     0      -1.598     0.005   0.000   7.000   0.000
 H7   C9 #22     C10 #23    C5        5  37  37  37     0     178.188     0.007   0.000   7.000   0.000
 H8   C10 #23    C5 #18     C6        5  37  37  37     0     179.663     0.000   0.000   7.000   0.000
 H8   C10 #23    C5 #18     S1        5  37  37  18     0      -2.299     0.011   0.000   7.000   0.000
 H8   C10 #23    C9 #22     C8        5  37  37  37     0     177.784     0.010   0.000   7.000   0.000
 H9   N3 #24     C8 #21     C7       28  40  37  37     0     -30.158     2.994   0.715   2.628   3.355
 H9   N3 #24     C8 #21     C9       28  40  37  37     0     159.747     1.195   0.715   2.628   3.355
 H10  N3 #24     C8 #21     C7       28  40  37  37     0    -158.412     1.343   0.715   2.628   3.355
 H10  N3 #24     C8 #21     C9       28  40  37  37     0      31.493     2.926   0.715   2.628   3.355
 O1   N1 #12     C1 #13     C2       59  65  64  64     0      -0.095     0.000   0.000   7.000   0.000
 O1   N1 #12     C1 #13     N2       59  65  64  62     0    -179.675     0.000   0.000   7.000   0.000
 O1   C3 #15     C2 #14     C1       59  63  64  64     0      -0.090     0.000   0.000   7.000   0.000
 N1   O1 #11     C3 #15     C2       65  59  63  64     0       0.036     0.000   0.000   7.000   0.000
 N1   O1 #11     C3 #15     C4       65  59  63   1     0    -179.948     0.000   0.000   7.000   0.000
 N1   C1 #13     C2 #14     C3       65  64  64  63     0       0.116     0.000   0.000   7.000   0.000
 N1   C1 #13     N2 #17     S1       65  64  62  18     0      -1.994     0.004   0.000   3.600   0.000
 C1   N1 #12     O1 #11     C3       64  65  59  63     0       0.037     0.000   0.000   7.000   0.000
 C1   C2 #14     C3 #15     C4       64  64  63   1     0     179.890     0.000   0.000   7.000   0.000
 C1   N2 #17     S1 #27     C5       64  62  18  37     0      63.543     0.004   0.000   0.000   0.500
 C1   N2 #17     S1 #27     O2       64  62  18  32     0     174.161     0.012   0.000   0.000   0.500
 C1   N2 #17     S1 #27     O3       64  62  18  32     0     -52.664     0.018   0.000   0.000   0.500
 C2   C1 #13     N2 #17     S1       64  64  62  18     0     178.475     0.003   0.000   3.600   0.000
 C3   C2 #14     C1 #13     N2       63  64  64  62     0     179.712     0.000   0.000   7.000   0.000
 N2   S1 #27     C5 #18     C6       62  18  37  37     0    -103.676    -1.381   0.000  -1.200  -0.300
 N2   S1 #27     C5 #18     C10      62  18  37  37     0      78.277    -1.214   0.000  -1.200  -0.300
 C5   C6 #19     C7 #20     C8       37  37  37  37     0       2.889     0.018   0.000   7.000   0.000
 C5   C10 #23    C9 #22     C8       37  37  37  37     0      -2.430     0.013   0.000   7.000   0.000
 C6   C5 #18     C10 #23    C9       37  37  37  37     0      -0.125     0.000   0.000   7.000   0.000
 C6   C5 #18     S1 #27     O2       37  37  18  32     0     137.775    -0.945  -0.173  -0.965  -0.610
 C6   C5 #18     S1 #27     O3       37  37  18  32     0      20.959    -0.735  -0.173  -0.965  -0.610
 C6   C7 #20     C8 #21     C9       37  37  37  37     0      -5.372     0.061   0.000   7.000   0.000
 C6   C7 #20     C8 #21     N3       37  37  37  40     0    -175.578     0.042   0.000   7.000   0.000
 C7   C6 #19     C5 #18     C10      37  37  37  37     0      -0.102     0.000   0.000   7.000   0.000
 C7   C6 #19     C5 #18     S1       37  37  37  18     0    -178.113     0.008   0.000   7.000   0.000
 C7   C8 #21     C9 #22     C10      37  37  37  37     0       5.138     0.056   0.000   7.000   0.000
 C9   C10 #23    C5 #18     S1       37  37  37  18     0     177.913     0.009   0.000   7.000   0.000
 C10  C5 #18     S1 #27     O2       37  37  18  32     0     -40.271    -0.704  -0.173  -0.965  -0.610
 C10  C5 #18     S1 #27     O3       37  37  18  32     0    -157.087    -0.347  -0.173  -0.965  -0.610
 C10  C9 #22     C8 #21     N3       37  37  37  40     0     175.350     0.046   0.000   7.000   0.000

   TOTAL TORSION STRAIN ENERGY =     3.7125


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

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    29.315    19.751    45.450   -25.699     6.393     3.171

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 H4 #4      H1 #1       2.864   -0.020    0.034   -0.055    0.000  2.970  0.022 
 H6 #6      H5 #5       2.472    0.058    0.201   -0.142    2.222  2.970  0.022 
 H8 #8      H7 #7       2.475    0.057    0.198   -0.141    2.219  2.970  0.022 
 H9 #9      H6 #6       2.416    0.017    0.126   -0.108    8.080  2.792  0.021 
 H10 #10    H7 #7       2.422    0.015    0.122   -0.107    8.060  2.792  0.021 
 O1 #11     H1 #1       3.269   -0.036    0.038   -0.074   -0.215  3.280  0.036 
 O1 #11     H2 #2       2.707    0.119    0.370   -0.252    0.000  3.280  0.036 
 O1 #11     H3 #3       2.707    0.118    0.370   -0.252    0.000  3.280  0.036 
 O1 #11     H4 #4       3.331   -0.036    0.030   -0.065    0.000  3.280  0.036 
 N1 #12     H1 #1       3.304   -0.021    0.077   -0.097   -4.563  3.563  0.030 
 N1 #12     H5 #5       2.923    0.110    0.325   -0.215   -6.864  3.563  0.030 
 C1 #13     H5 #5       3.722   -0.024    0.031   -0.056   -0.227  3.793  0.025 
 C2 #14     H2 #2       3.307    0.014    0.134   -0.120    0.000  3.793  0.025 
 C2 #14     H3 #3       3.306    0.014    0.134   -0.120    0.000  3.793  0.025 
 C2 #14     H4 #4       2.824    0.420    0.751   -0.331    0.000  3.793  0.025 
 C4 #16     H1 #1       3.064    0.042    0.202   -0.160    2.160  3.599  0.028 
 C4 #16     N1 #12      3.600   -0.042    0.200   -0.241   -5.032  3.914  0.070 
 C4 #16     C1 #13      3.670   -0.018    0.245   -0.263   -0.207  4.075  0.067 
 N2 #17     H1 #1       2.845    0.363    0.681   -0.318   -3.021  3.763  0.026 
 N2 #17     H5 #5       3.793   -0.026    0.023   -0.049   -3.034  3.763  0.026 
 N2 #17     H8 #8       3.372   -0.004    0.102   -0.106   -3.407  3.763  0.026 
 N2 #17     O1 #11      3.518   -0.022    0.224   -0.247    0.312  3.889  0.064 
 N2 #17     C3 #15      3.532    0.124    0.538   -0.414    0.651  4.174  0.070 
 C5 #18     H6 #6       3.384   -0.002    0.101   -0.103   -0.098  3.793  0.025 
 C5 #18     H7 #7       3.388   -0.002    0.100   -0.103   -0.098  3.793  0.025 
 C5 #18     N1 #12      3.257    0.377    0.940   -0.563    0.370  4.055  0.068 
 C5 #18     C1 #13      3.291    0.552    1.204   -0.653    0.012  4.193  0.068 
 C5 #18     C2 #14      4.595   -0.054    0.021   -0.074    0.097  4.193  0.068 
 C6 #19     H7 #7       3.878   -0.024    0.018   -0.042   -1.902  3.793  0.025 
 C6 #19     H8 #8       3.404   -0.005    0.095   -0.099   -1.622  3.793  0.025 
 C6 #19     O1 #11      4.391   -0.044    0.014   -0.057    0.214  3.916  0.061 
 C6 #19     N1 #12      3.252    0.387    0.956   -0.569    6.180  4.055  0.068 
 C6 #19     C1 #13      3.811   -0.029    0.224   -0.253    0.222  4.193  0.068 
 C6 #19     N2 #17      3.700    0.005    0.312   -0.306    2.332  4.174  0.070 
 C7 #20     H7 #7       3.401   -0.004    0.096   -0.100   -1.624  3.793  0.025 
 C7 #20     H8 #8       3.877   -0.024    0.019   -0.043   -1.902  3.793  0.025 
 C7 #20     H9 #9       2.569    0.449    0.836   -0.387   -5.707  3.403  0.031 
 C7 #20     H10 #10     3.268   -0.029    0.052   -0.082   -4.503  3.403  0.031 
 C7 #20     N1 #12      4.291   -0.061    0.033   -0.094    4.701  4.055  0.068 
 C8 #21     H5 #5       3.418   -0.007    0.090   -0.097    1.077  3.793  0.025 
 C8 #21     H8 #8       3.416   -0.007    0.091   -0.097    1.078  3.793  0.025 
 C8 #21     C5 #18      2.796    3.949    5.798   -1.849   -0.079  4.193  0.068 
 C9 #22     H5 #5       3.880   -0.024    0.018   -0.042   -1.901  3.793  0.025 
 C9 #22     H6 #6       3.402   -0.005    0.095   -0.100   -1.623  3.793  0.025 
 C9 #22     H9 #9       3.270   -0.029    0.052   -0.081   -4.501  3.403  0.031 
 C9 #22     H10 #10     2.575    0.433    0.814   -0.381   -5.692  3.403  0.031 
 C9 #22     N2 #17      4.734   -0.048    0.013   -0.061    2.437  4.174  0.070 
 C9 #22     C6 #19      2.793    3.980    5.838   -1.858    1.971  4.193  0.068 
 C10 #23    H5 #5       3.405   -0.005    0.094   -0.099   -1.622  3.793  0.025 
 C10 #23    H6 #6       3.876   -0.024    0.019   -0.043   -1.903  3.793  0.025 
 C10 #23    N1 #12      4.295   -0.061    0.032   -0.093    4.697  4.055  0.068 
 C10 #23    C1 #13      4.108   -0.067    0.088   -0.155    0.206  4.193  0.068 
 C10 #23    N2 #17      3.459    0.210    0.684   -0.474    2.493  4.174  0.070 
 C10 #23    C7 #20      2.792    4.002    5.866   -1.865    1.972  4.193  0.068 
 N3 #24     H6 #6       2.677    0.453    0.832   -0.379  -12.331  3.563  0.030 
 N3 #24     H7 #7       2.673    0.462    0.844   -0.382  -12.348  3.563  0.030 
 N3 #24     C5 #18      4.197   -0.065    0.044   -0.108    0.633  4.055  0.068 
 N3 #24     C6 #19      3.712   -0.036    0.206   -0.242    8.938  4.055  0.068 
 N3 #24     C10 #23     3.711   -0.036    0.206   -0.242    8.940  4.055  0.068 
 O2 #25     H8 #8       2.630    0.303    0.646   -0.343  -12.082  3.368  0.034 
 O2 #25     C1 #13      3.829   -0.062    0.097   -0.159    0.718  3.955  0.064 
 O2 #25     C6 #19      3.729   -0.054    0.135   -0.189    6.426  3.955  0.064 
 O2 #25     C9 #22      4.260   -0.054    0.025   -0.079    7.511  3.955  0.064 
 O2 #25     C10 #23     2.924    1.208    2.118   -0.910    8.166  3.955  0.064 
 O3 #26     H5 #5       2.525    0.539    0.985   -0.445  -12.574  3.368  0.034 
 O3 #26     N1 #12      3.144    0.183    0.650   -0.467   27.685  3.767  0.072 
 O3 #26     C1 #13      3.173    0.364    0.901   -0.538    0.864  3.955  0.064 
 O3 #26     C2 #14      4.523   -0.042    0.011   -0.053    7.079  3.955  0.064 
 O3 #26     C6 #19      2.909    1.288    2.228   -0.940    8.208  3.955  0.064 
 O3 #26     C7 #20      4.286   -0.053    0.023   -0.076    7.468  3.955  0.064 
 O3 #26     C10 #23     3.841   -0.062    0.093   -0.156    6.241  3.955  0.064 
 S1 #27     H5 #5       2.919    0.313    0.769   -0.456   10.683  3.643  0.054 
 S1 #27     H8 #8       2.890    0.371    0.857   -0.487   10.788  3.643  0.054 
 S1 #27     O1 #11      4.364   -0.082    0.020   -0.102   -1.220  3.784  0.130 
 S1 #27     N1 #12      3.015    1.674    3.256   -1.582  -28.271  3.945  0.138 
 S1 #27     C2 #14      3.920   -0.122    0.236   -0.358   -7.990  4.100  0.133 
 S1 #27     C3 #15      4.775   -0.080    0.018   -0.098   -2.337  4.100  0.133 
 S1 #27     C7 #20      4.090   -0.133    0.138   -0.271   -7.661  4.100  0.133 
 S1 #27     C8 #21      4.611   -0.095    0.029   -0.123    6.049  4.100  0.133 
 S1 #27     C9 #22      4.080   -0.133    0.142   -0.276   -7.681  4.100  0.133 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


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

 New Subject Molecule:
                                                                       9832115511

 
 
 New Structure Name/Conformational Index: COLZUY

 RING  1 HAS   3 SUBRINGS
      PI PAIR ON SP2-N           4
      PI PAIR ON SP2-N           7
 SUBRING  1 has  4 PI electrons
      PI PAIR ON SP2-N          10
      PI PAIR ON SP2-N          15
 SUBRING  3 has  4 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>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 P1 #1        26    C1 #2         1    C2 #3         1    N1 #4         8
 C3 #5         1    C4 #6         1    N2 #7         8    C5 #8         1
 C6 #9         1    N2B #10       8    C4B #11       1    P1B #12      26
 C5B #13       1    C3B #14       1    N1B #15       8    C6B #16       1
 C1B #17       1    C2B #18       1    H1 #19        5    H2 #20        5
 H3 #21        5    H4 #22        5    H5 #23        5    H6 #24        5
 H7 #25        5    H8 #26        5    H9 #27        5    H10 #28       5
 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    H21 #39       5    H22 #40       5
 H23 #41       5    H24 #42       5    H25 #43       5    H26 #44       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 P1 #1       P      C1 #2       CR     C2 #3       CR     N1 #4       NR  
 C3 #5       CR     C4 #6       CR     N2 #7       NR     C5 #8       CR  
 C6 #9       CR     N2B #10     NR     C4B #11     CR     P1B #12     P   
 C5B #13     CR     C3B #14     CR     N1B #15     NR     C6B #16     CR  
 C1B #17     CR     C2B #18     CR     H1 #19      HC     H2 #20      HC  
 H3 #21      HC     H4 #22      HC     H5 #23      HC     H6 #24      HC  
 H7 #25      HC     H8 #26      HC     H9 #27      HC     H10 #28     HC  
 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     H21 #39     HC     H22 #40     HC  
 H23 #41     HC     H24 #42     HC     H25 #43     HC     H26 #44     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 P1 #1      0.055    C1 #2      0.000    C2 #3      0.270    N1 #4     -0.651
 C3 #5      0.270    C4 #6      0.270    N2 #7     -0.651    C5 #8      0.270
 C6 #9      0.167    N2B #10   -0.651    C4B #11    0.270    P1B #12    0.055
 C5B #13    0.270    C3B #14    0.270    N1B #15   -0.651    C6B #16    0.167
 C1B #17    0.000    C2B #18    0.270    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    H21 #39    0.000    H22 #40    0.000
 H23 #41    0.000    H24 #42    0.000    H25 #43    0.000    H26 #44    0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 P1 #1      0.000    C1 #2      0.000    C2 #3      0.000    N1 #4      0.000
 C3 #5      0.000    C4 #6      0.000    N2 #7      0.000    C5 #8      0.000
 C6 #9      0.000    N2B #10    0.000    C4B #11    0.000    P1B #12    0.000
 C5B #13    0.000    C3B #14    0.000    N1B #15    0.000    C6B #16    0.000
 C1B #17    0.000    C2B #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    H21 #39    0.000    H22 #40    0.000
 H23 #41    0.000    H24 #42    0.000    H25 #43    0.000    H26 #44    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     43.67995
 
 Bond Stretching          3.45059
 Angle Bending           31.74899
 Out-of-Plane Bending     0.00000
 Stretch-Bend             0.42436
 Bond Torsion
     Rotatable Bonds      0.17843
     Ring Bonds         -17.03318
     Total Torsion      -16.85475
 Nonbonded
     vdW Repulsion       96.70803
     vdW Attraction     -62.78928
     Net vdW             33.91876
 Electrostatic           -9.00800
 
     RMS gradient =  1.58E-02 Kcal/A
 OPTIMOL>  # anal
 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      N1 #4         26    8     0      1.678    1.699   -0.021     0.134     4.027
 P1 #1      N2 #7         26    8     0      1.693    1.699   -0.006     0.010     4.027
 P1 #1      C6 #9         26    1     0      1.830    1.830    0.000     0.000     2.790
 C1 #2      C2 #3          1    1     0      1.534    1.508    0.026     0.202     4.258
 C1 #2      C5 #8          1    1     0      1.533    1.508    0.025     0.186     4.258
 C1 #2      H1 #19         1    5     0      1.097    1.093    0.004     0.006     4.766
 C1 #2      H2 #20         1    5     0      1.093    1.093    0.000     0.000     4.766
 C2 #3      N1 #4          1    8     0      1.455    1.451    0.004     0.005     5.084
 C2 #3      H3 #21         1    5     0      1.096    1.093    0.003     0.004     4.766
 C2 #3      H4 #22         1    5     0      1.097    1.093    0.004     0.006     4.766
 N1 #4      C3 #5          8    1     0      1.461    1.451    0.010     0.033     5.084
 C3 #5      C4 #6          1    1     0      1.560    1.508    0.052     0.746     4.258
 C3 #5      H5 #23         1    5     0      1.099    1.093    0.006     0.012     4.766
 C3 #5      H6 #24         1    5     0      1.098    1.093    0.005     0.007     4.766
 C4 #6      N2B #10        1    8     0      1.478    1.451    0.027     0.247     5.084
 C4 #6      H7 #25         1    5     0      1.099    1.093    0.006     0.011     4.766
 C4 #6      H8 #26         1    5     0      1.099    1.093    0.006     0.014     4.766
 N2 #7      C5 #8          8    1     0      1.467    1.451    0.016     0.086     5.084
 N2 #7      C4B #11        8    1     0      1.478    1.451    0.027     0.246     5.084
 C5 #8      H9 #27         1    5     0      1.098    1.093    0.005     0.009     4.766
 C5 #8      H10 #28        1    5     0      1.098    1.093    0.005     0.008     4.766
 C6 #9      H11 #29        1    5     0      1.093    1.093    0.000     0.000     4.766
 C6 #9      H12 #30        1    5     0      1.095    1.093    0.002     0.001     4.766
 C6 #9      H13 #31        1    5     0      1.095    1.093    0.002     0.001     4.766
 N2B #10    P1B #12        8   26     0      1.693    1.699   -0.006     0.010     4.027
 N2B #10    C5B #13        8    1     0      1.467    1.451    0.016     0.086     5.084
 C4B #11    C3B #14        1    1     0      1.560    1.508    0.052     0.746     4.258
 C4B #11    H14 #32        1    5     0      1.099    1.093    0.006     0.011     4.766
 C4B #11    H15 #33        1    5     0      1.099    1.093    0.006     0.014     4.766
 P1B #12    N1B #15       26    8     0      1.678    1.699   -0.021     0.134     4.027
 P1B #12    C6B #16       26    1     0      1.830    1.830    0.000     0.000     2.790
 C5B #13    C1B #17        1    1     0      1.533    1.508    0.025     0.186     4.258
 C5B #13    H16 #34        1    5     0      1.098    1.093    0.005     0.009     4.766
 C5B #13    H17 #35        1    5     0      1.098    1.093    0.005     0.008     4.766
 C3B #14    N1B #15        1    8     0      1.461    1.451    0.010     0.033     5.084
 C3B #14    H18 #36        1    5     0      1.099    1.093    0.006     0.012     4.766
 C3B #14    H19 #37        1    5     0      1.098    1.093    0.005     0.007     4.766
 N1B #15    C2B #18        8    1     0      1.455    1.451    0.004     0.005     5.084
 C6B #16    H20 #38        1    5     0      1.093    1.093    0.000     0.000     4.766
 C6B #16    H21 #39        1    5     0      1.095    1.093    0.002     0.001     4.766
 C6B #16    H22 #40        1    5     0      1.095    1.093    0.002     0.001     4.766
 C1B #17    C2B #18        1    1     0      1.534    1.508    0.026     0.202     4.258
 C1B #17    H23 #41        1    5     0      1.097    1.093    0.004     0.005     4.766
 C1B #17    H24 #42        1    5     0      1.093    1.093    0.000     0.000     4.766
 C2B #18    H25 #43        1    5     0      1.096    1.093    0.003     0.004     4.766
 C2B #18    H26 #44        1    5     0      1.097    1.093    0.004     0.006     4.766

      TOTAL BOND STRAIN ENERGY =     3.4506


 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
 -------------------------------------------------------------------------------------------------
 N1   P1 #1      N2     8   26    8    0     102.816    105.662     -2.846      0.215      1.189
 N1   P1 #1      C6     8   26    1    0     102.166     96.331      5.835      0.904      1.263
 N2   P1 #1      C6     8   26    1    0     101.984     96.331      5.653      0.850      1.263
 C2   C1 #2      C5     1    1    1    0     113.510    109.608      3.902      0.276      0.851
 C2   C1 #2      H1     1    1    5    0     108.672    110.549     -1.877      0.050      0.636
 C2   C1 #2      H2     1    1    5    0     109.854    110.549     -0.695      0.007      0.636
 C5   C1 #2      H1     1    1    5    0     108.761    110.549     -1.788      0.045      0.636
 C5   C1 #2      H2     1    1    5    0     109.949    110.549     -0.600      0.005      0.636
 H1   C1 #2      H2     5    1    5    0     105.790    108.836     -3.046      0.107      0.516
 C1   C2 #3      N1     1    1    8    0     112.143    108.290      3.853      0.246      0.777
 C1   C2 #3      H3     1    1    5    0     107.262    110.549     -3.287      0.154      0.636
 C1   C2 #3      H4     1    1    5    0     109.857    110.549     -0.692      0.007      0.636
 N1   C2 #3      H3     8    1    5    0     111.548    110.297      1.251      0.022      0.653
 N1   C2 #3      H4     8    1    5    0     110.346    110.297      0.049      0.000      0.653
 H3   C2 #3      H4     5    1    5    0     105.427    108.836     -3.409      0.135      0.516
 P1   N1 #4      C2    26    8    1    0     120.529    112.630      7.899      1.197      0.926
 P1   N1 #4      C3    26    8    1    0     120.927    112.630      8.297      1.316      0.926
 C2   N1 #4      C3     1    8    1    0     116.400    107.018      9.382      1.966      1.090
 N1   C3 #5      C4     8    1    1    0     116.377    108.290      8.087      1.051      0.777
 N1   C3 #5      H5     8    1    5    0     108.479    110.297     -1.818      0.048      0.653
 N1   C3 #5      H6     8    1    5    0     111.502    110.297      1.205      0.021      0.653
 C4   C3 #5      H5     1    1    5    0     107.904    110.549     -2.645      0.099      0.636
 C4   C3 #5      H6     1    1    5    0     107.592    110.549     -2.957      0.124      0.636
 H5   C3 #5      H6     5    1    5    0     104.253    108.836     -4.583      0.245      0.516
 C3   C4 #6      N2B    1    1    8    0     120.714    108.290     12.424      2.401      0.777
 C3   C4 #6      H7     1    1    5    0     108.847    110.549     -1.702      0.041      0.636
 C3   C4 #6      H8     1    1    5    0     106.518    110.549     -4.031      0.233      0.636
 N2B  C4 #6      H7     8    1    5    0     109.014    110.297     -1.283      0.024      0.653
 N2B  C4 #6      H8     8    1    5    0     107.087    110.297     -3.210      0.151      0.653
 H7   C4 #6      H8     5    1    5    0     103.242    108.836     -5.594      0.368      0.516
 P1   N2 #7      C5    26    8    1    0     117.741    112.630      5.111      0.511      0.926
 P1   N2 #7      C4B   26    8    1    0     116.997    112.630      4.367      0.375      0.926
 C5   N2 #7      C4B    1    8    1    0     114.128    107.018      7.110      1.148      1.090
 C1   C5 #8      N2     1    1    8    0     115.852    108.290      7.562      0.923      0.777
 C1   C5 #8      H9     1    1    5    0     108.122    110.549     -2.427      0.083      0.636
 C1   C5 #8      H10    1    1    5    0     108.911    110.549     -1.638      0.038      0.636
 N2   C5 #8      H9     8    1    5    0     108.424    110.297     -1.873      0.051      0.653
 N2   C5 #8      H10    8    1    5    0     110.684    110.297      0.387      0.002      0.653
 H9   C5 #8      H10    5    1    5    0     104.173    108.836     -4.663      0.254      0.516
 P1   C6 #9      H11   26    1    5    0     114.158    111.172      2.986      0.089      0.466
 P1   C6 #9      H12   26    1    5    0     109.992    111.172     -1.180      0.014      0.466
 P1   C6 #9      H13   26    1    5    0     110.006    111.172     -1.166      0.014      0.466
 H11  C6 #9      H12    5    1    5    0     107.529    108.836     -1.307      0.019      0.516
 H11  C6 #9      H13    5    1    5    0     107.538    108.836     -1.298      0.019      0.516
 H12  C6 #9      H13    5    1    5    0     107.358    108.836     -1.478      0.025      0.516
 C4   N2B #10    P1B    1    8   26    0     117.000    112.630      4.370      0.376      0.926
 C4   N2B #10    C5B    1    8    1    0     114.125    107.018      7.107      1.147      1.090
 P1B  N2B #10    C5B   26    8    1    0     117.742    112.630      5.112      0.511      0.926
 N2   C4B #11    C3B    8    1    1    0     120.716    108.290     12.426      2.402      0.777
 N2   C4B #11    H14    8    1    5    0     109.016    110.297     -1.281      0.024      0.653
 N2   C4B #11    H15    8    1    5    0     107.084    110.297     -3.213      0.151      0.653
 C3B  C4B #11    H14    1    1    5    0     108.849    110.549     -1.700      0.041      0.636
 C3B  C4B #11    H15    1    1    5    0     106.516    110.549     -4.033      0.233      0.636
 H14  C4B #11    H15    5    1    5    0     103.241    108.836     -5.595      0.368      0.516
 N2B  P1B #12    N1B    8   26    8    0     102.815    105.662     -2.847      0.215      1.189
 N2B  P1B #12    C6B    8   26    1    0     101.984     96.331      5.653      0.850      1.263
 N1B  P1B #12    C6B    8   26    1    0     102.165     96.331      5.834      0.904      1.263
 N2B  C5B #13    C1B    8    1    1    0     115.853    108.290      7.563      0.923      0.777
 N2B  C5B #13    H16    8    1    5    0     108.423    110.297     -1.874      0.051      0.653
 N2B  C5B #13    H17    8    1    5    0     110.684    110.297      0.388      0.002      0.653
 C1B  C5B #13    H16    1    1    5    0     108.122    110.549     -2.427      0.084      0.636
 C1B  C5B #13    H17    1    1    5    0     108.910    110.549     -1.639      0.038      0.636
 H16  C5B #13    H17    5    1    5    0     104.173    108.836     -4.663      0.254      0.516
 C4B  C3B #14    N1B    1    1    8    0     116.373    108.290      8.083      1.050      0.777
 C4B  C3B #14    H18    1    1    5    0     107.907    110.549     -2.642      0.099      0.636
 C4B  C3B #14    H19    1    1    5    0     107.594    110.549     -2.955      0.124      0.636
 N1B  C3B #14    H18    8    1    5    0     108.476    110.297     -1.821      0.048      0.653
 N1B  C3B #14    H19    8    1    5    0     111.502    110.297      1.205      0.021      0.653
 H18  C3B #14    H19    5    1    5    0     104.256    108.836     -4.580      0.245      0.516
 P1B  N1B #15    C3B   26    8    1    0     120.927    112.630      8.297      1.317      0.926
 P1B  N1B #15    C2B   26    8    1    0     120.528    112.630      7.898      1.197      0.926
 C3B  N1B #15    C2B    1    8    1    0     116.400    107.018      9.382      1.965      1.090
 P1B  C6B #16    H20   26    1    5    0     114.160    111.172      2.988      0.089      0.466
 P1B  C6B #16    H21   26    1    5    0     110.007    111.172     -1.165      0.014      0.466
 P1B  C6B #16    H22   26    1    5    0     109.991    111.172     -1.181      0.014      0.466
 H20  C6B #16    H21    5    1    5    0     107.539    108.836     -1.297      0.019      0.516
 H20  C6B #16    H22    5    1    5    0     107.529    108.836     -1.307      0.020      0.516
 H21  C6B #16    H22    5    1    5    0     107.358    108.836     -1.478      0.025      0.516
 C5B  C1B #17    C2B    1    1    1    0     113.507    109.608      3.899      0.276      0.851
 C5B  C1B #17    H23    1    1    5    0     108.759    110.549     -1.790      0.045      0.636
 C5B  C1B #17    H24    1    1    5    0     109.947    110.549     -0.602      0.005      0.636
 C2B  C1B #17    H23    1    1    5    0     108.674    110.549     -1.875      0.050      0.636
 C2B  C1B #17    H24    1    1    5    0     109.855    110.549     -0.694      0.007      0.636
 H23  C1B #17    H24    5    1    5    0     105.795    108.836     -3.041      0.107      0.516
 N1B  C2B #18    C1B    8    1    1    0     112.145    108.290      3.855      0.246      0.777
 N1B  C2B #18    H25    8    1    5    0     111.549    110.297      1.252      0.022      0.653
 N1B  C2B #18    H26    8    1    5    0     110.350    110.297      0.053      0.000      0.653
 C1B  C2B #18    H25    1    1    5    0     107.260    110.549     -3.289      0.154      0.636
 C1B  C2B #18    H26    1    1    5    0     109.852    110.549     -0.697      0.007      0.636
 H25  C2B #18    H26    5    1    5    0     105.428    108.836     -3.408      0.135      0.516

     TOTAL ANGLE STRAIN ENERGY =    31.7490


 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
 -------------------------------------------------------------------------------------------------
 N1   P1 #1      N2     8   26    8    0     102.816     -2.846     -0.021      0.045      0.300
 N2   P1 #1      N1     8   26    8    0     102.816     -2.846     -0.006      0.012      0.300
 N1   P1 #1      C6     8   26    1    0     102.166      5.835     -0.021     -0.093      0.300
 C6   P1 #1      N1     1   26    8    0     102.166      5.835      0.000     -0.002      0.300
 N2   P1 #1      C6     8   26    1    0     101.984      5.653     -0.006     -0.025      0.300
 C6   P1 #1      N2     1   26    8    0     101.984      5.653      0.000     -0.002      0.300
 C2   C1 #2      C5     1    1    1    0     113.510      3.902      0.026      0.053      0.206
 C5   C1 #2      C2     1    1    1    0     113.510      3.902      0.025      0.051      0.206
 C2   C1 #2      H1     1    1    5    0     108.672     -1.877      0.026     -0.028      0.227
 H1   C1 #2      C2     5    1    1    0     108.672     -1.877      0.004     -0.001      0.070
 C2   C1 #2      H2     1    1    5    0     109.854     -0.695      0.026     -0.010      0.227
 H2   C1 #2      C2     5    1    1    0     109.854     -0.695      0.000      0.000      0.070
 C5   C1 #2      H1     1    1    5    0     108.761     -1.788      0.025     -0.026      0.227
 H1   C1 #2      C5     5    1    1    0     108.761     -1.788      0.004     -0.001      0.070
 C5   C1 #2      H2     1    1    5    0     109.949     -0.600      0.025     -0.009      0.227
 H2   C1 #2      C5     5    1    1    0     109.949     -0.600      0.000      0.000      0.070
 H1   C1 #2      H2     5    1    5    0     105.790     -3.046      0.004     -0.004      0.115
 H2   C1 #2      H1     5    1    5    0     105.790     -3.046      0.000      0.000      0.115
 C1   C2 #3      N1     1    1    8    0     112.143      3.853      0.026      0.035      0.136
 N1   C2 #3      C1     8    1    1    0     112.143      3.853      0.004      0.010      0.282
 C1   C2 #3      H3     1    1    5    0     107.262     -3.287      0.026     -0.049      0.227
 H3   C2 #3      C1     5    1    1    0     107.262     -3.287      0.003     -0.002      0.070
 C1   C2 #3      H4     1    1    5    0     109.857     -0.692      0.026     -0.010      0.227
 H4   C2 #3      C1     5    1    1    0     109.857     -0.692      0.004     -0.001      0.070
 N1   C2 #3      H3     8    1    5    0     111.548      1.251      0.004      0.004      0.358
 H3   C2 #3      N1     5    1    8    0     111.548      1.251      0.003      0.000      0.027
 N1   C2 #3      H4     8    1    5    0     110.346      0.049      0.004      0.000      0.358
 H4   C2 #3      N1     5    1    8    0     110.346      0.049      0.004      0.000      0.027
 H3   C2 #3      H4     5    1    5    0     105.427     -3.409      0.003     -0.003      0.115
 H4   C2 #3      H3     5    1    5    0     105.427     -3.409      0.004     -0.004      0.115
 P1   N1 #4      C2    26    8    1    0     120.529      7.899     -0.021     -0.209      0.500
 C2   N1 #4      P1     1    8   26    0     120.529      7.899      0.004      0.022      0.300
 P1   N1 #4      C3    26    8    1    0     120.927      8.297     -0.021     -0.219      0.500
 C3   N1 #4      P1     1    8   26    0     120.927      8.297      0.010      0.060      0.300
 C2   N1 #4      C3     1    8    1    0     116.400      9.382      0.004      0.027      0.312
 C3   N1 #4      C2     1    8    1    0     116.400      9.382      0.010      0.070      0.312
 N1   C3 #5      C4     8    1    1    0     116.377      8.087      0.010      0.055      0.282
 C4   C3 #5      N1     1    1    8    0     116.377      8.087      0.052      0.143      0.136
 N1   C3 #5      H5     8    1    5    0     108.479     -1.818      0.010     -0.016      0.358
 H5   C3 #5      N1     5    1    8    0     108.479     -1.818      0.006     -0.001      0.027
 N1   C3 #5      H6     8    1    5    0     111.502      1.205      0.010      0.010      0.358
 H6   C3 #5      N1     5    1    8    0     111.502      1.205      0.005      0.000      0.027
 C4   C3 #5      H5     1    1    5    0     107.904     -2.645      0.052     -0.078      0.227
 H5   C3 #5      C4     5    1    1    0     107.904     -2.645      0.006     -0.003      0.070
 C4   C3 #5      H6     1    1    5    0     107.592     -2.957      0.052     -0.088      0.227
 H6   C3 #5      C4     5    1    1    0     107.592     -2.957      0.005     -0.002      0.070
 H5   C3 #5      H6     5    1    5    0     104.253     -4.583      0.006     -0.008      0.115
 H6   C3 #5      H5     5    1    5    0     104.253     -4.583      0.005     -0.006      0.115
 C3   C4 #6      N2B    1    1    8    0     120.714     12.424      0.052      0.220      0.136
 N2B  C4 #6      C3     8    1    1    0     120.714     12.424      0.027      0.235      0.282
 C3   C4 #6      H7     1    1    5    0     108.847     -1.702      0.052     -0.050      0.227
 H7   C4 #6      C3     5    1    1    0     108.847     -1.702      0.006     -0.002      0.070
 C3   C4 #6      H8     1    1    5    0     106.518     -4.031      0.052     -0.119      0.227
 H8   C4 #6      C3     5    1    1    0     106.518     -4.031      0.006     -0.005      0.070
 N2B  C4 #6      H7     8    1    5    0     109.014     -1.283      0.027     -0.031      0.358
 H7   C4 #6      N2B    5    1    8    0     109.014     -1.283      0.006     -0.001      0.027
 N2B  C4 #6      H8     8    1    5    0     107.087     -3.210      0.027     -0.077      0.358
 H8   C4 #6      N2B    5    1    8    0     107.087     -3.210      0.006     -0.001      0.027
 H7   C4 #6      H8     5    1    5    0     103.242     -5.594      0.006     -0.009      0.115
 H8   C4 #6      H7     5    1    5    0     103.242     -5.594      0.006     -0.010      0.115
 P1   N2 #7      C5    26    8    1    0     117.741      5.111     -0.006     -0.037      0.500
 C5   N2 #7      P1     1    8   26    0     117.741      5.111      0.016      0.060      0.300
 P1   N2 #7      C4B   26    8    1    0     116.997      4.367     -0.006     -0.032      0.500
 C4B  N2 #7      P1     1    8   26    0     116.997      4.367      0.027      0.088      0.300
 C5   N2 #7      C4B    1    8    1    0     114.128      7.110      0.016      0.087      0.312
 C4B  N2 #7      C5     1    8    1    0     114.128      7.110      0.027      0.148      0.312
 C1   C5 #8      N2     1    1    8    0     115.852      7.562      0.025      0.065      0.136
 N2   C5 #8      C1     8    1    1    0     115.852      7.562      0.016      0.083      0.282
 C1   C5 #8      H9     1    1    5    0     108.122     -2.427      0.025     -0.035      0.227
 H9   C5 #8      C1     5    1    1    0     108.122     -2.427      0.005     -0.002      0.070
 C1   C5 #8      H10    1    1    5    0     108.911     -1.638      0.025     -0.024      0.227
 H10  C5 #8      C1     5    1    1    0     108.911     -1.638      0.005     -0.001      0.070
 N2   C5 #8      H9     8    1    5    0     108.424     -1.873      0.016     -0.026      0.358
 H9   C5 #8      N2     5    1    8    0     108.424     -1.873      0.005     -0.001      0.027
 N2   C5 #8      H10    8    1    5    0     110.684      0.387      0.016      0.005      0.358
 H10  C5 #8      N2     5    1    8    0     110.684      0.387      0.005      0.000      0.027
 H9   C5 #8      H10    5    1    5    0     104.173     -4.663      0.005     -0.007      0.115
 H10  C5 #8      H9     5    1    5    0     104.173     -4.663      0.005     -0.007      0.115
 P1   C6 #9      H11   26    1    5    0     114.158      2.986      0.000     -0.001      0.350
 H11  C6 #9      P1     5    1   26    0     114.158      2.986      0.000      0.000      0.050
 P1   C6 #9      H12   26    1    5    0     109.992     -1.180      0.000      0.000      0.350
 H12  C6 #9      P1     5    1   26    0     109.992     -1.180      0.002      0.000      0.050
 P1   C6 #9      H13   26    1    5    0     110.006     -1.166      0.000      0.000      0.350
 H13  C6 #9      P1     5    1   26    0     110.006     -1.166      0.002      0.000      0.050
 H11  C6 #9      H12    5    1    5    0     107.529     -1.307      0.000      0.000      0.115
 H12  C6 #9      H11    5    1    5    0     107.529     -1.307      0.002     -0.001      0.115
 H11  C6 #9      H13    5    1    5    0     107.538     -1.298      0.000      0.000      0.115
 H13  C6 #9      H11    5    1    5    0     107.538     -1.298      0.002     -0.001      0.115
 H12  C6 #9      H13    5    1    5    0     107.358     -1.478      0.002     -0.001      0.115
 H13  C6 #9      H12    5    1    5    0     107.358     -1.478      0.002     -0.001      0.115
 C4   N2B #10    P1B    1    8   26    0     117.000      4.370      0.027      0.088      0.300
 P1B  N2B #10    C4    26    8    1    0     117.000      4.370     -0.006     -0.032      0.500
 C4   N2B #10    C5B    1    8    1    0     114.125      7.107      0.027      0.149      0.312
 C5B  N2B #10    C4     1    8    1    0     114.125      7.107      0.016      0.087      0.312
 P1B  N2B #10    C5B   26    8    1    0     117.742      5.112     -0.006     -0.037      0.500
 C5B  N2B #10    P1B    1    8   26    0     117.742      5.112      0.016      0.060      0.300
 N2   C4B #11    C3B    8    1    1    0     120.716     12.426      0.027      0.234      0.282
 C3B  C4B #11    N2     1    1    8    0     120.716     12.426      0.052      0.220      0.136
 N2   C4B #11    H14    8    1    5    0     109.016     -1.281      0.027     -0.031      0.358
 H14  C4B #11    N2     5    1    8    0     109.016     -1.281      0.006     -0.001      0.027
 N2   C4B #11    H15    8    1    5    0     107.084     -3.213      0.027     -0.077      0.358
 H15  C4B #11    N2     5    1    8    0     107.084     -3.213      0.006     -0.001      0.027
 C3B  C4B #11    H14    1    1    5    0     108.849     -1.700      0.052     -0.050      0.227
 H14  C4B #11    C3B    5    1    1    0     108.849     -1.700      0.006     -0.002      0.070
 C3B  C4B #11    H15    1    1    5    0     106.516     -4.033      0.052     -0.119      0.227
 H15  C4B #11    C3B    5    1    1    0     106.516     -4.033      0.006     -0.005      0.070
 H14  C4B #11    H15    5    1    5    0     103.241     -5.595      0.006     -0.009      0.115
 H15  C4B #11    H14    5    1    5    0     103.241     -5.595      0.006     -0.010      0.115
 N2B  P1B #12    N1B    8   26    8    0     102.815     -2.847     -0.006      0.012      0.300
 N1B  P1B #12    N2B    8   26    8    0     102.815     -2.847     -0.021      0.045      0.300
 N2B  P1B #12    C6B    8   26    1    0     101.984      5.653     -0.006     -0.025      0.300
 C6B  P1B #12    N2B    1   26    8    0     101.984      5.653      0.000     -0.002      0.300
 N1B  P1B #12    C6B    8   26    1    0     102.165      5.834     -0.021     -0.093      0.300
 C6B  P1B #12    N1B    1   26    8    0     102.165      5.834      0.000     -0.002      0.300
 N2B  C5B #13    C1B    8    1    1    0     115.853      7.563      0.016      0.083      0.282
 C1B  C5B #13    N2B    1    1    8    0     115.853      7.563      0.025      0.065      0.136
 N2B  C5B #13    H16    8    1    5    0     108.423     -1.874      0.016     -0.026      0.358
 H16  C5B #13    N2B    5    1    8    0     108.423     -1.874      0.005     -0.001      0.027
 N2B  C5B #13    H17    8    1    5    0     110.684      0.388      0.016      0.005      0.358
 H17  C5B #13    N2B    5    1    8    0     110.684      0.388      0.005      0.000      0.027
 C1B  C5B #13    H16    1    1    5    0     108.122     -2.427      0.025     -0.035      0.227
 H16  C5B #13    C1B    5    1    1    0     108.122     -2.427      0.005     -0.002      0.070
 C1B  C5B #13    H17    1    1    5    0     108.910     -1.639      0.025     -0.024      0.227
 H17  C5B #13    C1B    5    1    1    0     108.910     -1.639      0.005     -0.001      0.070
 H16  C5B #13    H17    5    1    5    0     104.173     -4.663      0.005     -0.007      0.115
 H17  C5B #13    H16    5    1    5    0     104.173     -4.663      0.005     -0.007      0.115
 C4B  C3B #14    N1B    1    1    8    0     116.373      8.083      0.052      0.143      0.136
 N1B  C3B #14    C4B    8    1    1    0     116.373      8.083      0.010      0.055      0.282
 C4B  C3B #14    H18    1    1    5    0     107.907     -2.642      0.052     -0.078      0.227
 H18  C3B #14    C4B    5    1    1    0     107.907     -2.642      0.006     -0.003      0.070
 C4B  C3B #14    H19    1    1    5    0     107.594     -2.955      0.052     -0.088      0.227
 H19  C3B #14    C4B    5    1    1    0     107.594     -2.955      0.005     -0.002      0.070
 N1B  C3B #14    H18    8    1    5    0     108.476     -1.821      0.010     -0.016      0.358
 H18  C3B #14    N1B    5    1    8    0     108.476     -1.821      0.006     -0.001      0.027
 N1B  C3B #14    H19    8    1    5    0     111.502      1.205      0.010      0.010      0.358
 H19  C3B #14    N1B    5    1    8    0     111.502      1.205      0.005      0.000      0.027
 H18  C3B #14    H19    5    1    5    0     104.256     -4.580      0.006     -0.008      0.115
 H19  C3B #14    H18    5    1    5    0     104.256     -4.580      0.005     -0.006      0.115
 P1B  N1B #15    C3B   26    8    1    0     120.927      8.297     -0.021     -0.219      0.500
 C3B  N1B #15    P1B    1    8   26    0     120.927      8.297      0.010      0.060      0.300
 P1B  N1B #15    C2B   26    8    1    0     120.528      7.898     -0.021     -0.209      0.500
 C2B  N1B #15    P1B    1    8   26    0     120.528      7.898      0.004      0.022      0.300
 C3B  N1B #15    C2B    1    8    1    0     116.400      9.382      0.010      0.070      0.312
 C2B  N1B #15    C3B    1    8    1    0     116.400      9.382      0.004      0.027      0.312
 P1B  C6B #16    H20   26    1    5    0     114.160      2.988      0.000     -0.001      0.350
 H20  C6B #16    P1B    5    1   26    0     114.160      2.988      0.000      0.000      0.050
 P1B  C6B #16    H21   26    1    5    0     110.007     -1.165      0.000      0.000      0.350
 H21  C6B #16    P1B    5    1   26    0     110.007     -1.165      0.002      0.000      0.050
 P1B  C6B #16    H22   26    1    5    0     109.991     -1.181      0.000      0.000      0.350
 H22  C6B #16    P1B    5    1   26    0     109.991     -1.181      0.002      0.000      0.050
 H20  C6B #16    H21    5    1    5    0     107.539     -1.297      0.000      0.000      0.115
 H21  C6B #16    H20    5    1    5    0     107.539     -1.297      0.002     -0.001      0.115
 H20  C6B #16    H22    5    1    5    0     107.529     -1.307      0.000      0.000      0.115
 H22  C6B #16    H20    5    1    5    0     107.529     -1.307      0.002     -0.001      0.115
 H21  C6B #16    H22    5    1    5    0     107.358     -1.478      0.002     -0.001      0.115
 H22  C6B #16    H21    5    1    5    0     107.358     -1.478      0.002     -0.001      0.115
 C5B  C1B #17    C2B    1    1    1    0     113.507      3.899      0.025      0.051      0.206
 C2B  C1B #17    C5B    1    1    1    0     113.507      3.899      0.026      0.053      0.206
 C5B  C1B #17    H23    1    1    5    0     108.759     -1.790      0.025     -0.026      0.227
 H23  C1B #17    C5B    5    1    1    0     108.759     -1.790      0.004     -0.001      0.070
 C5B  C1B #17    H24    1    1    5    0     109.947     -0.602      0.025     -0.009      0.227
 H24  C1B #17    C5B    5    1    1    0     109.947     -0.602      0.000      0.000      0.070
 C2B  C1B #17    H23    1    1    5    0     108.674     -1.875      0.026     -0.028      0.227
 H23  C1B #17    C2B    5    1    1    0     108.674     -1.875      0.004     -0.001      0.070
 C2B  C1B #17    H24    1    1    5    0     109.855     -0.694      0.026     -0.010      0.227
 H24  C1B #17    C2B    5    1    1    0     109.855     -0.694      0.000      0.000      0.070
 H23  C1B #17    H24    5    1    5    0     105.795     -3.041      0.004     -0.003      0.115
 H24  C1B #17    H23    5    1    5    0     105.795     -3.041      0.000      0.000      0.115
 N1B  C2B #18    C1B    8    1    1    0     112.145      3.855      0.004      0.010      0.282
 C1B  C2B #18    N1B    1    1    8    0     112.145      3.855      0.026      0.035      0.136
 N1B  C2B #18    H25    8    1    5    0     111.549      1.252      0.004      0.004      0.358
 H25  C2B #18    N1B    5    1    8    0     111.549      1.252      0.003      0.000      0.027
 N1B  C2B #18    H26    8    1    5    0     110.350      0.053      0.004      0.000      0.358
 H26  C2B #18    N1B    5    1    8    0     110.350      0.053      0.004      0.000      0.027
 C1B  C2B #18    H25    1    1    5    0     107.260     -3.289      0.026     -0.049      0.227
 H25  C2B #18    C1B    5    1    1    0     107.260     -3.289      0.003     -0.002      0.070
 C1B  C2B #18    H26    1    1    5    0     109.852     -0.697      0.026     -0.010      0.227
 H26  C2B #18    C1B    5    1    1    0     109.852     -0.697      0.004     -0.001      0.070
 H25  C2B #18    H26    5    1    5    0     105.428     -3.408      0.003     -0.003      0.115
 H26  C2B #18    H25    5    1    5    0     105.428     -3.408      0.004     -0.004      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.4244


 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   P1   N2   C6 #9          8 26  8  1        70.405       0.000      0.000
 N1   P1   C6   N2 #7          8 26  1  8       -70.005       0.000      0.000
 N2   P1   C6   N1 #4          8 26  1  8        69.898       0.000      0.000
 P1   N1   C2   C3 #5         26  8  1  1       -14.730       0.000      0.000
 P1   N1   C3   C2 #3         26  8  1  1        14.793       0.000      0.000
 C2   N1   C3   P1 #1          1  8  1 26       -14.154       0.000      0.000
 P1   N2   C5   C4B #11       26  8  1  1       -33.404       0.000      0.000
 P1   N2   C4B  C5 #8         26  8  1  1        33.151       0.000      0.000
 C5   N2   C4B  P1 #1          1  8  1 26       -32.269       0.000      0.000
 C4   N2B  P1B  C5B #13        1  8 26  1        33.151       0.000      0.000
 C4   N2B  C5B  P1B #12        1  8  1 26       -32.268       0.000      0.000
 P1B  N2B  C5B  C4 #6         26  8  1  1        33.403       0.000      0.000
 N2B  P1B  N1B  C6B #16        8 26  8  1        70.406       0.000      0.000
 N2B  P1B  C6B  N1B #15        8 26  1  8       -69.900       0.000      0.000
 N1B  P1B  C6B  N2B #10        8 26  1  8        70.006       0.000      0.000
 P1B  N1B  C3B  C2B #18       26  8  1  1       -14.793       0.000      0.000
 P1B  N1B  C2B  C3B #14       26  8  1  1        14.730       0.000      0.000
 C3B  N1B  C2B  P1B #12        1  8  1 26       -14.154       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
 ------------------------------------------------------------------------------------------------------
 P1   N1 #4      C2 #3      C1       26   8   1   1     0     -52.091    -0.166   0.000  -0.300   0.500
 P1   N1 #4      C2 #3      H3       26   8   1   5     0    -172.431     0.014   0.000  -0.300   0.500
 P1   N1 #4      C2 #3      H4       26   8   1   5     0      70.731    -0.229   0.000  -0.300   0.500
 P1   N1 #4      C3 #5      C4       26   8   1   1     0     126.066     0.291   0.000  -0.300   0.500
 P1   N1 #4      C3 #5      H5       26   8   1   5     0    -112.096     0.221   0.000  -0.300   0.500
 P1   N1 #4      C3 #5      H6       26   8   1   5     0       2.151     0.498   0.000  -0.300   0.500
 P1   N2 #7      C5 #8      C1       26   8   1   1     0      47.660    -0.114   0.000  -0.300   0.500
 P1   N2 #7      C5 #8      H9       26   8   1   5     0     -74.057    -0.213   0.000  -0.300   0.500
 P1   N2 #7      C5 #8      H10      26   8   1   5     0     172.263     0.015   0.000  -0.300   0.500
 P1   N2 #7      C4B #11    C3B      26   8   1   1     0     -77.886    -0.185   0.000  -0.300   0.500
 P1   N2 #7      C4B #11    H14      26   8   1   5     0      49.146    -0.132   0.000  -0.300   0.500
 P1   N2 #7      C4B #11    H15      26   8   1   5     0     160.207     0.088   0.000  -0.300   0.500
 C1   C2 #3      N1 #4      C3        1   1   8   1     0     144.401     0.401  -0.439   0.786   0.272
 C1   C5 #8      N2 #7      C4B       1   1   8   1     0     -95.238     0.753  -0.439   0.786   0.272
 C2   C1 #2      C5 #8      N2        1   1   1   8     0     -50.563    -1.150  -1.420  -0.092   1.101
 C2   C1 #2      C5 #8      H9        1   1   1   5     0      71.314    -0.121   0.639  -0.630   0.264
 C2   C1 #2      C5 #8      H10       1   1   1   5     0    -176.076     0.001   0.639  -0.630   0.264
 C2   N1 #4      P1 #1      N2        1   8  26   8     0      43.996     0.078   0.000   0.000   0.474
 C2   N1 #4      P1 #1      C6        1   8  26   1     0     -61.483     0.001   0.000   0.000   0.474
 C2   N1 #4      C3 #5      C4        1   8   1   1     0     -70.496     0.426  -0.439   0.786   0.272
 C2   N1 #4      C3 #5      H5        1   8   1   5     0      51.342     0.113   0.393  -0.385   0.562
 C2   N1 #4      C3 #5      H6        1   8   1   5     0     165.589     0.059   0.393  -0.385   0.562
 N1   P1 #1      N2 #7      C5        8  26   8   1     0     -40.150     0.117   0.000   0.000   0.474
 N1   P1 #1      N2 #7      C4B       8  26   8   1     0     101.690     0.373   0.000   0.000   0.474
 N1   P1 #1      C6 #9      H11       8  26   1   5     0      53.190     0.014   0.000   0.000   0.450
 N1   P1 #1      C6 #9      H12       8  26   1   5     0     174.151     0.010   0.000   0.000   0.450
 N1   P1 #1      C6 #9      H13       8  26   1   5     0     -67.794     0.018   0.000   0.000   0.450
 N1   C2 #3      C1 #2      C5        8   1   1   1     0      51.005    -1.152  -1.420  -0.092   1.101
 N1   C2 #3      C1 #2      H1        8   1   1   5     0     172.152    -0.012  -0.744  -1.235   0.337
 N1   C2 #3      C1 #2      H2        8   1   1   5     0     -72.545    -1.572  -0.744  -1.235   0.337
 N1   C3 #5      C4 #6      N2B       8   1   1   8     0     -63.752     1.432   1.055   0.834   0.000
 N1   C3 #5      C4 #6      H7        8   1   1   5     0      63.349    -1.523  -0.744  -1.235   0.337
 N1   C3 #5      C4 #6      H8        8   1   1   5     0     174.063    -0.007  -0.744  -1.235   0.337
 C3   N1 #4      P1 #1      N2        1   8  26   8     0    -153.247     0.197   0.000   0.000   0.474
 C3   N1 #4      P1 #1      C6        1   8  26   1     0     101.274     0.369   0.000   0.000   0.474
 C3   N1 #4      C2 #3      H3        1   8   1   5     0      24.060     0.679   0.393  -0.385   0.562
 C3   N1 #4      C2 #3      H4        1   8   1   5     0     -92.777     0.125   0.393  -0.385   0.562
 C3   C4 #6      N2B #10    P1B       1   1   8  26     0      77.881    -0.185   0.000  -0.300   0.500
 C3   C4 #6      N2B #10    C5B       1   1   8   1     0     -65.308     0.343  -0.439   0.786   0.272
 C4   N2B #10    P1B #12    N1B       1   8  26   8     0    -101.690     0.373   0.000   0.000   0.474
 C4   N2B #10    P1B #12    C6B       1   8  26   1     0     152.693     0.204   0.000   0.000   0.474
 C4   N2B #10    C5B #13    C1B       1   8   1   1     0      95.240     0.753  -0.439   0.786   0.272
 C4   N2B #10    C5B #13    H16       1   8   1   5     0    -143.043     0.281   0.393  -0.385   0.562
 C4   N2B #10    C5B #13    H17       1   8   1   5     0     -29.363     0.566   0.393  -0.385   0.562
 N2   P1 #1      C6 #9      H11       8  26   1   5     0     -52.935     0.015   0.000   0.000   0.450
 N2   P1 #1      C6 #9      H12       8  26   1   5     0      68.027     0.020   0.000   0.000   0.450
 N2   P1 #1      C6 #9      H13       8  26   1   5     0    -173.918     0.011   0.000   0.000   0.450
 N2   C5 #8      C1 #2      H1        8   1   1   5     0    -171.659    -0.014  -0.744  -1.235   0.337
 N2   C5 #8      C1 #2      H2        8   1   1   5     0      72.935    -1.573  -0.744  -1.235   0.337
 N2   C4B #11    C3B #14    N1B       8   1   1   8     0      63.757     1.432   1.055   0.834   0.000
 N2   C4B #11    C3B #14    H18       8   1   1   5     0    -174.106    -0.007  -0.744  -1.235   0.337
 N2   C4B #11    C3B #14    H19       8   1   1   5     0     -62.146    -1.510  -0.744  -1.235   0.337
 C5   C1 #2      C2 #3      H3        1   1   1   5     0     173.804     0.001   0.639  -0.630   0.264
 C5   C1 #2      C2 #3      H4        1   1   1   5     0     -72.093    -0.127   0.639  -0.630   0.264
 C5   N2 #7      P1 #1      C6        1   8  26   1     0      65.469     0.010   0.000   0.000   0.474
 C5   N2 #7      C4B #11    C3B       1   8   1   1     0      65.301     0.343  -0.439   0.786   0.272
 C5   N2 #7      C4B #11    H14       1   8   1   5     0    -167.667     0.044   0.393  -0.385   0.562
 C5   N2 #7      C4B #11    H15       1   8   1   5     0     -56.605     0.041   0.393  -0.385   0.562
 C6   P1 #1      N2 #7      C4B       1  26   8   1     0    -152.691     0.204   0.000   0.000   0.474
 N2B  C4 #6      C3 #5      H5        8   1   1   5     0     174.106    -0.007  -0.744  -1.235   0.337
 N2B  C4 #6      C3 #5      H6        8   1   1   5     0      62.152    -1.510  -0.744  -1.235   0.337
 N2B  P1B #12    N1B #15    C3B       8  26   8   1     0     153.247     0.197   0.000   0.000   0.474
 N2B  P1B #12    N1B #15    C2B       8  26   8   1     0     -43.995     0.078   0.000   0.000   0.474
 N2B  P1B #12    C6B #16    H20       8  26   1   5     0      52.933     0.015   0.000   0.000   0.450
 N2B  P1B #12    C6B #16    H21       8  26   1   5     0     173.918     0.011   0.000   0.000   0.450
 N2B  P1B #12    C6B #16    H22       8  26   1   5     0     -68.028     0.020   0.000   0.000   0.450
 N2B  C5B #13    C1B #17    C2B       8   1   1   1     0      50.561    -1.150  -1.420  -0.092   1.101
 N2B  C5B #13    C1B #17    H23       8   1   1   5     0     171.658    -0.014  -0.744  -1.235   0.337
 N2B  C5B #13    C1B #17    H24       8   1   1   5     0     -72.934    -1.573  -0.744  -1.235   0.337
 C4B  N2 #7      C5 #8      H9        1   8   1   5     0     143.045     0.281   0.393  -0.385   0.562
 C4B  N2 #7      C5 #8      H10       1   8   1   5     0      29.365     0.566   0.393  -0.385   0.562
 C4B  C3B #14    N1B #15    P1B       1   1   8  26     0    -126.065     0.291   0.000  -0.300   0.500
 C4B  C3B #14    N1B #15    C2B       1   1   8   1     0      70.497     0.426  -0.439   0.786   0.272
 P1B  N2B #10    C4 #6      H7       26   8   1   5     0     -49.144    -0.132   0.000  -0.300   0.500
 P1B  N2B #10    C4 #6      H8       26   8   1   5     0    -160.208     0.088   0.000  -0.300   0.500
 P1B  N2B #10    C5B #13    C1B      26   8   1   1     0     -47.659    -0.114   0.000  -0.300   0.500
 P1B  N2B #10    C5B #13    H16      26   8   1   5     0      74.057    -0.213   0.000  -0.300   0.500
 P1B  N2B #10    C5B #13    H17      26   8   1   5     0    -172.263     0.015   0.000  -0.300   0.500
 P1B  N1B #15    C3B #14    H18      26   8   1   5     0     112.097     0.221   0.000  -0.300   0.500
 P1B  N1B #15    C3B #14    H19      26   8   1   5     0      -2.151     0.498   0.000  -0.300   0.500
 P1B  N1B #15    C2B #18    C1B      26   8   1   1     0      52.092    -0.166   0.000  -0.300   0.500
 P1B  N1B #15    C2B #18    H25      26   8   1   5     0     172.431     0.014   0.000  -0.300   0.500
 P1B  N1B #15    C2B #18    H26      26   8   1   5     0     -70.727    -0.229   0.000  -0.300   0.500
 C5B  N2B #10    C4 #6      H7        1   8   1   5     0     167.667     0.044   0.393  -0.385   0.562
 C5B  N2B #10    C4 #6      H8        1   8   1   5     0      56.604     0.041   0.393  -0.385   0.562
 C5B  N2B #10    P1B #12    N1B       1   8  26   8     0      40.149     0.117   0.000   0.000   0.474
 C5B  N2B #10    P1B #12    C6B       1   8  26   1     0     -65.468     0.010   0.000   0.000   0.474
 C5B  C1B #17    C2B #18    N1B       1   1   1   8     0     -51.005    -1.152  -1.420  -0.092   1.101
 C5B  C1B #17    C2B #18    H25       1   1   1   5     0    -173.804     0.001   0.639  -0.630   0.264
 C5B  C1B #17    C2B #18    H26       1   1   1   5     0      72.095    -0.127   0.639  -0.630   0.264
 C3B  N1B #15    P1B #12    C6B       1   8  26   1     0    -101.275     0.369   0.000   0.000   0.474
 C3B  N1B #15    C2B #18    C1B       1   8   1   1     0    -144.399     0.401  -0.439   0.786   0.272
 C3B  N1B #15    C2B #18    H25       1   8   1   5     0     -24.060     0.679   0.393  -0.385   0.562
 C3B  N1B #15    C2B #18    H26       1   8   1   5     0      92.781     0.125   0.393  -0.385   0.562
 N1B  P1B #12    C6B #16    H20       8  26   1   5     0     -53.191     0.014   0.000   0.000   0.450
 N1B  P1B #12    C6B #16    H21       8  26   1   5     0      67.794     0.018   0.000   0.000   0.450
 N1B  P1B #12    C6B #16    H22       8  26   1   5     0    -174.152     0.010   0.000   0.000   0.450
 N1B  C3B #14    C4B #11    H14       8   1   1   5     0     -63.351    -1.523  -0.744  -1.235   0.337
 N1B  C3B #14    C4B #11    H15       8   1   1   5     0    -174.062    -0.007  -0.744  -1.235   0.337
 N1B  C2B #18    C1B #17    H23       8   1   1   5     0    -172.150    -0.012  -0.744  -1.235   0.337
 N1B  C2B #18    C1B #17    H24       8   1   1   5     0      72.540    -1.572  -0.744  -1.235   0.337
 C6B  P1B #12    N1B #15    C2B       1  26   8   1     0      61.483     0.001   0.000   0.000   0.474
 C2B  N1B #15    C3B #14    H18       1   8   1   5     0     -51.341     0.113   0.393  -0.385   0.562
 C2B  N1B #15    C3B #14    H19       1   8   1   5     0    -165.589     0.059   0.393  -0.385   0.562
 C2B  C1B #17    C5B #13    H16       1   1   1   5     0     -71.316    -0.121   0.639  -0.630   0.264
 C2B  C1B #17    C5B #13    H17       1   1   1   5     0     176.075     0.001   0.639  -0.630   0.264
 H1   C1 #2      C2 #3      H3        5   1   1   5     0     -65.049    -0.932   0.284  -1.386   0.314
 H1   C1 #2      C2 #3      H4        5   1   1   5     0      49.054    -0.531   0.284  -1.386   0.314
 H1   C1 #2      C5 #8      H9        5   1   1   5     0     -49.782    -0.553   0.284  -1.386   0.314
 H1   C1 #2      C5 #8      H10       5   1   1   5     0      62.827    -0.888   0.284  -1.386   0.314
 H2   C1 #2      C2 #3      H3        5   1   1   5     0      50.254    -0.567   0.284  -1.386   0.314
 H2   C1 #2      C2 #3      H4        5   1   1   5     0     164.357    -0.046   0.284  -1.386   0.314
 H2   C1 #2      C5 #8      H9        5   1   1   5     0    -165.188    -0.041   0.284  -1.386   0.314
 H2   C1 #2      C5 #8      H10       5   1   1   5     0     -52.578    -0.634   0.284  -1.386   0.314
 H5   C3 #5      C4 #6      H7        5   1   1   5     0     -58.793    -0.798   0.284  -1.386   0.314
 H5   C3 #5      C4 #6      H8        5   1   1   5     0      51.921    -0.615   0.284  -1.386   0.314
 H6   C3 #5      C4 #6      H7        5   1   1   5     0    -170.747    -0.016   0.284  -1.386   0.314
 H6   C3 #5      C4 #6      H8        5   1   1   5     0     -60.033    -0.827   0.284  -1.386   0.314
 H14  C4B #11    C3B #14    H18       5   1   1   5     0      58.786    -0.798   0.284  -1.386   0.314
 H14  C4B #11    C3B #14    H19       5   1   1   5     0     170.747    -0.016   0.284  -1.386   0.314
 H15  C4B #11    C3B #14    H18       5   1   1   5     0     -51.925    -0.615   0.284  -1.386   0.314
 H15  C4B #11    C3B #14    H19       5   1   1   5     0      60.035    -0.827   0.284  -1.386   0.314
 H16  C5B #13    C1B #17    H23       5   1   1   5     0      49.781    -0.552   0.284  -1.386   0.314
 H16  C5B #13    C1B #17    H24       5   1   1   5     0     165.189    -0.041   0.284  -1.386   0.314
 H17  C5B #13    C1B #17    H23       5   1   1   5     0     -62.828    -0.888   0.284  -1.386   0.314
 H17  C5B #13    C1B #17    H24       5   1   1   5     0      52.580    -0.634   0.284  -1.386   0.314
 H23  C1B #17    C2B #18    H25       5   1   1   5     0      65.052    -0.932   0.284  -1.386   0.314
 H23  C1B #17    C2B #18    H26       5   1   1   5     0     -49.049    -0.530   0.284  -1.386   0.314
 H24  C1B #17    C2B #18    H25       5   1   1   5     0     -50.259    -0.567   0.284  -1.386   0.314
 H24  C1B #17    C2B #18    H26       5   1   1   5     0    -164.359    -0.046   0.284  -1.386   0.314

   TOTAL TORSION STRAIN ENERGY =   -16.8548


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

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    25.089    33.919    96.708   -62.789    -9.008     0.178

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C1 #2      P1 #1       3.148    2.597    4.419   -1.821    0.000  4.310  0.119 
 C3 #5      C1 #2       3.735   -0.059    0.132   -0.192    0.000  3.938  0.068 
 C4 #6      P1 #1       3.936   -0.059    0.372   -0.432    0.930  4.310  0.119 
 C4 #6      C1 #2       4.207   -0.059    0.029   -0.088    0.000  3.938  0.068 
 C4 #6      C2 #3       3.206    0.293    0.809   -0.516    5.577  3.938  0.068 
 N2 #7      C2 #3       3.019    0.946    1.787   -0.841  -14.262  3.984  0.070 
 N2 #7      C3 #5       3.982   -0.070    0.070   -0.140  -10.858  3.984  0.070 
 C5 #8      N1 #4       2.944    1.316    2.305   -0.989  -14.621  3.984  0.070 
 C5 #8      C3 #5       4.391   -0.050    0.016   -0.066    5.451  3.938  0.068 
 C6 #9      C1 #2       3.814   -0.065    0.102   -0.167    0.000  3.938  0.068 
 C6 #9      C2 #3       3.238    0.240    0.724   -0.484    3.414  3.938  0.068 
 C6 #9      C3 #5       3.683   -0.052    0.157   -0.210    3.007  3.938  0.068 
 C6 #9      C5 #8       3.249    0.224    0.697   -0.473    3.402  3.938  0.068 
 N2B #10    P1 #1       4.262   -0.125    0.159   -0.284   -2.762  4.341  0.126 
 N2B #10    C1 #2       4.585   -0.044    0.011   -0.055    0.000  3.984  0.070 
 N2B #10    C2 #3       4.013   -0.070    0.064   -0.133  -14.367  3.984  0.070 
 N2B #10    N1 #4       3.262    0.346    0.914   -0.568   31.872  4.028  0.072 
 C4B #11    C1 #2       3.401    0.060    0.412   -0.352    0.000  3.938  0.068 
 C4B #11    C2 #3       4.089   -0.064    0.042   -0.106    5.849  3.938  0.068 
 C4B #11    N1 #4       3.574   -0.013    0.271   -0.284  -12.081  3.984  0.070 
 C4B #11    C6 #9       4.081   -0.065    0.043   -0.107    2.717  3.938  0.068 
 P1B #12    P1 #1       4.261   -0.192    0.631   -0.823    0.234  4.573  0.260 
 P1B #12    C1 #2       3.834    0.000    0.511   -0.512    0.000  4.310  0.119 
 P1B #12    C2 #3       3.865   -0.021    0.465   -0.486    1.262  4.310  0.119 
 P1B #12    N1 #4       3.449    0.843    1.965   -1.122   -3.404  4.341  0.126 
 P1B #12    C3 #5       3.534    0.450    1.317   -0.867    1.034  4.310  0.119 
 P1B #12    N2 #7       4.262   -0.125    0.159   -0.284   -2.762  4.341  0.126 
 P1B #12    C5 #8       4.528   -0.110    0.063   -0.173    1.079  4.310  0.119 
 P1B #12    C4B #11     3.936   -0.059    0.373   -0.432    0.930  4.310  0.119 
 C5B #13    P1 #1       4.528   -0.110    0.063   -0.173    1.079  4.310  0.119 
 C5B #13    N1 #4       3.964   -0.070    0.074   -0.144  -14.540  3.984  0.070 
 C5B #13    C3 #5       3.217    0.274    0.778   -0.504    5.557  3.938  0.068 
 C3B #14    P1 #1       3.534    0.450    1.317   -0.867    1.034  4.310  0.119 
 C3B #14    C1 #2       3.529   -0.011    0.266   -0.277    0.000  3.938  0.068 
 C3B #14    C2 #3       4.243   -0.057    0.026   -0.083    5.639  3.938  0.068 
 C3B #14    N1 #4       3.791   -0.062    0.131   -0.193  -15.197  3.984  0.070 
 C3B #14    C5 #8       3.217    0.274    0.778   -0.504    5.557  3.938  0.068 
 C3B #14    N2B #10     3.982   -0.070    0.070   -0.140  -10.858  3.984  0.070 
 C3B #14    C5B #13     4.391   -0.050    0.016   -0.066    5.451  3.938  0.068 
 N1B #15    P1 #1       3.449    0.843    1.965   -1.122   -3.404  4.341  0.126 
 N1B #15    C1 #2       3.874   -0.068    0.100   -0.168    0.000  3.984  0.070 
 N1B #15    C2 #3       4.096   -0.068    0.049   -0.116  -14.077  3.984  0.070 
 N1B #15    N1 #4       3.356    0.192    0.666   -0.473   41.324  4.028  0.072 
 N1B #15    C3 #5       3.791   -0.062    0.131   -0.193  -15.197  3.984  0.070 
 N1B #15    C4 #6       3.574   -0.013    0.271   -0.284  -12.081  3.984  0.070 
 N1B #15    N2 #7       3.262    0.346    0.914   -0.568   31.872  4.028  0.072 
 N1B #15    C5 #8       3.964   -0.070    0.074   -0.144  -14.540  3.984  0.070 
 N1B #15    C5B #13     2.944    1.316    2.305   -0.989  -14.621  3.984  0.070 
 C6B #16    C4 #6       4.081   -0.065    0.043   -0.107    2.717  3.938  0.068 
 C6B #16    C5B #13     3.249    0.224    0.698   -0.473    3.402  3.938  0.068 
 C6B #16    C3B #14     3.683   -0.052    0.158   -0.210    3.007  3.938  0.068 
 C1B #17    P1 #1       3.834    0.000    0.511   -0.512    0.000  4.310  0.119 
 C1B #17    N1 #4       3.874   -0.068    0.100   -0.168    0.000  3.984  0.070 
 C1B #17    C3 #5       3.529   -0.011    0.266   -0.277    0.000  3.938  0.068 
 C1B #17    C4 #6       3.401    0.060    0.412   -0.352    0.000  3.938  0.068 
 C1B #17    N2 #7       4.585   -0.044    0.011   -0.055    0.000  3.984  0.070 
 C1B #17    C4B #11     4.207   -0.059    0.029   -0.088    0.000  3.938  0.068 
 C1B #17    P1B #12     3.148    2.597    4.418   -1.821    0.000  4.310  0.119 
 C1B #17    C3B #14     3.735   -0.059    0.132   -0.192    0.000  3.938  0.068 
 C1B #17    C6B #16     3.814   -0.065    0.102   -0.167    0.000  3.938  0.068 
 C2B #18    P1 #1       3.865   -0.021    0.465   -0.486    1.262  4.310  0.119 
 C2B #18    N1 #4       4.096   -0.068    0.049   -0.116  -14.077  3.984  0.070 
 C2B #18    C3 #5       4.243   -0.057    0.026   -0.083    5.639  3.938  0.068 
 C2B #18    C4 #6       4.089   -0.064    0.042   -0.106    5.849  3.938  0.068 
 C2B #18    N2 #7       4.013   -0.070    0.064   -0.133  -14.368  3.984  0.070 
 C2B #18    N2B #10     3.019    0.946    1.787   -0.841  -14.262  3.984  0.070 
 C2B #18    C4B #11     3.206    0.293    0.809   -0.516    5.577  3.938  0.068 
 C2B #18    C6B #16     3.238    0.241    0.724   -0.484    3.414  3.938  0.068 
 H1 #19     P1 #1       4.122   -0.039    0.035   -0.074    0.000  4.087  0.039 
 H1 #19     N1 #4       3.405   -0.020    0.070   -0.090    0.000  3.667  0.028 
 H1 #19     N2 #7       3.451   -0.023    0.060   -0.082    0.000  3.667  0.028 
 H2 #20     P1 #1       3.604    0.008    0.186   -0.178    0.000  4.087  0.039 
 H2 #20     N1 #4       2.839    0.277    0.568   -0.291    0.000  3.667  0.028 
 H2 #20     C3 #5       3.893   -0.023    0.010   -0.034    0.000  3.599  0.028 
 H2 #20     N2 #7       2.912    0.187    0.434   -0.247    0.000  3.667  0.028 
 H2 #20     C4B #11     3.306   -0.016    0.081   -0.098    0.000  3.599  0.028 
 H2 #20     P1B #12     3.015    0.754    1.315   -0.561    0.000  4.087  0.039 
 H2 #20     C3B #14     2.953    0.104    0.307   -0.203    0.000  3.599  0.028 
 H2 #20     N1B #15     3.251    0.002    0.124   -0.122    0.000  3.667  0.028 
 H3 #21     P1 #1       3.660   -0.006    0.155   -0.161    0.000  4.087  0.039 
 H3 #21     C3 #5       2.569    0.800    1.296   -0.496    0.000  3.599  0.028 
 H3 #21     C4 #6       2.830    0.221    0.488   -0.267    0.000  3.599  0.028 
 H3 #21     C5 #8       3.479   -0.027    0.043   -0.070    0.000  3.599  0.028 
 H3 #21     N2B #10     3.768   -0.027    0.020   -0.046    0.000  3.667  0.028 
 H3 #21     P1B #12     3.732   -0.019    0.122   -0.142    0.000  4.087  0.039 
 H3 #21     H1 #19      2.479    0.055    0.194   -0.140    0.000  2.970  0.022 
 H3 #21     H2 #20      2.398    0.108    0.281   -0.173    0.000  2.970  0.022 
 H4 #22     P1 #1       3.065    0.611    1.115   -0.505    0.000  4.087  0.039 
 H4 #22     C3 #5       3.013    0.066    0.244   -0.178    0.000  3.599  0.028 
 H4 #22     N2 #7       3.473   -0.024    0.055   -0.079    0.000  3.667  0.028 
 H4 #22     C5 #8       2.914    0.134    0.355   -0.221    0.000  3.599  0.028 
 H4 #22     C6 #9       2.912    0.136    0.358   -0.222    0.000  3.599  0.028 
 H4 #22     H1 #19      2.416    0.094    0.259   -0.165    0.000  2.970  0.022 
 H4 #22     H2 #20      3.058   -0.021    0.015   -0.036    0.000  2.970  0.022 
 H5 #23     P1 #1       3.380    0.123    0.392   -0.269    0.000  4.087  0.039 
 H5 #23     C2 #3       2.668    0.508    0.898   -0.390    0.000  3.599  0.028 
 H5 #23     C6 #9       3.821   -0.025    0.013   -0.038    0.000  3.599  0.028 
 H5 #23     N2B #10     3.519   -0.026    0.047   -0.073    0.000  3.667  0.028 
 H5 #23     P1B #12     4.473   -0.031    0.012   -0.043    0.000  4.087  0.039 
 H5 #23     H3 #21      2.606    0.008    0.109   -0.101    0.000  2.970  0.022 
 H5 #23     H4 #22      2.849   -0.020    0.037   -0.057    0.000  2.970  0.022 
 H6 #24     P1 #1       2.757    2.028    3.018   -0.990    0.000  4.087  0.039 
 H6 #24     C2 #3       3.408   -0.024    0.056   -0.080    0.000  3.599  0.028 
 H6 #24     C6 #9       3.732   -0.027    0.018   -0.044    0.000  3.599  0.028 
 H6 #24     N2B #10     2.910    0.189    0.437   -0.248    0.000  3.667  0.028 
 H6 #24     P1B #12     3.999   -0.039    0.052   -0.090    0.000  4.087  0.039 
 H6 #24     C5B #13     2.949    0.106    0.311   -0.205    0.000  3.599  0.028 
 H6 #24     N1B #15     3.953   -0.023    0.010   -0.034    0.000  3.667  0.028 
 H6 #24     C1B #17     3.024    0.060    0.234   -0.174    0.000  3.599  0.028 
 H7 #25     P1 #1       4.433   -0.032    0.014   -0.046    0.000  4.087  0.039 
 H7 #25     C2 #3       2.959    0.100    0.300   -0.200    0.000  3.599  0.028 
 H7 #25     N1 #4       2.854    0.257    0.538   -0.282    0.000  3.667  0.028 
 H7 #25     P1B #12     2.844    1.476    2.290   -0.814    0.000  4.087  0.039 
 H7 #25     C5B #13     3.394   -0.023    0.059   -0.082    0.000  3.599  0.028 
 H7 #25     H3 #21      2.247    0.299    0.562   -0.263    0.000  2.970  0.022 
 H7 #25     H5 #23      2.474    0.057    0.199   -0.141    0.000  2.970  0.022 
 H7 #25     H6 #24      3.061   -0.021    0.015   -0.035    0.000  2.970  0.022 
 H8 #26     N1 #4       3.453   -0.023    0.059   -0.082    0.000  3.667  0.028 
 H8 #26     P1B #12     3.601    0.009    0.188   -0.179    0.000  4.087  0.039 
 H8 #26     C5B #13     2.666    0.512    0.904   -0.391    0.000  3.599  0.028 
 H8 #26     C1B #17     3.819   -0.025    0.013   -0.038    0.000  3.599  0.028 
 H8 #26     H5 #23      2.394    0.112    0.287   -0.175    0.000  2.970  0.022 
 H8 #26     H6 #24      2.442    0.077    0.230   -0.154    0.000  2.970  0.022 
 H9 #27     P1 #1       3.040    0.678    1.210   -0.531    0.000  4.087  0.039 
 H9 #27     C2 #3       2.883    0.163    0.400   -0.237    0.000  3.599  0.028 
 H9 #27     N1 #4       3.395   -0.019    0.073   -0.092    0.000  3.667  0.028 
 H9 #27     C6 #9       2.912    0.136    0.358   -0.222    0.000  3.599  0.028 
 H9 #27     C4B #11     3.316   -0.017    0.078   -0.096    0.000  3.599  0.028 
 H9 #27     H1 #19      2.394    0.112    0.287   -0.175    0.000  2.970  0.022 
 H9 #27     H2 #20      3.045   -0.021    0.016   -0.037    0.000  2.970  0.022 
 H9 #27     H4 #22      2.806   -0.018    0.044   -0.063    0.000  2.970  0.022 
 H10 #28    P1 #1       3.652   -0.004    0.159   -0.163    0.000  4.087  0.039 
 H10 #28    C2 #3       3.497   -0.027    0.040   -0.068    0.000  3.599  0.028 
 H10 #28    N1 #4       3.938   -0.024    0.011   -0.035    0.000  3.667  0.028 
 H10 #28    C4B #11     2.550    0.868    1.388   -0.520    0.000  3.599  0.028 
 H10 #28    C3B #14     3.181    0.004    0.130   -0.126    0.000  3.599  0.028 
 H10 #28    H1 #19      2.490    0.049    0.185   -0.136    0.000  2.970  0.022 
 H10 #28    H2 #20      2.440    0.078    0.233   -0.155    0.000  2.970  0.022 
 H11 #29    C1 #2       3.384   -0.023    0.061   -0.084    0.000  3.599  0.028 
 H11 #29    C2 #3       2.918    0.131    0.350   -0.219    0.000  3.599  0.028 
 H11 #29    N1 #4       2.940    0.159    0.391   -0.233    0.000  3.667  0.028 
 H11 #29    N2 #7       2.942    0.157    0.389   -0.232    0.000  3.667  0.028 
 H11 #29    C5 #8       2.923    0.127    0.343   -0.217    0.000  3.599  0.028 
 H11 #29    H4 #22      2.327    0.180    0.389   -0.210    0.000  2.970  0.022 
 H11 #29    H9 #27      2.315    0.195    0.413   -0.217    0.000  2.970  0.022 
 H12 #30    N1 #4       3.694   -0.028    0.025   -0.053    0.000  3.667  0.028 
 H12 #30    N2 #7       3.009    0.102    0.302   -0.200    0.000  3.667  0.028 
 H12 #30    C5 #8       3.671   -0.028    0.022   -0.049    0.000  3.599  0.028 
 H13 #31    C2 #3       3.627   -0.028    0.025   -0.053    0.000  3.599  0.028 
 H13 #31    N1 #4       3.003    0.107    0.310   -0.203    0.000  3.667  0.028 
 H13 #31    C3 #5       3.543   -0.028    0.034   -0.062    0.000  3.599  0.028 
 H13 #31    N2 #7       3.704   -0.028    0.024   -0.052    0.000  3.667  0.028 
 H14 #32    P1 #1       2.844    1.477    2.290   -0.814    0.000  4.087  0.039 
 H14 #32    C5 #8       3.394   -0.023    0.059   -0.082    0.000  3.599  0.028 
 H14 #32    P1B #12     4.433   -0.032    0.014   -0.046    0.000  4.087  0.039 
 H14 #32    N1B #15     2.854    0.257    0.538   -0.282    0.000  3.667  0.028 
 H14 #32    C2B #18     2.959    0.100    0.300   -0.200    0.000  3.599  0.028 
 H15 #33    P1 #1       3.601    0.009    0.188   -0.179    0.000  4.087  0.039 
 H15 #33    C1 #2       3.819   -0.025    0.013   -0.038    0.000  3.599  0.028 
 H15 #33    C5 #8       2.666    0.512    0.904   -0.391    0.000  3.599  0.028 
 H15 #33    N1B #15     3.453   -0.023    0.059   -0.082    0.000  3.667  0.028 
 H15 #33    H10 #28     2.316    0.194    0.411   -0.217    0.000  2.970  0.022 
 H16 #34    C4 #6       3.316   -0.017    0.078   -0.096    0.000  3.599  0.028 
 H16 #34    P1B #12     3.040    0.678    1.210   -0.531    0.000  4.087  0.039 
 H16 #34    N1B #15     3.395   -0.019    0.073   -0.092    0.000  3.667  0.028 
 H16 #34    C6B #16     2.912    0.136    0.358   -0.222    0.000  3.599  0.028 
 H16 #34    C2B #18     2.883    0.163    0.400   -0.237    0.000  3.599  0.028 
 H17 #35    C3 #5       3.181    0.004    0.130   -0.126    0.000  3.599  0.028 
 H17 #35    C4 #6       2.550    0.869    1.389   -0.520    0.000  3.599  0.028 
 H17 #35    P1B #12     3.652   -0.004    0.159   -0.163    0.000  4.087  0.039 
 H17 #35    N1B #15     3.938   -0.024    0.011   -0.035    0.000  3.667  0.028 
 H17 #35    C2B #18     3.497   -0.027    0.040   -0.068    0.000  3.599  0.028 
 H17 #35    H6 #24      2.714   -0.011    0.067   -0.078    0.000  2.970  0.022 
 H17 #35    H8 #26      2.316    0.194    0.411   -0.217    0.000  2.970  0.022 
 H18 #36    P1 #1       4.473   -0.031    0.012   -0.043    0.000  4.087  0.039 
 H18 #36    N2 #7       3.519   -0.026    0.047   -0.073    0.000  3.667  0.028 
 H18 #36    P1B #12     3.380    0.123    0.392   -0.269    0.000  4.087  0.039 
 H18 #36    C6B #16     3.820   -0.025    0.013   -0.038    0.000  3.599  0.028 
 H18 #36    C2B #18     2.668    0.508    0.898   -0.390    0.000  3.599  0.028 
 H18 #36    H14 #32     2.474    0.057    0.198   -0.141    0.000  2.970  0.022 
 H18 #36    H15 #33     2.394    0.112    0.287   -0.175    0.000  2.970  0.022 
 H19 #37    P1 #1       3.999   -0.039    0.052   -0.090    0.000  4.087  0.039 
 H19 #37    C1 #2       3.024    0.060    0.234   -0.174    0.000  3.599  0.028 
 H19 #37    N1 #4       3.953   -0.023    0.010   -0.034    0.000  3.667  0.028 
 H19 #37    N2 #7       2.910    0.189    0.437   -0.248    0.000  3.667  0.028 
 H19 #37    C5 #8       2.949    0.106    0.311   -0.205    0.000  3.599  0.028 
 H19 #37    P1B #12     2.757    2.028    3.018   -0.990    0.000  4.087  0.039 
 H19 #37    C6B #16     3.732   -0.027    0.018   -0.044    0.000  3.599  0.028 
 H19 #37    C2B #18     3.408   -0.024    0.056   -0.080    0.000  3.599  0.028 
 H19 #37    H2 #20      2.269    0.261    0.508   -0.247    0.000  2.970  0.022 
 H19 #37    H10 #28     2.714   -0.011    0.067   -0.078    0.000  2.970  0.022 
 H19 #37    H14 #32     3.061   -0.021    0.015   -0.035    0.000  2.970  0.022 
 H19 #37    H15 #33     2.442    0.077    0.230   -0.154    0.000  2.970  0.022 
 H20 #38    N2B #10     2.942    0.157    0.389   -0.232    0.000  3.667  0.028 
 H20 #38    C5B #13     2.923    0.127    0.343   -0.217    0.000  3.599  0.028 
 H20 #38    N1B #15     2.940    0.159    0.391   -0.233    0.000  3.667  0.028 
 H20 #38    C1B #17     3.384   -0.023    0.061   -0.084    0.000  3.599  0.028 
 H20 #38    C2B #18     2.918    0.131    0.350   -0.219    0.000  3.599  0.028 
 H20 #38    H16 #34     2.315    0.195    0.413   -0.217    0.000  2.970  0.022 
 H21 #39    N2B #10     3.704   -0.028    0.024   -0.052    0.000  3.667  0.028 
 H21 #39    C3B #14     3.543   -0.028    0.034   -0.062    0.000  3.599  0.028 
 H21 #39    N1B #15     3.002    0.107    0.310   -0.203    0.000  3.667  0.028 
 H21 #39    C2B #18     3.627   -0.028    0.025   -0.053    0.000  3.599  0.028 
 H22 #40    N2B #10     3.009    0.102    0.302   -0.200    0.000  3.667  0.028 
 H22 #40    C5B #13     3.671   -0.028    0.022   -0.049    0.000  3.599  0.028 
 H22 #40    N1B #15     3.694   -0.028    0.025   -0.053    0.000  3.667  0.028 
 H23 #41    N2B #10     3.451   -0.023    0.060   -0.082    0.000  3.667  0.028 
 H23 #41    P1B #12     4.122   -0.039    0.035   -0.074    0.000  4.087  0.039 
 H23 #41    N1B #15     3.405   -0.019    0.070   -0.090    0.000  3.667  0.028 
 H23 #41    H16 #34     2.394    0.112    0.287   -0.175    0.000  2.970  0.022 
 H23 #41    H17 #35     2.490    0.049    0.185   -0.136    0.000  2.970  0.022 
 H24 #42    P1 #1       3.015    0.754    1.315   -0.561    0.000  4.087  0.039 
 H24 #42    N1 #4       3.251    0.002    0.124   -0.122    0.000  3.667  0.028 
 H24 #42    C3 #5       2.953    0.104    0.307   -0.203    0.000  3.599  0.028 
 H24 #42    C4 #6       3.306   -0.016    0.081   -0.098    0.000  3.599  0.028 
 H24 #42    N2B #10     2.912    0.187    0.434   -0.247    0.000  3.667  0.028 
 H24 #42    P1B #12     3.604    0.008    0.186   -0.178    0.000  4.087  0.039 
 H24 #42    C3B #14     3.893   -0.023    0.010   -0.034    0.000  3.599  0.028 
 H24 #42    N1B #15     2.839    0.277    0.568   -0.291    0.000  3.667  0.028 
 H24 #42    H6 #24      2.269    0.261    0.508   -0.247    0.000  2.970  0.022 
 H24 #42    H16 #34     3.045   -0.021    0.016   -0.037    0.000  2.970  0.022 
 H24 #42    H17 #35     2.440    0.078    0.233   -0.155    0.000  2.970  0.022 
 H25 #43    P1 #1       3.732   -0.019    0.122   -0.142    0.000  4.087  0.039 
 H25 #43    N2 #7       3.768   -0.027    0.020   -0.046    0.000  3.667  0.028 
 H25 #43    C4B #11     2.830    0.221    0.488   -0.267    0.000  3.599  0.028 
 H25 #43    P1B #12     3.660   -0.006    0.155   -0.161    0.000  4.087  0.039 
 H25 #43    C5B #13     3.479   -0.027    0.043   -0.070    0.000  3.599  0.028 
 H25 #43    C3B #14     2.569    0.800    1.296   -0.496    0.000  3.599  0.028 
 H25 #43    H14 #32     2.247    0.300    0.563   -0.263    0.000  2.970  0.022 
 H25 #43    H18 #36     2.606    0.008    0.109   -0.101    0.000  2.970  0.022 
 H25 #43    H23 #41     2.479    0.055    0.194   -0.140    0.000  2.970  0.022 
 H25 #43    H24 #42     2.398    0.108    0.281   -0.173    0.000  2.970  0.022 
 H26 #44    N2B #10     3.473   -0.024    0.055   -0.079    0.000  3.667  0.028 
 H26 #44    P1B #12     3.065    0.611    1.115   -0.505    0.000  4.087  0.039 
 H26 #44    C5B #13     2.914    0.134    0.355   -0.221    0.000  3.599  0.028 
 H26 #44    C3B #14     3.013    0.066    0.244   -0.178    0.000  3.599  0.028 
 H26 #44    C6B #16     2.912    0.136    0.358   -0.222    0.000  3.599  0.028 
 H26 #44    H16 #34     2.806   -0.018    0.044   -0.063    0.000  2.970  0.022 
 H26 #44    H18 #36     2.849   -0.020    0.037   -0.057    0.000  2.970  0.022 
 H26 #44    H20 #38     2.327    0.180    0.389   -0.210    0.000  2.970  0.022 
 H26 #44    H23 #41     2.416    0.094    0.259   -0.165    0.000  2.970  0.022 
 H26 #44    H24 #42     3.058   -0.021    0.015   -0.036    0.000  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


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

 New Subject Molecule:
                                                                       9832115511

 
 
 New Structure Name/Conformational Index: COMDIR

 RING  1 HAS   3 SUBRINGS
 SUBRING  1 has  2 PI electrons
 SUBRING  2 has  0 PI electrons
 SUBRING  3 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>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 BR1 #1       13    BR2 #2       13    O1 #3         7    O2 #4         7
 C1 #5         3    C2 #6         2    C3 #7         2    C4 #8         3
 C5 #9         1    C6 #10        1    C7 #11        1    C8 #12        2
 C9 #13        2    C10 #14       1    C11 #15       1    H2 #16        5
 H7 #17        5    H10 #18       5    H5 #19        5    H8 #20        5
 H9 #21        5    H11 #22       5    H11_ #23      5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 BR1 #1      BR     BR2 #2      BR     O1 #3       O=CR   O2 #4       O=CR
 C1 #5       C=OR   C2 #6       C=C    C3 #7       C=C    C4 #8       C=OR
 C5 #9       CR     C6 #10      CR     C7 #11      CR     C8 #12      C=C 
 C9 #13      C=C    C10 #14     CR     C11 #15     CR     H2 #16      HC  
 H7 #17      HC     H10 #18     HC     H5 #19      HC     H8 #20      HC  
 H9 #21      HC     H11 #22     HC     H11_ #23    HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 BR1 #1    -0.110    BR2 #2    -0.230    O1 #3     -0.570    O2 #4     -0.570
 C1 #5      0.495    C2 #6     -0.136    C3 #7      0.124    C4 #8      0.495
 C5 #9      0.061    C6 #10     0.291    C7 #11     0.138    C8 #12    -0.288
 C9 #13    -0.288    C10 #14    0.138    C11 #15    0.000    H2 #16     0.150
 H7 #17     0.000    H10 #18    0.000    H5 #19     0.000    H8 #20     0.150
 H9 #21     0.150    H11 #22    0.000    H11_ #23   0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 BR1 #1     0.000    BR2 #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    C10 #14    0.000    C11 #15    0.000    H2 #16     0.000
 H7 #17     0.000    H10 #18    0.000    H5 #19     0.000    H8 #20     0.000
 H9 #21     0.000    H11 #22    0.000    H11_ #23   0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     46.29230
 
 Bond Stretching          3.38149
 Angle Bending           34.24174
 Out-of-Plane Bending     0.04456
 Stretch-Bend            -0.91769
 Bond Torsion
     Rotatable Bonds      0.00000
     Ring Bonds          -0.61664
     Total Torsion       -0.61664
 Nonbonded
     vdW Repulsion       53.24691
     vdW Attraction     -32.29864
     Net vdW             20.94827
 Electrostatic          -10.78943
 
     RMS gradient =  2.51E-02 Kcal/A
 OPTIMOL>  # anal
 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     C3 #7         13    2     0      1.873    1.854    0.019     0.084     3.413
 BR2 #2     C6 #10        13    1     0      1.971    1.949    0.022     0.084     2.529
 O1 #3      C1 #5          7    3     0      1.231    1.222    0.009     0.070    12.950
 O2 #4      C4 #8          7    3     0      1.232    1.222    0.010     0.087    12.950
 C1 #5      C2 #6          3    2     1      1.472    1.468    0.004     0.006     4.565
 C1 #5      C6 #10         3    1     0      1.514    1.492    0.022     0.141     4.190
 C2 #6      C3 #7          2    2     0      1.335    1.333    0.002     0.002     9.505
 C2 #6      H2 #16         2    5     0      1.085    1.083    0.002     0.002     5.170
 C3 #7      C4 #8          2    3     1      1.490    1.468    0.022     0.157     4.565
 C4 #8      C5 #9          3    1     0      1.510    1.492    0.018     0.099     4.190
 C5 #9      C6 #10         1    1     0      1.545    1.508    0.037     0.393     4.258
 C5 #9      C10 #14        1    1     0      1.554    1.508    0.046     0.581     4.258
 C5 #9      H5 #19         1    5     0      1.099    1.093    0.006     0.010     4.766
 C6 #10     C7 #11         1    1     0      1.551    1.508    0.043     0.516     4.258
 C7 #11     C8 #12         1    2     0      1.517    1.482    0.035     0.376     4.539
 C7 #11     C11 #15        1    1     0      1.537    1.508    0.029     0.243     4.258
 C7 #11     H7 #17         1    5     0      1.091    1.093   -0.002     0.001     4.766
 C8 #12     C9 #13         2    2     0      1.341    1.333    0.008     0.039     9.505
 C8 #12     H8 #20         2    5     0      1.081    1.083   -0.002     0.001     5.170
 C9 #13     C10 #14        2    1     0      1.513    1.482    0.031     0.301     4.539
 C9 #13     H9 #21         2    5     0      1.081    1.083   -0.002     0.001     5.170
 C10 #14    C11 #15        1    1     0      1.533    1.508    0.025     0.177     4.258
 C10 #14    H10 #18        1    5     0      1.091    1.093   -0.002     0.001     4.766
 C11 #15    H11 #22        1    5     0      1.098    1.093    0.005     0.009     4.766
 C11 #15    H11_ #23       1    5     0      1.095    1.093    0.002     0.001     4.766

      TOTAL BOND STRAIN ENERGY =     3.3815


 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 #5      C2     7    3    2    1     117.832    122.623     -4.791      0.487      0.936
 O1   C1 #5      C6     7    3    1    0     122.952    124.410     -1.458      0.044      0.938
 C2   C1 #5      C6     2    3    1    1     119.197    116.853      2.344      0.131      1.106
 C1   C2 #6      C3     3    2    2    1     123.084    111.297     11.787      1.523      0.545
 C1   C2 #6      H2     3    2    5    1     115.025    117.291     -2.266      0.056      0.487
 C3   C2 #6      H2     2    2    5    0     121.864    121.004      0.860      0.009      0.535
 BR1  C3 #7      C2    13    2    2    0     120.380    122.717     -2.337      0.105      0.867
 BR1  C3 #7      C4    13    2    3    1     117.832    116.643      1.189      0.029      0.946
 C2   C3 #7      C4     2    2    3    1     121.768    111.297     10.471      1.214      0.545
 O2   C4 #8      C3     7    3    2    1     120.773    122.623     -1.850      0.071      0.936
 O2   C4 #8      C5     7    3    1    0     119.708    124.410     -4.702      0.470      0.938
 C3   C4 #8      C5     2    3    1    1     119.498    116.853      2.645      0.167      1.106
 C4   C5 #9      C6     3    1    1    0     117.101    107.517      9.584      1.460      0.777
 C4   C5 #9      C10    3    1    1    0     111.329    107.517      3.812      0.241      0.777
 C4   C5 #9      H5     3    1    5    0     106.036    108.385     -2.349      0.080      0.650
 C6   C5 #9      C10    1    1    1    0     102.485    109.608     -7.123      0.994      0.851
 C6   C5 #9      H5     1    1    5    0     111.193    110.549      0.644      0.006      0.636
 C10  C5 #9      H5     1    1    5    0     108.531    110.549     -2.018      0.058      0.636
 BR2  C6 #10     C1    13    1    3    0     104.434    103.645      0.789      0.016      1.147
 BR2  C6 #10     C5    13    1    1    0     109.750    106.820      2.930      0.199      1.078
 BR2  C6 #10     C7    13    1    1    0     109.909    106.820      3.089      0.221      1.078
 C1   C6 #10     C5     3    1    1    0     117.108    107.517      9.591      1.462      0.777
 C1   C6 #10     C7     3    1    1    0     112.474    107.517      4.957      0.404      0.777
 C5   C6 #10     C7     1    1    1    0     103.179    109.608     -6.429      0.806      0.851
 C6   C7 #11     C8     1    1    2    0     107.892    109.445     -1.553      0.039      0.736
 C6   C7 #11     C11    1    1    1    0     101.866    109.608     -7.742      1.179      0.851
 C6   C7 #11     H7     1    1    5    0     117.550    110.549      7.001      0.650      0.636
 C8   C7 #11     C11    2    1    1    0      97.706    109.445    -11.739      2.406      0.736
 C8   C7 #11     H7     2    1    5    0     114.591    110.292      4.299      0.248      0.632
 C11  C7 #11     H7     1    1    5    0     114.780    110.549      4.231      0.242      0.636
 C7   C8 #12     C9     1    2    2    0     107.119    122.141    -15.022      3.673      0.672
 C7   C8 #12     H8     1    2    5    0     125.701    120.108      5.593      0.294      0.446
 C9   C8 #12     H8     2    2    5    0     127.129    121.004      6.125      0.421      0.535
 C8   C9 #13     C10    2    2    1    0     107.276    122.141    -14.865      3.593      0.672
 C8   C9 #13     H9     2    2    5    0     127.042    121.004      6.038      0.410      0.535
 C10  C9 #13     H9     1    2    5    0     125.678    120.108      5.570      0.292      0.446
 C5   C10 #14    C9     1    1    2    0     109.743    109.445      0.298      0.001      0.736
 C5   C10 #14    C11    1    1    1    0     100.709    109.608     -8.899      1.569      0.851
 C5   C10 #14    H10    1    1    5    0     116.208    110.549      5.659      0.429      0.636
 C9   C10 #14    C11    2    1    1    0      98.294    109.445    -11.151      2.163      0.736
 C9   C10 #14    H10    2    1    5    0     114.715    110.292      4.423      0.263      0.632
 C11  C10 #14    H10    1    1    5    0     114.950    110.549      4.401      0.262      0.636
 C7   C11 #15    C10    1    1    1    0      93.560    109.608    -16.048      5.343      0.851
 C7   C11 #15    H11    1    1    5    0     113.416    110.549      2.867      0.112      0.636
 C7   C11 #15    H11_   1    1    5    0     114.191    110.549      3.642      0.180      0.636
 C10  C11 #15    H11    1    1    5    0     113.490    110.549      2.941      0.118      0.636
 C10  C11 #15    H11_   1    1    5    0     113.296    110.549      2.747      0.103      0.636
 H11  C11 #15    H11_   5    1    5    0     108.452    108.836     -0.384      0.002      0.516

     TOTAL ANGLE STRAIN ENERGY =    34.2417


 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 #5      C2     7    3    2    1     117.832     -4.791      0.009     -0.084      0.794
 C2   C1 #5      O1     2    3    7    1     117.832     -4.791      0.004     -0.011      0.214
 O1   C1 #5      C6     7    3    1    0     122.952     -1.458      0.009     -0.027      0.856
 C6   C1 #5      O1     1    3    7    0     122.952     -1.458      0.022     -0.012      0.154
 C2   C1 #5      C6     2    3    1    2     119.197      2.344      0.004      0.011      0.409
 C6   C1 #5      C2     1    3    2    2     119.197      2.344      0.022      0.032      0.246
 C1   C2 #6      C3     3    2    2    2     123.084     11.787      0.004      0.015      0.112
 C3   C2 #6      C1     2    2    3    2     123.084     11.787      0.002      0.009      0.155
 C1   C2 #6      H2     3    2    5    1     115.025     -2.266      0.004     -0.007      0.264
 H2   C2 #6      C1     5    2    3    1     115.025     -2.266      0.002     -0.002      0.156
 C3   C2 #6      H2     2    2    5    0     121.864      0.860      0.002      0.001      0.207
 H2   C2 #6      C3     5    2    2    0     121.864      0.860      0.002      0.001      0.157
 BR1  C3 #7      C2    13    2    2    0     120.380     -2.337      0.019     -0.055      0.500
 C2   C3 #7      BR1    2    2   13    0     120.380     -2.337      0.002     -0.003      0.300
 BR1  C3 #7      C4    13    2    3    1     117.832      1.189      0.019      0.028      0.500
 C4   C3 #7      BR1    3    2   13    1     117.832      1.189      0.022      0.020      0.300
 C2   C3 #7      C4     2    2    3    2     121.768     10.471      0.002      0.008      0.155
 C4   C3 #7      C2     3    2    2    2     121.768     10.471      0.022      0.066      0.112
 O2   C4 #8      C3     7    3    2    1     120.773     -1.850      0.010     -0.036      0.794
 C3   C4 #8      O2     2    3    7    1     120.773     -1.850      0.022     -0.022      0.214
 O2   C4 #8      C5     7    3    1    0     119.708     -4.702      0.010     -0.098      0.856
 C5   C4 #8      O2     1    3    7    0     119.708     -4.702      0.018     -0.033      0.154
 C3   C4 #8      C5     2    3    1    2     119.498      2.645      0.022      0.061      0.409
 C5   C4 #8      C3     1    3    2    2     119.498      2.645      0.018      0.030      0.246
 C4   C5 #9      C6     3    1    1    0     117.101      9.584      0.018      0.041      0.092
 C6   C5 #9      C4     1    1    3    0     117.101      9.584      0.037      0.189      0.211
 C4   C5 #9      C10    3    1    1    0     111.329      3.812      0.018      0.016      0.092
 C10  C5 #9      C4     1    1    3    0     111.329      3.812      0.046      0.092      0.211
 C4   C5 #9      H5     3    1    5    0     106.036     -2.349      0.018     -0.017      0.157
 H5   C5 #9      C4     5    1    3    0     106.036     -2.349      0.006     -0.004      0.115
 C6   C5 #9      C10    1    1    1    0     102.485     -7.123      0.037     -0.137      0.206
 C10  C5 #9      C6     1    1    1    0     102.485     -7.123      0.046     -0.168      0.206
 C6   C5 #9      H5     1    1    5    0     111.193      0.644      0.037      0.014      0.227
 H5   C5 #9      C6     5    1    1    0     111.193      0.644      0.006      0.001      0.070
 C10  C5 #9      H5     1    1    5    0     108.531     -2.018      0.046     -0.052      0.227
 H5   C5 #9      C10    5    1    1    0     108.531     -2.018      0.006     -0.002      0.070
 BR2  C6 #10     C1    13    1    3    0     104.434      0.789      0.022      0.022      0.500
 C1   C6 #10     BR2    3    1   13    0     104.434      0.789      0.022      0.013      0.300
 BR2  C6 #10     C5    13    1    1    0     109.750      2.930      0.022      0.081      0.500
 C5   C6 #10     BR2    1    1   13    0     109.750      2.930      0.037      0.082      0.300
 BR2  C6 #10     C7    13    1    1    0     109.909      3.089      0.022      0.085      0.500
 C7   C6 #10     BR2    1    1   13    0     109.909      3.089      0.043      0.100      0.300
 C1   C6 #10     C5     3    1    1    0     117.108      9.591      0.022      0.049      0.092
 C5   C6 #10     C1     1    1    3    0     117.108      9.591      0.037      0.189      0.211
 C1   C6 #10     C7     3    1    1    0     112.474      4.957      0.022      0.025      0.092
 C7   C6 #10     C1     1    1    3    0     112.474      4.957      0.043      0.112      0.211
 C5   C6 #10     C7     1    1    1    0     103.179     -6.429      0.037     -0.124      0.206
 C7   C6 #10     C5     1    1    1    0     103.179     -6.429      0.043     -0.142      0.206
 C6   C7 #11     C8     1    1    2    0     107.892     -1.553      0.043     -0.023      0.136
 C8   C7 #11     C6     2    1    1    0     107.892     -1.553      0.035     -0.027      0.197
 C6   C7 #11     C11    1    1    1    0     101.866     -7.742      0.043     -0.171      0.206
 C11  C7 #11     C6     1    1    1    0     101.866     -7.742      0.029     -0.116      0.206
 C6   C7 #11     H7     1    1    5    0     117.550      7.001      0.043      0.171      0.227
 H7   C7 #11     C6     5    1    1    0     117.550      7.001     -0.002     -0.002      0.070
 C8   C7 #11     C11    2    1    1    0      97.706    -11.739      0.035     -0.204      0.197
 C11  C7 #11     C8     1    1    2    0      97.706    -11.739      0.029     -0.116      0.136
 C8   C7 #11     H7     2    1    5    0     114.591      4.299      0.035      0.089      0.234
 H7   C7 #11     C8     5    1    2    0     114.591      4.299     -0.002     -0.001      0.088
 C11  C7 #11     H7     1    1    5    0     114.780      4.231      0.029      0.070      0.227
 H7   C7 #11     C11    5    1    1    0     114.780      4.231     -0.002     -0.001      0.070
 C7   C8 #12     C9     1    2    2    0     107.119    -15.022      0.035     -0.269      0.203
 C9   C8 #12     C7     2    2    1    0     107.119    -15.022      0.008     -0.060      0.207
 C7   C8 #12     H8     1    2    5    0     125.701      5.593      0.035      0.106      0.215
 H8   C8 #12     C7     5    2    1    0     125.701      5.593     -0.002     -0.003      0.128
 C9   C8 #12     H8     2    2    5    0     127.129      6.125      0.008      0.024      0.207
 H8   C8 #12     C9     5    2    2    0     127.129      6.125     -0.002     -0.004      0.157
 C8   C9 #13     C10    2    2    1    0     107.276    -14.865      0.008     -0.059      0.207
 C10  C9 #13     C8     1    2    2    0     107.276    -14.865      0.031     -0.237      0.203
 C8   C9 #13     H9     2    2    5    0     127.042      6.038      0.008      0.024      0.207
 H9   C9 #13     C8     5    2    2    0     127.042      6.038     -0.002     -0.004      0.157
 C10  C9 #13     H9     1    2    5    0     125.678      5.570      0.031      0.094      0.215
 H9   C9 #13     C10    5    2    1    0     125.678      5.570     -0.002     -0.003      0.128
 C5   C10 #14    C9     1    1    2    0     109.743      0.298      0.046      0.005      0.136
 C9   C10 #14    C5     2    1    1    0     109.743      0.298      0.031      0.005      0.197
 C5   C10 #14    C11    1    1    1    0     100.709     -8.899      0.046     -0.210      0.206
 C11  C10 #14    C5     1    1    1    0     100.709     -8.899      0.025     -0.113      0.206
 C5   C10 #14    H10    1    1    5    0     116.208      5.659      0.046      0.147      0.227
 H10  C10 #14    C5     5    1    1    0     116.208      5.659     -0.002     -0.002      0.070
 C9   C10 #14    C11    2    1    1    0      98.294    -11.151      0.031     -0.173      0.197
 C11  C10 #14    C9     1    1    2    0      98.294    -11.151      0.025     -0.094      0.136
 C9   C10 #14    H10    2    1    5    0     114.715      4.423      0.031      0.081      0.234
 H10  C10 #14    C9     5    1    2    0     114.715      4.423     -0.002     -0.002      0.088
 C11  C10 #14    H10    1    1    5    0     114.950      4.401      0.025      0.062      0.227
 H10  C10 #14    C11    5    1    1    0     114.950      4.401     -0.002     -0.001      0.070
 C7   C11 #15    C10    1    1    1    0      93.560    -16.048      0.029     -0.240      0.206
 C10  C11 #15    C7     1    1    1    0      93.560    -16.048      0.025     -0.204      0.206
 C7   C11 #15    H11    1    1    5    0     113.416      2.867      0.029      0.047      0.227
 H11  C11 #15    C7     5    1    1    0     113.416      2.867      0.005      0.003      0.070
 C7   C11 #15    H11_   1    1    5    0     114.191      3.642      0.029      0.060      0.227
 H11_ C11 #15    C7     5    1    1    0     114.191      3.642      0.002      0.001      0.070
 C10  C11 #15    H11    1    1    5    0     113.490      2.941      0.025      0.041      0.227
 H11  C11 #15    C10    5    1    1    0     113.490      2.941      0.005      0.003      0.070
 C10  C11 #15    H11_   1    1    5    0     113.296      2.747      0.025      0.039      0.227
 H11_ C11 #15    C10    5    1    1    0     113.296      2.747      0.002      0.001      0.070
 H11  C11 #15    H11_   5    1    5    0     108.452     -0.384      0.005     -0.001      0.115
 H11_ C11 #15    H11    5    1    5    0     108.452     -0.384      0.002      0.000      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.9177


 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   C2   C6 #10         7  3  2  1        -1.324       0.005      0.138
 O1   C1   C6   C2 #6          7  3  1  2         1.395       0.006      0.138
 C2   C1   C6   O1 #3          2  3  1  7        -1.341       0.005      0.138
 C1   C2   C3   H2 #16         3  2  2  5        -1.694       0.001      0.012
 C1   C2   H2   C3 #7          3  2  5  2         1.567       0.001      0.012
 C3   C2   H2   C1 #5          2  2  5  3        -1.672       0.001      0.012
 BR1  C3   C2   C4 #8         13  2  2  3        -1.395       0.001      0.020
 BR1  C3   C4   C2 #6         13  2  3  2         1.361       0.001      0.020
 C2   C3   C4   BR1 #1         2  2  3 13        -1.416       0.001      0.020
 O2   C4   C3   C5 #9          7  3  2  1         1.447       0.006      0.138
 O2   C4   C5   C3 #7          7  3  1  2        -1.431       0.006      0.138
 C3   C4   C5   O2 #4          2  3  1  7         1.428       0.006      0.138
 C7   C8   C9   H8 #20         1  2  2  5         1.977       0.001      0.013
 C7   C8   H8   C9 #13         1  2  5  2        -2.327       0.002      0.013
 C9   C8   H8   C7 #11         2  2  5  1         2.370       0.002      0.013
 C8   C9   C10  H9 #21         2  2  1  5         0.508       0.000      0.013
 C8   C9   H9   C10 #14        2  2  5  1        -0.608       0.000      0.013
 C10  C9   H9   C8 #12         1  2  5  2         0.597       0.000      0.013

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0446


 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  C3 #7      C2 #6      C1       13   2   2   3     0     178.500     0.008   0.000  12.000   0.000
 BR1  C3 #7      C2 #6      H2       13   2   2   5     0       0.495     0.001   0.000  12.000   0.000
 BR1  C3 #7      C4 #8      O2       13   2   3   7     1      -8.766     0.058   0.000   2.500   0.000
 BR1  C3 #7      C4 #8      C5       13   2   3   1     1     169.571     0.082   0.000   2.500   0.000
 BR2  C6 #10     C1 #5      O1       13   1   3   7     0     -69.929     0.379   0.000   0.400   0.400
 BR2  C6 #10     C1 #5      C2       13   1   3   2     2     108.473     0.769   0.000   0.500   0.350
 BR2  C6 #10     C5 #9      C4       13   1   1   3     0    -116.940     0.298   0.000   0.000   0.300
 BR2  C6 #10     C5 #9      C10      13   1   1   1     0     120.933     0.300   0.000   0.000   0.300
 BR2  C6 #10     C5 #9      H5       13   1   1   5     0       5.149     0.295   0.000   0.000   0.300
 BR2  C6 #10     C7 #11     C8       13   1   1   2     0     173.603     0.008   0.000   0.000   0.300
 BR2  C6 #10     C7 #11     C11      13   1   1   1     0     -84.168     0.105   0.000   0.000   0.300
 BR2  C6 #10     C7 #11     H7       13   1   1   5     0      42.179     0.061   0.000   0.000   0.300
 O1   C1 #5      C2 #6      C3        7   3   2   2     1    -168.758     0.079   0.362   1.978   0.000
 O1   C1 #5      C2 #6      H2        7   3   2   5     1       9.372     0.054   0.000   2.046   0.000
 O1   C1 #5      C6 #10     C5        7   3   1   1     0     168.487     0.042   0.825   0.139   0.325
 O1   C1 #5      C6 #10     C7        7   3   1   1     0      49.216     0.787   0.825   0.139   0.325
 O2   C4 #8      C3 #7      C2        7   3   2   2     1     169.633     0.067   0.362   1.978   0.000
 O2   C4 #8      C5 #9      C6        7   3   1   1     0    -171.267     0.025   0.825   0.139   0.325
 O2   C4 #8      C5 #9      C10       7   3   1   1     0     -53.845     0.755   0.825   0.139   0.325
 O2   C4 #8      C5 #9      H5        7   3   1   5     0      64.009    -0.660   0.659  -1.407   0.308
 C1   C2 #6      C3 #7      C4        3   2   2   3     0       0.141     0.000   0.000  12.000   0.000
 C1   C6 #10     C5 #9      C4        3   1   1   3     0       1.832    -0.694   0.443   0.000  -1.140
 C1   C6 #10     C5 #9      C10       3   1   1   1     0    -120.295     0.043   0.066  -0.156   0.143
 C1   C6 #10     C5 #9      H5        3   1   1   5     0     123.922    -0.017  -0.256   0.058   0.000
 C1   C6 #10     C7 #11     C8        3   1   1   2     0      57.707     0.001   0.000   0.000   0.300
 C1   C6 #10     C7 #11     C11       3   1   1   1     0     159.936     0.020   0.066  -0.156   0.143
 C1   C6 #10     C7 #11     H7        3   1   1   5     0     -73.717    -0.110  -0.256   0.058   0.000
 C2   C1 #5      C6 #10     C5        2   3   1   1     2     -13.111     0.336   0.000   0.500   0.350
 C2   C1 #5      C6 #10     C7        2   3   1   1     2    -132.383     0.587   0.000   0.500   0.350
 C2   C3 #7      C4 #8      C5        2   2   3   1     1     -12.029    -0.694  -0.325   1.553  -0.487
 C3   C2 #6      C1 #5      C6        2   2   3   1     1      12.759    -0.680  -0.325   1.553  -0.487
 C3   C4 #8      C5 #9      C6        2   3   1   1     2      10.378     0.341   0.000   0.500   0.350
 C3   C4 #8      C5 #9      C10       2   3   1   1     2     127.799     0.648   0.000   0.500   0.350
 C3   C4 #8      C5 #9      H5        2   3   1   5     2    -114.346     0.112   0.000   0.000   0.115
 C4   C3 #7      C2 #6      H2        3   2   2   5     0    -177.864     0.017   0.000  12.000   0.000
 C4   C5 #9      C6 #10     C7        3   1   1   1     0     125.952     0.051   0.066  -0.156   0.143
 C4   C5 #9      C10 #14    C9        3   1   1   2     0     -62.348     0.001   0.000   0.000   0.300
 C4   C5 #9      C10 #14    C11       3   1   1   1     0    -165.283     0.011   0.066  -0.156   0.143
 C4   C5 #9      C10 #14    H10       3   1   1   5     0      69.857    -0.121  -0.256   0.058   0.000
 C5   C6 #10     C7 #11     C8        1   1   1   2     0     -69.402     0.219  -0.295   0.438   0.584
 C5   C6 #10     C7 #11     C11       1   1   1   1     5      32.827     0.452   0.144  -0.547   1.126
 C5   C6 #10     C7 #11     H7        1   1   1   5     0     159.174     0.012   0.639  -0.630   0.264
 C5   C10 #14    C9 #13     C8        1   1   2   2     0     -70.012    -0.132  -0.494   0.274  -0.630
 C5   C10 #14    C9 #13     H9        1   1   2   5     0     109.362     0.356   0.075   0.000   0.358
 C5   C10 #14    C11 #15    C7        1   1   1   1     5      58.142    -0.282   0.144  -0.547   1.126
 C5   C10 #14    C11 #15    H11       1   1   1   5     0     175.606     0.001   0.639  -0.630   0.264
 C5   C10 #14    C11 #15    H11_      1   1   1   5     0     -60.139     0.005   0.639  -0.630   0.264
 C6   C1 #5      C2 #6      H2        1   3   2   5     1    -169.111     0.060   0.213   1.728  -0.042
 C6   C5 #9      C10 #14    C9        1   1   1   2     0      63.622     0.144  -0.295   0.438   0.584
 C6   C5 #9      C10 #14    C11       1   1   1   1     5     -39.313     0.207   0.144  -0.547   1.126
 C6   C5 #9      C10 #14    H10       1   1   1   5     0    -164.173     0.008   0.639  -0.630   0.264
 C6   C7 #11     C8 #12     C9        1   1   2   2     0      68.703    -0.131  -0.494   0.274  -0.630
 C6   C7 #11     C8 #12     H8        1   1   2   5     0    -108.862     0.354   0.075   0.000   0.358
 C6   C7 #11     C11 #15    C10       1   1   1   1     5     -55.788    -0.248   0.144  -0.547   1.126
 C6   C7 #11     C11 #15    H11       1   1   1   5     0    -173.313     0.002   0.639  -0.630   0.264
 C6   C7 #11     C11 #15    H11_      1   1   1   5     0      61.751    -0.018   0.639  -0.630   0.264
 C7   C6 #10     C5 #9      C10       1   1   1   1     5       3.825     1.256   0.144  -0.547   1.126
 C7   C6 #10     C5 #9      H5        1   1   1   5     0    -111.959    -0.089   0.639  -0.630   0.264
 C7   C8 #12     C9 #13     C10       1   2   2   1     5       1.270     0.006   0.000  12.000   0.000
 C7   C8 #12     C9 #13     H9        1   2   2   5     0    -178.093     0.013   0.000  12.000   0.000
 C7   C11 #15    C10 #14    C9        1   1   1   2     5     -53.882    -0.325   0.200  -0.800   1.500
 C7   C11 #15    C10 #14    H10       1   1   1   5     0    -176.147     0.001   0.639  -0.630   0.264
 C8   C7 #11     C11 #15    C10       2   1   1   1     5      54.408    -0.339   0.200  -0.800   1.500
 C8   C7 #11     C11 #15    H11       2   1   1   5     0     -63.118    -0.093   0.321  -0.411   0.144
 C8   C7 #11     C11 #15    H11_      2   1   1   5     0     171.946     0.000   0.321  -0.411   0.144
 C8   C9 #13     C10 #14    C11       2   2   1   1     5      34.573    -0.248   0.000   0.000  -0.650
 C8   C9 #13     C10 #14    H10       2   2   1   5     0     157.010    -0.214   0.501  -0.410  -0.535
 C9   C8 #12     C7 #11     C11       2   2   1   1     5     -36.469    -0.217   0.000   0.000  -0.650
 C9   C8 #12     C7 #11     H7        2   2   1   5     0    -158.277    -0.194   0.501  -0.410  -0.535
 C9   C10 #14    C5 #9      H5        2   1   1   5     0    -178.685     0.000   0.321  -0.411   0.144
 C9   C10 #14    C11 #15    H11       2   1   1   5     0      63.582    -0.096   0.321  -0.411   0.144
 C9   C10 #14    C11 #15    H11_      2   1   1   5     0    -172.163     0.000   0.321  -0.411   0.144
 C10  C9 #13     C8 #12     H8        1   2   2   5     0     178.790     0.005   0.000  12.000   0.000
 C10  C11 #15    C7 #11     H7        1   1   1   5     0     176.075     0.001   0.639  -0.630   0.264
 C11  C7 #11     C8 #12     H8        1   1   2   5     0     145.966     0.223   0.075   0.000   0.358
 C11  C10 #14    C5 #9      H5        1   1   1   5     0      78.380    -0.164   0.639  -0.630   0.264
 C11  C10 #14    C9 #13     H9        1   1   2   5     0    -146.052     0.222   0.075   0.000   0.358
 H7   C7 #11     C8 #12     H8        5   1   2   5     0      24.159    -0.403  -0.523  -0.228   0.208
 H7   C7 #11     C11 #15    H11       5   1   1   5     0      58.549    -0.792   0.284  -1.386   0.314
 H7   C7 #11     C11 #15    H11_      5   1   1   5     0     -66.387    -0.956   0.284  -1.386   0.314
 H10  C10 #14    C5 #9      H5        5   1   1   5     0     -46.480    -0.451   0.284  -1.386   0.314
 H10  C10 #14    C9 #13     H9        5   1   2   5     0     -23.616    -0.400  -0.523  -0.228   0.208
 H10  C10 #14    C11 #15    H11       5   1   1   5     0     -58.683    -0.795   0.284  -1.386   0.314
 H10  C10 #14    C11 #15    H11_      5   1   1   5     0      65.572    -0.942   0.284  -1.386   0.314
 H8   C8 #12     C9 #13     H9        5   2   2   5     0      -0.574     0.001   0.000  12.000   0.000

   TOTAL TORSION STRAIN ENERGY =    -0.6166


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

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    10.159    20.948    53.247   -32.299   -10.789     0.000

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 O1 #3      BR2 #2      3.242    0.691    1.796   -1.106    9.918  4.013  0.138 
 O2 #4      BR1 #1      3.061    1.718    3.318   -1.601    5.020  4.013  0.138 
 C1 #5      BR1 #1      4.200   -0.157    0.146   -0.302   -3.188  4.175  0.157 
 C1 #5      O2 #4       4.145   -0.052    0.020   -0.071  -22.318  3.776  0.066 
 C2 #6      BR2 #2      3.777    0.016    0.729   -0.713    2.029  4.265  0.162 
 C2 #6      O2 #4       3.570   -0.029    0.194   -0.223    5.318  3.916  0.061 
 C3 #7      BR2 #2      4.256   -0.162    0.166   -0.328   -2.207  4.265  0.162 
 C3 #7      O1 #3       3.540   -0.020    0.215   -0.235   -4.920  3.916  0.061 
 C4 #8      BR2 #2      3.989   -0.144    0.280   -0.423   -7.014  4.175  0.157 
 C4 #8      O1 #3       4.139   -0.052    0.020   -0.072  -22.349  3.776  0.066 
 C4 #8      C1 #5       2.923    1.392    2.396   -1.004   20.490  3.984  0.068 
 C5 #9      BR1 #1      4.291   -0.149    0.103   -0.253   -0.385  4.157  0.156 
 C5 #9      O1 #3       3.752   -0.067    0.065   -0.132   -2.277  3.747  0.067 
 C5 #9      C2 #6       2.953    1.587    2.653   -1.066   -0.686  4.075  0.067 
 C6 #10     BR1 #1      4.829   -0.094    0.022   -0.116   -2.179  4.157  0.156 
 C6 #10     O2 #4       3.732   -0.067    0.070   -0.137  -10.924  3.747  0.067 
 C6 #10     C3 #7       2.959    1.552    2.605   -1.054    2.996  4.075  0.067 
 C7 #11     O1 #3       2.982    0.431    1.016   -0.585   -6.470  3.747  0.067 
 C7 #11     C2 #6       3.764   -0.043    0.180   -0.223   -1.224  4.075  0.067 
 C7 #11     C3 #7       4.161   -0.065    0.051   -0.116    1.356  4.075  0.067 
 C7 #11     C4 #8       3.628   -0.037    0.204   -0.240    4.628  3.961  0.068 
 C8 #12     BR2 #2      4.250   -0.162    0.169   -0.331    3.839  4.265  0.162 
 C8 #12     O1 #3       3.352    0.075    0.410   -0.335   16.034  3.916  0.061 
 C8 #12     O2 #4       4.403   -0.043    0.013   -0.056   12.249  3.916  0.061 
 C8 #12     C1 #5       2.936    1.810    2.960   -1.149  -11.888  4.095  0.067 
 C8 #12     C2 #6       3.804   -0.027    0.229   -0.256    3.367  4.193  0.068 
 C8 #12     C3 #7       4.077   -0.066    0.097   -0.163   -2.885  4.193  0.068 
 C8 #12     C4 #8       3.624    0.008    0.305   -0.297  -12.884  4.095  0.067 
 C8 #12     C5 #9       2.904    1.931    3.119   -1.188   -1.482  4.075  0.067 
 C9 #13     BR2 #2      4.694   -0.126    0.047   -0.172    4.640  4.265  0.162 
 C9 #13     O1 #3       4.256   -0.050    0.021   -0.070   12.668  3.916  0.061 
 C9 #13     O2 #4       3.458    0.011    0.285   -0.274   15.551  3.916  0.061 
 C9 #13     C1 #5       3.506    0.082    0.450   -0.367  -13.310  4.095  0.067 
 C9 #13     C2 #6       3.987   -0.060    0.128   -0.188    3.215  4.193  0.068 
 C9 #13     C3 #7       3.804   -0.027    0.229   -0.256   -3.089  4.193  0.068 
 C9 #13     C4 #8       2.997    1.421    2.429   -1.008  -11.651  4.095  0.067 
 C9 #13     C6 #10      2.855    2.333    3.657   -1.324   -7.191  4.075  0.067 
 C10 #14    BR2 #2      3.889   -0.120    0.361   -0.481   -2.010  4.157  0.156 
 C10 #14    O2 #4       2.937    0.552    1.198   -0.646   -6.568  3.747  0.067 
 C10 #14    C1 #5       3.576   -0.021    0.243   -0.264    4.695  3.961  0.068 
 C10 #14    C2 #6       4.097   -0.066    0.062   -0.128   -1.501  4.075  0.067 
 C10 #14    C3 #7       3.738   -0.037    0.196   -0.234    1.130  4.075  0.067 
 C11 #15    BR2 #2      3.402    0.609    1.755   -1.146    0.000  4.157  0.156 
 C11 #15    C1 #5       3.762   -0.060    0.130   -0.190    0.000  3.961  0.068 
 C11 #15    C4 #8       3.748   -0.058    0.136   -0.194    0.000  3.961  0.068 
 H2 #16     BR1 #1      2.938    0.804    1.491   -0.686   -1.375  3.900  0.055 
 H2 #16     O1 #3       2.514    0.419    0.824   -0.405   -8.305  3.280  0.036 
 H2 #16     C4 #8       3.470   -0.025    0.049   -0.074    5.250  3.633  0.027 
 H2 #16     C6 #10      3.521   -0.028    0.037   -0.065    3.044  3.599  0.028 
 H7 #17     BR2 #2      3.025    0.535    1.105   -0.570    0.000  3.900  0.055 
 H7 #17     O1 #3       3.029   -0.023    0.098   -0.121    0.000  3.280  0.036 
 H7 #17     C1 #5       3.012    0.081    0.267   -0.185    0.000  3.633  0.027 
 H7 #17     C5 #9       3.423   -0.025    0.053   -0.078    0.000  3.599  0.028 
 H7 #17     C9 #13      3.254    0.028    0.162   -0.133    0.000  3.793  0.025 
 H7 #17     C10 #14     3.273   -0.012    0.092   -0.104    0.000  3.599  0.028 
 H10 #18    O2 #4       2.901    0.005    0.166   -0.161    0.000  3.280  0.036 
 H10 #18    C4 #8       2.945    0.129    0.344   -0.215    0.000  3.633  0.027 
 H10 #18    C6 #10      3.419   -0.025    0.054   -0.078    0.000  3.599  0.028 
 H10 #18    C7 #11      3.274   -0.012    0.092   -0.104    0.000  3.599  0.028 
 H10 #18    C8 #12      3.250    0.029    0.164   -0.134    0.000  3.793  0.025 
 H5 #19     BR2 #2      2.740    1.861    2.932   -1.071    0.000  3.900  0.055 
 H5 #19     O2 #4       2.673    0.153    0.426   -0.273    0.000  3.280  0.036 
 H5 #19     C1 #5       3.367   -0.019    0.072   -0.090    0.000  3.633  0.027 
 H5 #19     C2 #6       3.675   -0.024    0.037   -0.060    0.000  3.793  0.025 
 H5 #19     C3 #7       3.228    0.037    0.178   -0.140    0.000  3.793  0.025 
 H5 #19     C7 #11      3.124    0.020    0.161   -0.141    0.000  3.599  0.028 
 H5 #19     C8 #12      3.873   -0.024    0.019   -0.043    0.000  3.793  0.025 
 H5 #19     C9 #13      3.451   -0.011    0.080   -0.091    0.000  3.793  0.025 
 H5 #19     C11 #15     2.740    0.358    0.687   -0.329    0.000  3.599  0.028 
 H5 #19     H10 #18     2.515    0.038    0.165   -0.127    0.000  2.970  0.022 
 H8 #20     O1 #3       3.391   -0.035    0.024   -0.058   -8.252  3.280  0.036 
 H8 #20     C1 #5       3.309   -0.013    0.088   -0.101    7.335  3.633  0.027 
 H8 #20     C5 #9       3.883   -0.024    0.010   -0.034    0.773  3.599  0.028 
 H8 #20     C6 #10      3.267   -0.011    0.094   -0.105    3.277  3.599  0.028 
 H8 #20     C10 #14     3.360   -0.021    0.067   -0.088    1.514  3.599  0.028 
 H8 #20     C11 #15     3.294   -0.015    0.085   -0.100    0.000  3.599  0.028 
 H8 #20     H7 #17      2.634    0.001    0.096   -0.094    0.000  2.970  0.022 
 H9 #21     O2 #4       3.545   -0.030    0.013   -0.043   -7.897  3.280  0.036 
 H9 #21     C4 #8       3.376   -0.019    0.069   -0.089    7.191  3.633  0.027 
 H9 #21     C5 #9       3.299   -0.016    0.084   -0.099    0.680  3.599  0.028 
 H9 #21     C6 #10      3.826   -0.025    0.013   -0.038    3.739  3.599  0.028 
 H9 #21     C7 #11      3.361   -0.021    0.066   -0.088    1.514  3.599  0.028 
 H9 #21     C11 #15     3.298   -0.015    0.084   -0.099    0.000  3.599  0.028 
 H9 #21     H10 #18     2.630    0.002    0.097   -0.095    0.000  2.970  0.022 
 H9 #21     H8 #20      2.645   -0.001    0.091   -0.092    2.080  2.970  0.022 
 H11 #22    BR2 #2      4.384   -0.039    0.012   -0.051    0.000  3.900  0.055 
 H11 #22    C5 #9       3.393   -0.023    0.059   -0.082    0.000  3.599  0.028 
 H11 #22    C6 #10      3.408   -0.024    0.056   -0.080    0.000  3.599  0.028 
 H11 #22    C8 #12      2.578    1.184    1.778   -0.593    0.000  3.793  0.025 
 H11 #22    C9 #13      2.589    1.131    1.708   -0.577    0.000  3.793  0.025 
 H11 #22    H7 #17      2.620    0.004    0.102   -0.098    0.000  2.970  0.022 
 H11 #22    H10 #18     2.620    0.004    0.102   -0.098    0.000  2.970  0.022 
 H11_ #23   BR2 #2      3.010    0.576    1.164   -0.588    0.000  3.900  0.055 
 H11_ #23   C5 #9       2.626    0.619    1.050   -0.431    0.000  3.599  0.028 
 H11_ #23   C6 #10      2.679    0.482    0.862   -0.380    0.000  3.599  0.028 
 H11_ #23   C8 #12      3.320    0.011    0.128   -0.117    0.000  3.793  0.025 
 H11_ #23   C9 #13      3.318    0.011    0.129   -0.118    0.000  3.793  0.025 
 H11_ #23   H7 #17      2.675   -0.006    0.080   -0.085    0.000  2.970  0.022 
 H11_ #23   H10 #18     2.655   -0.003    0.087   -0.089    0.000  2.970  0.022 
 H11_ #23   H5 #19      2.543    0.026    0.145   -0.118    0.000  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


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

 New Subject Molecule:
                                                                       9832115511

 
 
 New Structure Name/Conformational Index: COMKAQ

 RING  1 HAS   2 SUBRINGS
  SUBRING           2 IS A 4-MEMBERED RING
       PI PAIR ON O OR S           3
 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>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 C1 #1         3    O1 #2         7    O2 #3         6    C2 #4         1
 C3 #5        20    C4 #6        20    C5 #7        20    C6 #8        20
 C7 #9         4    N1 #10       42    H1 #11        5    H2 #12        5
 H3 #13        5    H4 #14        5    H5 #15        5    H6 #16        5
 H7 #17        5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 C1 #1       COO    O1 #2       O=CO   O2 #3       OC=O   C2 #4       CR  
 C3 #5       CR4R   C4 #6       CR4R   C5 #7       CR4R   C6 #8       CR4R
 C7 #9       CSP    N1 #10      NSP    H1 #11      HC     H2 #12      HC  
 H3 #13      HC     H4 #14      HC     H5 #15      HC     H6 #16      HC  
 H7 #17      HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 C1 #1      0.667    O1 #2     -0.570    O2 #3     -0.430    C2 #4      0.280
 C3 #5      0.000    C4 #6      0.000    C5 #7      0.181    C6 #8      0.053
 C7 #9      0.376    N1 #10    -0.557    H1 #11     0.000    H2 #12     0.000
 H3 #13     0.000    H4 #14     0.000    H5 #15     0.000    H6 #16     0.000
 H7 #17     0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 C1 #1      0.000    O1 #2      0.000    O2 #3      0.000    C2 #4      0.000
 C3 #5      0.000    C4 #6      0.000    C5 #7      0.000    C6 #8      0.000
 C7 #9      0.000    N1 #10     0.000    H1 #11     0.000    H2 #12     0.000
 H3 #13     0.000    H4 #14     0.000    H5 #15     0.000    H6 #16     0.000
 H7 #17     0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     -7.61770
 
 Bond Stretching          0.66551
 Angle Bending            6.85843
 Out-of-Plane Bending     0.00041
 Stretch-Bend            -0.41025
 Bond Torsion
     Rotatable Bonds      0.00000
     Ring Bonds           7.26146
     Total Torsion        7.26146
 Nonbonded
     vdW Repulsion       15.51645
     vdW Attraction     -11.23105
     Net vdW              4.28540
 Electrostatic          -26.27867
 
     RMS gradient =  3.02E-02 Kcal/A
 OPTIMOL>  # anal
 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      O1 #2          3    7     0      1.222    1.222    0.000     0.000    12.950
 C1 #1      O2 #3          3    6     0      1.367    1.355    0.012     0.062     5.801
 C1 #1      C6 #8          3   20     0      1.540    1.530    0.010     0.021     3.298
 O2 #3      C2 #4          6    1     0      1.438    1.418    0.020     0.146     5.047
 C2 #4      C3 #5          1   20     0      1.519    1.504    0.015     0.074     4.650
 C2 #4      H1 #11         1    5     0      1.095    1.093    0.002     0.002     4.766
 C2 #4      H2 #12         1    5     0      1.094    1.093    0.001     0.001     4.766
 C3 #5      C4 #6         20   20     0      1.547    1.526    0.021     0.112     3.663
 C3 #5      C6 #8         20   20     0      1.535    1.526    0.009     0.023     3.663
 C3 #5      H3 #13        20    5     0      1.095    1.093    0.002     0.001     4.852
 C4 #6      C5 #7         20   20     0      1.546    1.526    0.020     0.098     3.663
 C4 #6      H4 #14        20    5     0      1.094    1.093    0.001     0.001     4.852
 C4 #6      H5 #15        20    5     0      1.097    1.093    0.004     0.005     4.852
 C5 #7      C6 #8         20   20     0      1.543    1.526    0.017     0.071     3.663
 C5 #7      C7 #9         20    4     0      1.445    1.436    0.009     0.028     5.178
 C5 #7      H6 #16        20    5     0      1.100    1.093    0.007     0.015     4.852
 C6 #8      H7 #17        20    5     0      1.097    1.093    0.004     0.005     4.852
 C7 #9      N1 #10         4   42     0      1.159    1.160   -0.001     0.000    16.582

      TOTAL BOND STRAIN ENERGY =     0.6655


 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 #1      O2     7    3    6    0     123.014    124.425     -1.411      0.051      1.155
 O1   C1 #1      C6     7    3   20    0     128.241    129.492     -1.251      0.025      0.713
 O2   C1 #1      C6     6    3   20    0     108.745    113.581     -4.836      0.626      1.182
 C1   O2 #3      C2     3    6    1    0     110.458    108.055      2.403      0.115      0.923
 O2   C2 #4      C3     6    1   20    0     109.169    108.202      0.967      0.026      1.293
 O2   C2 #4      H1     6    1    5    0     107.554    108.577     -1.023      0.018      0.781
 O2   C2 #4      H2     6    1    5    0     108.892    108.577      0.315      0.002      0.781
 C3   C2 #4      H1    20    1    5    0     111.143    111.000      0.143      0.000      0.706
 C3   C2 #4      H2    20    1    5    0     111.677    111.000      0.677      0.007      0.706
 H1   C2 #4      H2     5    1    5    0     108.294    108.836     -0.542      0.003      0.516
 C2   C3 #5      C4     1   20   20    0     117.437    113.313      4.124      0.182      0.502
 C2   C3 #5      C6     1   20   20    0     101.966    113.313    -11.347      1.529      0.502
 C2   C3 #5      H3     1   20    5    0     115.767    114.057      1.710      0.026      0.417
 C4   C3 #5      C6    20   20   20    4      88.271     90.294     -2.023      0.105      1.149
 C4   C3 #5      H3    20   20    5    0     114.147    113.940      0.207      0.001      0.564
 C6   C3 #5      H3    20   20    5    0     115.327    113.940      1.387      0.024      0.564
 C3   C4 #6      C5    20   20   20    4      88.274     90.294     -2.020      0.104      1.149
 C3   C4 #6      H4    20   20    5    0     114.895    113.940      0.955      0.011      0.564
 C3   C4 #6      H5    20   20    5    0     114.348    113.940      0.408      0.002      0.564
 C5   C4 #6      H4    20   20    5    0     114.903    113.940      0.963      0.011      0.564
 C5   C4 #6      H5    20   20    5    0     115.146    113.940      1.206      0.018      0.564
 H4   C4 #6      H5     5   20    5    0     108.397    109.107     -0.710      0.005      0.439
 C4   C5 #7      C6    20   20   20    4      88.059     90.294     -2.235      0.128      1.149
 C4   C5 #7      C7    20   20    4    0     115.678    115.312      0.366      0.003      0.920
 C4   C5 #7      H6    20   20    5    0     111.310    113.940     -2.630      0.087      0.564
 C6   C5 #7      C7    20   20    4    0     117.501    115.312      2.189      0.095      0.920
 C6   C5 #7      H6    20   20    5    0     111.000    113.940     -2.940      0.109      0.564
 C7   C5 #7      H6     4   20    5    0     111.366    115.078     -3.712      0.181      0.584
 C1   C6 #8      C3     3   20   20    0     105.901    118.273    -12.372      3.095      0.849
 C1   C6 #8      C5     3   20   20    0     120.977    118.273      2.704      0.134      0.849
 C1   C6 #8      H7     3   20    5    0     111.273    112.989     -1.716      0.041      0.624
 C3   C6 #8      C5    20   20   20    4      88.799     90.294     -1.495      0.057      1.149
 C3   C6 #8      H7    20   20    5    0     114.028    113.940      0.088      0.000      0.564
 C5   C6 #8      H7    20   20    5    0     113.550    113.940     -0.390      0.002      0.564
 C5   C7 #9      N1    20    4   42    0     178.128    180.000     -1.872      0.036      0.469

     TOTAL ANGLE STRAIN ENERGY =     6.8584


 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 #1      O2     7    3    6    0     123.014     -1.411      0.000      0.001      0.578
 O2   C1 #1      O1     6    3    7    0     123.014     -1.411      0.012     -0.022      0.494
 O1   C1 #1      C6     7    3   20    0     128.241     -1.251      0.000      0.001      0.865
 C6   C1 #1      O1    20    3    7    0     128.241     -1.251      0.010      0.005     -0.181
 O2   C1 #1      C6     6    3   20    0     108.745     -4.836      0.012     -0.045      0.300
 C6   C1 #1      O2    20    3    6    0     108.745     -4.836      0.010     -0.035      0.300
 C1   O2 #3      C2     3    6    1    0     110.458      2.403      0.012      0.019      0.252
 C2   O2 #3      C1     1    6    3    0     110.458      2.403      0.020     -0.019     -0.153
 O2   C2 #4      C3     6    1   20    0     109.169      0.967      0.020      0.015      0.300
 C3   C2 #4      O2    20    1    6    0     109.169      0.967      0.015      0.011      0.300
 O2   C2 #4      H1     6    1    5    0     107.554     -1.023      0.020     -0.023      0.436
 H1   C2 #4      O2     5    1    6    0     107.554     -1.023      0.002      0.000      0.013
 O2   C2 #4      H2     6    1    5    0     108.892      0.315      0.020      0.007      0.436
 H2   C2 #4      O2     5    1    6    0     108.892      0.315      0.001      0.000      0.013
 C3   C2 #4      H1    20    1    5    0     111.143      0.143      0.015      0.002      0.327
 H1   C2 #4      C3     5    1   20    0     111.143      0.143      0.002      0.000      0.069
 C3   C2 #4      H2    20    1    5    0     111.677      0.677      0.015      0.008      0.327
 H2   C2 #4      C3     5    1   20    0     111.677      0.677      0.001      0.000      0.069
 H1   C2 #4      H2     5    1    5    0     108.294     -0.542      0.002      0.000      0.115
 H2   C2 #4      H1     5    1    5    0     108.294     -0.542      0.001      0.000      0.115
 C2   C3 #5      C4     1   20   20    0     117.437      4.124      0.015      0.028      0.179
 C4   C3 #5      C2    20   20    1    0     117.437      4.124      0.021      0.001      0.004
 C2   C3 #5      C6     1   20   20    0     101.966    -11.347      0.015     -0.077      0.179
 C6   C3 #5      C2    20   20    1    0     101.966    -11.347      0.009     -0.001      0.004
 C2   C3 #5      H3     1   20    5    0     115.767      1.710      0.015      0.019      0.290
 H3   C3 #5      C2     5   20    1    0     115.767      1.710      0.002      0.001      0.098
 C4   C3 #5      C6    20   20   20    4      88.271     -2.023      0.021     -0.030      0.283
 C6   C3 #5      C4    20   20   20    4      88.271     -2.023      0.009     -0.014      0.283
 C4   C3 #5      H3    20   20    5    0     114.147      0.207      0.021      0.001      0.079
 H3   C3 #5      C4     5   20   20    0     114.147      0.207      0.002      0.000      0.101
 C6   C3 #5      H3    20   20    5    0     115.327      1.387      0.009      0.003      0.079
 H3   C3 #5      C6     5   20   20    0     115.327      1.387      0.002      0.001      0.101
 C3   C4 #6      C5    20   20   20    4      88.274     -2.020      0.021     -0.030      0.283
 C5   C4 #6      C3    20   20   20    4      88.274     -2.020      0.020     -0.028      0.283
 C3   C4 #6      H4    20   20    5    0     114.895      0.955      0.021      0.004      0.079
 H4   C4 #6      C3     5   20   20    0     114.895      0.955      0.001      0.000      0.101
 C3   C4 #6      H5    20   20    5    0     114.348      0.408      0.021      0.002      0.079
 H5   C4 #6      C3     5   20   20    0     114.348      0.408      0.004      0.000      0.101
 C5   C4 #6      H4    20   20    5    0     114.903      0.963      0.020      0.004      0.079
 H4   C4 #6      C5     5   20   20    0     114.903      0.963      0.001      0.000      0.101
 C5   C4 #6      H5    20   20    5    0     115.146      1.206      0.020      0.005      0.079
 H5   C4 #6      C5     5   20   20    0     115.146      1.206      0.004      0.001      0.101
 H4   C4 #6      H5     5   20    5    0     108.397     -0.710      0.001      0.000      0.182
 H5   C4 #6      H4     5   20    5    0     108.397     -0.710      0.004     -0.001      0.182
 C4   C5 #7      C6    20   20   20    4      88.059     -2.235      0.020     -0.031      0.283
 C6   C5 #7      C4    20   20   20    4      88.059     -2.235      0.017     -0.027      0.283
 C4   C5 #7      C7    20   20    4    0     115.678      0.366      0.020      0.005      0.300
 C7   C5 #7      C4     4   20   20    0     115.678      0.366      0.009      0.002      0.300
 C4   C5 #7      H6    20   20    5    0     111.310     -2.630      0.020     -0.010      0.079
 H6   C5 #7      C4     5   20   20    0     111.310     -2.630      0.007     -0.004      0.101
 C6   C5 #7      C7    20   20    4    0     117.501      2.189      0.017      0.028      0.300
 C7   C5 #7      C6     4   20   20    0     117.501      2.189      0.009      0.014      0.300
 C6   C5 #7      H6    20   20    5    0     111.000     -2.940      0.017     -0.010      0.079
 H6   C5 #7      C6     5   20   20    0     111.000     -2.940      0.007     -0.005      0.101
 C7   C5 #7      H6     4   20    5    0     111.366     -3.712      0.009     -0.025      0.300
 H6   C5 #7      C7     5   20    4    0     111.366     -3.712      0.007     -0.006      0.100
 C1   C6 #8      C3     3   20   20    0     105.901    -12.372      0.010     -0.090      0.300
 C3   C6 #8      C1    20   20    3    0     105.901    -12.372      0.009     -0.088      0.300
 C1   C6 #8      C5     3   20   20    0     120.977      2.704      0.010      0.020      0.300
 C5   C6 #8      C1    20   20    3    0     120.977      2.704      0.017      0.034      0.300
 C1   C6 #8      H7     3   20    5    0     111.273     -1.716      0.010      0.002     -0.049
 H7   C6 #8      C1     5   20    3    0     111.273     -1.716      0.004     -0.003      0.171
 C3   C6 #8      C5    20   20   20    4      88.799     -1.495      0.009     -0.010      0.283
 C5   C6 #8      C3    20   20   20    4      88.799     -1.495      0.017     -0.018      0.283
 C3   C6 #8      H7    20   20    5    0     114.028      0.088      0.009      0.000      0.079
 H7   C6 #8      C3     5   20   20    0     114.028      0.088      0.004      0.000      0.101
 C5   C6 #8      H7    20   20    5    0     113.550     -0.390      0.017     -0.001      0.079
 H7   C6 #8      C5     5   20   20    0     113.550     -0.390      0.004      0.000      0.101

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.4102


 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   C6 #8          7  3  6 20         0.214       0.000      0.141
 O1   C1   C6   O2 #3          7  3 20  6        -0.229       0.000      0.141
 O2   C1   C6   O1 #2          6  3 20  7         0.190       0.000      0.141

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0004


 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   O2 #3      C2 #4      C3        3   6   1  20     5     -17.323     0.305   0.000  -0.200   0.400
 C1   O2 #3      C2 #4      H1        3   6   1   5     0     103.373    -0.030   0.572   0.000  -0.304
 C1   O2 #3      C2 #4      H2        3   6   1   5     0    -139.483    -0.163   0.572   0.000  -0.304
 C1   C6 #8      C3 #5      C2        3  20  20   1     5     -15.031     0.201   0.000   0.000   0.236
 C1   C6 #8      C3 #5      C4        3  20  20  20     0     102.668     0.000   0.000   0.000   0.000
 C1   C6 #8      C3 #5      H3        3  20  20   5     0    -141.324     0.060   0.000   0.000   0.083
 C1   C6 #8      C5 #7      C4        3  20  20  20     0     -88.570     0.000   0.000   0.000   0.000
 C1   C6 #8      C5 #7      C7        3  20  20   4     0      29.539     0.102   0.000   0.000   0.200
 C1   C6 #8      C5 #7      H6        3  20  20   5     0     159.314     0.022   0.000   0.000   0.083
 O1   C1 #1      O2 #3      C2        7   3   6   1     0    -172.951     0.079   0.682   7.184  -0.935
 O1   C1 #1      C6 #8      C3        7   3  20  20     0    -174.344     0.000   0.000   0.000   0.000
 O1   C1 #1      C6 #8      C5        7   3  20  20     0     -75.972     0.000   0.000   0.000   0.000
 O1   C1 #1      C6 #8      H7        7   3  20   5     0      61.236     0.000   0.000   0.000  -0.131
 O2   C1 #1      C6 #8      C3        6   3  20  20     0       5.897    -0.293   0.000   0.000  -0.300
 O2   C1 #1      C6 #8      C5        6   3  20  20     0     104.269    -0.252   0.000   0.000  -0.300
 O2   C1 #1      C6 #8      H7        6   3  20   5     0    -118.522    -0.300   0.000   0.000  -0.300
 O2   C2 #4      C3 #5      C4        6   1  20  20     0     -74.680     0.049   0.000   0.000   0.350
 O2   C2 #4      C3 #5      C6        6   1  20  20     5      19.637     0.265   0.000   0.000   0.350
 O2   C2 #4      C3 #5      H3        6   1  20   5     0     145.642     0.215   0.000   0.000   0.350
 C2   O2 #3      C1 #1      C6        1   6   3  20     5       6.823     0.051   0.000   3.600   0.000
 C2   C3 #5      C4 #6      C5        1  20  20  20     0     121.851     0.079  -0.063  -0.064   0.140
 C2   C3 #5      C4 #6      H4        1  20  20   5     0    -121.377     0.422   0.067   0.081   0.347
 C2   C3 #5      C4 #6      H5        1  20  20   5     0       4.916     0.409   0.067   0.081   0.347
 C2   C3 #5      C6 #8      C5        1  20  20  20     0    -136.990     0.076  -0.063  -0.064   0.140
 C2   C3 #5      C6 #8      H7        1  20  20   5     0     107.656     0.409   0.067   0.081   0.347
 C3   C4 #6      C5 #7      C6       20  20  20  20     4     -19.166     0.000   0.000   0.000   0.000
 C3   C4 #6      C5 #7      C7       20  20  20   4     0    -138.925     0.155   0.000   0.000   0.200
 C3   C4 #6      C5 #7      H6       20  20  20   5     0      92.652     0.148  -0.057   0.000   0.307
 C3   C6 #8      C5 #7      C4       20  20  20  20     4      19.311     0.000   0.000   0.000   0.000
 C3   C6 #8      C5 #7      C7       20  20  20   4     0     137.420     0.161   0.000   0.000   0.200
 C3   C6 #8      C5 #7      H6       20  20  20   5     0     -92.805     0.149  -0.057   0.000   0.307
 C4   C3 #5      C2 #4      H1       20  20   1   5     0     166.844     0.041   0.000   0.000   0.361
 C4   C3 #5      C2 #4      H2       20  20   1   5     0      45.788     0.048   0.000   0.000   0.361
 C4   C3 #5      C6 #8      C5       20  20  20  20     4     -19.291     0.000   0.000   0.000   0.000
 C4   C3 #5      C6 #8      H7       20  20  20   5     0    -134.646     0.256  -0.057   0.000   0.307
 C4   C5 #7      C6 #8      H7       20  20  20   5     0     135.105     0.253  -0.057   0.000   0.307
 C5   C4 #6      C3 #5      C6       20  20  20  20     4      19.257     0.000   0.000   0.000   0.000
 C5   C4 #6      C3 #5      H3       20  20  20   5     0     -97.838     0.190  -0.057   0.000   0.307
 C5   C6 #8      C3 #5      H3       20  20  20   5     0      96.717     0.181  -0.057   0.000   0.307
 C6   C3 #5      C2 #4      H1       20  20   1   5     0     -98.839     0.261   0.000   0.000   0.361
 C6   C3 #5      C2 #4      H2       20  20   1   5     0     140.105     0.270   0.000   0.000   0.361
 C6   C3 #5      C4 #6      H4       20  20  20   5     0     136.029     0.248  -0.057   0.000   0.307
 C6   C3 #5      C4 #6      H5       20  20  20   5     0     -97.678     0.189  -0.057   0.000   0.307
 C6   C5 #7      C4 #6      H4       20  20  20   5     0    -135.931     0.249  -0.057   0.000   0.307
 C6   C5 #7      C4 #6      H5       20  20  20   5     0      97.034     0.184  -0.057   0.000   0.307
 C7   C5 #7      C4 #6      H4        4  20  20   5     0     104.310     0.168   0.000   0.000   0.200
 C7   C5 #7      C4 #6      H5        4  20  20   5     0     -22.725     0.137   0.000   0.000   0.200
 C7   C5 #7      C6 #8      H7        4  20  20   5     0    -106.786     0.177   0.000   0.000   0.200
 H1   C2 #4      C3 #5      H3        5   1  20   5     0      27.166     0.197   0.000   0.000   0.344
 H2   C2 #4      C3 #5      H3        5   1  20   5     0     -93.890     0.207   0.000   0.000   0.344
 H3   C3 #5      C4 #6      H4        5  20  20   5     0      18.934     0.328   0.000   0.000   0.424
 H3   C3 #5      C4 #6      H5        5  20  20   5     0     145.227     0.264   0.000   0.000   0.424
 H3   C3 #5      C6 #8      H7        5  20  20   5     0     -18.637     0.331   0.000   0.000   0.424
 H4   C4 #6      C5 #7      H6        5  20  20   5     0     -24.113     0.276   0.000   0.000   0.424
 H5   C4 #6      C5 #7      H6        5  20  20   5     0    -151.148     0.199   0.000   0.000   0.424
 H6   C5 #7      C6 #8      H7        5  20  20   5     0      22.989     0.288   0.000   0.000   0.424

   TOTAL TORSION STRAIN ENERGY =     7.2615


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

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
   -21.993     4.285    15.516   -11.231   -26.279     0.000

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C2 #4      O1 #2       3.469   -0.045    0.175   -0.220  -11.294  3.747  0.067 
 C3 #5      O1 #2       3.647   -0.065    0.094   -0.159    0.000  3.747  0.067 
 C4 #6      C1 #1       3.039    0.772    1.526   -0.754    0.000  3.961  0.068 
 C4 #6      O1 #2       4.055   -0.055    0.024   -0.079    0.000  3.747  0.067 
 C4 #6      O2 #3       3.171    0.142    0.561   -0.419    0.000  3.771  0.068 
 C5 #7      O1 #2       3.406   -0.029    0.219   -0.248   -7.435  3.747  0.067 
 C5 #7      O2 #3       3.458   -0.038    0.201   -0.239   -5.525  3.771  0.068 
 C5 #7      C2 #4       3.353    0.100    0.485   -0.386    3.709  3.938  0.068 
 C7 #9      C1 #1       3.075    0.960    1.790   -0.830   19.993  4.073  0.067 
 C7 #9      O1 #2       3.350    0.060    0.387   -0.326  -20.935  3.889  0.062 
 C7 #9      O2 #3       4.000   -0.062    0.047   -0.109  -13.261  3.909  0.064 
 C7 #9      C2 #4       4.309   -0.059    0.030   -0.089    8.023  4.053  0.067 
 C7 #9      C3 #5       3.412    0.137    0.547   -0.410    0.000  4.053  0.067 
 N1 #10     C1 #1       3.804   -0.067    0.108   -0.175  -32.015  3.938  0.070 
 N1 #10     O1 #2       3.766   -0.069    0.059   -0.128   27.631  3.717  0.070 
 N1 #10     C3 #5       4.508   -0.044    0.011   -0.055    0.000  3.914  0.070 
 N1 #10     C4 #6       3.552   -0.028    0.235   -0.263    0.000  3.914  0.070 
 N1 #10     C6 #8       3.602   -0.042    0.198   -0.240   -2.014  3.914  0.070 
 H1 #11     C1 #1       2.898    0.172    0.410   -0.238    0.000  3.633  0.027 
 H1 #11     C4 #6       3.544   -0.028    0.034   -0.062    0.000  3.599  0.028 
 H1 #11     C6 #8       2.959    0.100    0.300   -0.200    0.000  3.599  0.028 
 H2 #12     C1 #1       3.144    0.022    0.163   -0.141    0.000  3.633  0.027 
 H2 #12     C4 #6       2.814    0.242    0.518   -0.277    0.000  3.599  0.028 
 H2 #12     C6 #8       3.265   -0.011    0.095   -0.106    0.000  3.599  0.028 
 H3 #13     C1 #1       3.368   -0.019    0.071   -0.090    0.000  3.633  0.027 
 H3 #13     O2 #3       3.334   -0.035    0.034   -0.069    0.000  3.325  0.035 
 H3 #13     C5 #7       2.757    0.327    0.643   -0.316    0.000  3.599  0.028 
 H3 #13     H1 #11      2.436    0.080    0.236   -0.156    0.000  2.970  0.022 
 H3 #13     H2 #12      2.810   -0.019    0.043   -0.062    0.000  2.970  0.022 
 H4 #14     C2 #4       3.395   -0.024    0.059   -0.082    0.000  3.599  0.028 
 H4 #14     C6 #8       3.063    0.042    0.202   -0.160    0.000  3.599  0.028 
 H4 #14     C7 #9       3.202    0.038    0.181   -0.143    0.000  3.763  0.025 
 H4 #14     H3 #13      2.477    0.056    0.196   -0.140    0.000  2.970  0.022 
 H5 #15     C1 #1       3.122    0.030    0.177   -0.147    0.000  3.633  0.027 
 H5 #15     O2 #3       3.021   -0.015    0.117   -0.132    0.000  3.325  0.035 
 H5 #15     C2 #4       2.724    0.388    0.729   -0.341    0.000  3.599  0.028 
 H5 #15     C6 #8       2.753    0.335    0.653   -0.319    0.000  3.599  0.028 
 H5 #15     C7 #9       2.693    0.692    1.127   -0.435    0.000  3.763  0.025 
 H5 #15     N1 #10      3.467   -0.029    0.042   -0.071    0.000  3.563  0.030 
 H5 #15     H2 #12      2.614    0.006    0.105   -0.099    0.000  2.970  0.022 
 H5 #15     H3 #13      3.102   -0.020    0.012   -0.032    0.000  2.970  0.022 
 H6 #16     C1 #1       3.575   -0.027    0.034   -0.061    0.000  3.633  0.027 
 H6 #16     C3 #5       2.682    0.476    0.853   -0.377    0.000  3.599  0.028 
 H6 #16     N1 #10      3.168    0.000    0.128   -0.128    0.000  3.563  0.030 
 H6 #16     H3 #13      2.876   -0.021    0.032   -0.053    0.000  2.970  0.022 
 H6 #16     H4 #14      2.443    0.076    0.229   -0.154    0.000  2.970  0.022 
 H6 #16     H5 #15      3.104   -0.020    0.012   -0.032    0.000  2.970  0.022 
 H7 #17     O1 #2       2.877    0.013    0.183   -0.170    0.000  3.280  0.036 
 H7 #17     O2 #3       3.104   -0.027    0.084   -0.111    0.000  3.325  0.035 
 H7 #17     C2 #4       3.064    0.041    0.201   -0.160    0.000  3.599  0.028 
 H7 #17     C4 #6       3.052    0.047    0.211   -0.164    0.000  3.599  0.028 
 H7 #17     C7 #9       3.226    0.029    0.166   -0.137    0.000  3.763  0.025 
 H7 #17     H3 #13      2.471    0.059    0.201   -0.142    0.000  2.970  0.022 
 H7 #17     H6 #16      2.409    0.100    0.268   -0.168    0.000  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


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

 New Subject Molecule:
                                                                       9832115511

 
 
 New Structure Name/Conformational Index: COMWOQ

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

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 N1 #1        39    C2 #2        63    C3 #3        64    C4 #4        37
 C5 #5        37    C6 #6        37    C7 #7        37    C8 #8        63
 C9 #9        64    C10 #10       3    O11 #11       7    H12 #12      23
 H13 #13       5    H14 #14       5    H15 #15       5    H16 #16       5
 H17 #17       5    H18 #18       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 N1 #1       NPYL   C2 #2       C5A    C3 #3       C5B    C4 #4       CB  
 C5 #5       CB     C6 #6       CB     C7 #7       CB     C8 #8       C5A 
 C9 #9       C5B    C10 #10     C=OR   O11 #11     O=CR   H12 #12     HPYL
 H13 #13     HC     H14 #14     HC     H15 #15     HC     H16 #16     HC  
 H17 #17     HC     H18 #18     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 N1 #1      0.033    C2 #2     -0.302    C3 #3     -0.086    C4 #4     -0.150
 C5 #5     -0.150    C6 #6     -0.150    C7 #7     -0.150    C8 #8     -0.152
 C9 #9      0.000    C10 #10    0.596    O11 #11   -0.570    H12 #12    0.270
 H13 #13    0.150    H14 #14    0.150    H15 #15    0.150    H16 #16    0.150
 H17 #17    0.150    H18 #18    0.060
 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
 C9 #9      0.000    C10 #10    0.000    O11 #11    0.000    H12 #12    0.000
 H13 #13    0.000    H14 #14    0.000    H15 #15    0.000    H16 #16    0.000
 H17 #17    0.000    H18 #18    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     31.05100
 
 Bond Stretching          1.86589
 Angle Bending            1.58326
 Out-of-Plane Bending     0.00000
 Stretch-Bend            -0.79033
 Bond Torsion
     Rotatable Bonds      0.00000
     Ring Bonds           0.00000
     Total Torsion        0.00000
 Nonbonded
     vdW Repulsion       28.14646
     vdW Attraction     -14.53811
     Net vdW             13.60836
 Electrostatic           14.78383
 
     RMS gradient =  1.85E-02 Kcal/A
 OPTIMOL>  # anal
 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         39   63     0      1.370    1.364    0.006     0.016     6.301
 N1 #1      C8 #8         39   63     0      1.375    1.364    0.011     0.054     6.301
 N1 #1      H12 #12       39   23     0      1.011    1.012   -0.001     0.000     7.112
 C2 #2      C3 #3         63   64     0      1.383    1.377    0.006     0.020     7.118
 C2 #2      H13 #13       63    5     0      1.082    1.080    0.002     0.002     5.531
 C3 #3      C9 #9         64   64     0      1.431    1.418    0.013     0.053     4.313
 C3 #3      C10 #10       64    3     1      1.451    1.431    0.020     0.152     5.288
 C4 #4      C5 #5         37   37     0      1.399    1.374    0.025     0.247     5.573
 C4 #4      C9 #9         37   64     0      1.411    1.379    0.032     0.421     6.161
 C4 #4      H14 #14       37    5     0      1.087    1.084    0.003     0.004     5.306
 C5 #5      C6 #6         37   37     0      1.392    1.374    0.018     0.129     5.573
 C5 #5      H15 #15       37    5     0      1.087    1.084    0.003     0.004     5.306
 C6 #6      C7 #7         37   37     0      1.398    1.374    0.024     0.217     5.573
 C6 #6      H16 #16       37    5     0      1.088    1.084    0.004     0.005     5.306
 C7 #7      C8 #8         37   63     0      1.400    1.372    0.028     0.333     6.095
 C7 #7      H17 #17       37    5     0      1.085    1.084    0.001     0.000     5.306
 C8 #8      C9 #9         63   64     0      1.396    1.377    0.019     0.181     7.118
 C10 #10    O11 #11        3    7     0      1.227    1.222    0.005     0.026    12.950
 C10 #10    H18 #18        3    5     0      1.103    1.101    0.002     0.002     4.650

      TOTAL BOND STRAIN ENERGY =     1.8659


 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    63   39   63    0     110.247    109.599      0.648      0.011      1.152
 C2   N1 #1      H12   63   39   23    0     125.406    127.770     -2.364      0.069      0.551
 C8   N1 #1      H12   63   39   23    0     124.348    127.770     -3.422      0.145      0.551
 N1   C2 #2      C3    39   63   64    0     108.245    107.255      0.990      0.017      0.813
 N1   C2 #2      H13   39   63    5    0     120.325    121.127     -0.802      0.009      0.617
 C3   C2 #2      H13   64   63    5    0     131.430    131.721     -0.291      0.001      0.577
 C2   C3 #3      C9    63   64   64    0     106.930    108.239     -1.309      0.033      0.866
 C2   C3 #3      C10   63   64    3    1     124.613    124.890     -0.277      0.001      0.828
 C9   C3 #3      C10   64   64    3    1     128.457    128.286      0.171      0.000      0.774
 C5   C4 #4      C9    37   37   64    0     119.643    112.567      7.076      0.441      0.423
 C5   C4 #4      H14   37   37    5    0     120.078    120.571     -0.493      0.003      0.563
 C9   C4 #4      H14   64   37    5    0     120.280    121.446     -1.166      0.016      0.523
 C4   C5 #5      C6    37   37   37    0     120.606    119.977      0.629      0.006      0.669
 C4   C5 #5      H15   37   37    5    0     119.450    120.571     -1.121      0.016      0.563
 C6   C5 #5      H15   37   37    5    0     119.944    120.571     -0.627      0.005      0.563
 C5   C6 #6      C7    37   37   37    0     120.991    119.977      1.014      0.015      0.669
 C5   C6 #6      H16   37   37    5    0     119.522    120.571     -1.049      0.014      0.563
 C7   C6 #6      H16   37   37    5    0     119.487    120.571     -1.084      0.015      0.563
 C6   C7 #7      C8    37   37   63    0     117.648    111.243      6.405      0.411      0.478
 C6   C7 #7      H17   37   37    5    0     120.717    120.571      0.146      0.000      0.563
 C8   C7 #7      H17   63   37    5    0     121.635    121.238      0.397      0.002      0.702
 N1   C8 #8      C7    39   63   37    0     130.028    132.046     -2.018      0.092      1.011
 N1   C8 #8      C9    39   63   64    0     107.164    107.255     -0.091      0.000      0.813
 C7   C8 #8      C9    37   63   64    0     122.809    122.881     -0.072      0.000      0.679
 C3   C9 #9      C4    64   64   37    0     134.282    136.087     -1.805      0.062      0.854
 C3   C9 #9      C8    64   64   63    0     107.415    108.239     -0.824      0.013      0.866
 C4   C9 #9      C8    37   64   63    0     118.303    117.966      0.337      0.002      0.906
 C3   C10 #10    O11   64    3    7    1     124.453    124.133      0.320      0.002      1.071
 C3   C10 #10    H18   64    3    5    1     115.178    117.000     -1.822      0.042      0.566
 O11  C10 #10    H18    7    3    5    0     120.369    123.439     -3.070      0.141      0.670

     TOTAL ANGLE STRAIN ENERGY =     1.5833


 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    63   39   63    0     110.247      0.648      0.006      0.005      0.469
 C8   N1 #1      C2    63   39   63    0     110.247      0.648      0.011      0.008      0.469
 C2   N1 #1      H12   63   39   23    0     125.406     -2.364      0.006     -0.015      0.422
 H12  N1 #1      C2    23   39   63    0     125.406     -2.364     -0.001     -0.001     -0.131
 C8   N1 #1      H12   63   39   23    0     124.348     -3.422      0.011     -0.040      0.422
 H12  N1 #1      C8    23   39   63    0     124.348     -3.422     -0.001     -0.001     -0.131
 N1   C2 #2      C3    39   63   64    0     108.245      0.990      0.006      0.006      0.422
 C3   C2 #2      N1    64   63   39    0     108.245      0.990      0.006      0.006      0.409
 N1   C2 #2      H13   39   63    5    0     120.325     -0.802      0.006     -0.008      0.654
 H13  C2 #2      N1     5   63   39    0     120.325     -0.802      0.002      0.000      0.009
 C3   C2 #2      H13   64   63    5    0     131.430     -0.291      0.006     -0.002      0.370
 H13  C2 #2      C3     5   63   64    0     131.430     -0.291      0.002      0.000      0.055
 C2   C3 #3      C9    63   64   64    0     106.930     -1.309      0.006     -0.004      0.206
 C9   C3 #3      C2    64   64   63    0     106.930     -1.309      0.013     -0.001      0.030
 C2   C3 #3      C10   63   64    3    1     124.613     -0.277      0.006     -0.001      0.300
 C10  C3 #3      C2     3   64   63    1     124.613     -0.277      0.020     -0.004      0.300
 C9   C3 #3      C10   64   64    3    1     128.457      0.171      0.013      0.002      0.300
 C10  C3 #3      C9     3   64   64    1     128.457      0.171      0.020      0.003      0.300
 C5   C4 #4      C9    37   37   64    0     119.643      7.076      0.025     -0.104     -0.229
 C9   C4 #4      C5    64   37   37    0     119.643      7.076      0.032     -0.129     -0.229
 C5   C4 #4      H14   37   37    5    0     120.078     -0.493      0.025     -0.008      0.250
 H14  C4 #4      C5     5   37   37    0     120.078     -0.493      0.003     -0.001      0.279
 C9   C4 #4      H14   64   37    5    0     120.280     -1.166      0.032     -0.034      0.364
 H14  C4 #4      C9     5   37   64    0     120.280     -1.166      0.003     -0.002      0.167
 C4   C5 #5      C6    37   37   37    0     120.606      0.629      0.025     -0.017     -0.411
 C6   C5 #5      C4    37   37   37    0     120.606      0.629      0.018     -0.012     -0.411
 C4   C5 #5      H15   37   37    5    0     119.450     -1.121      0.025     -0.018      0.250
 H15  C5 #5      C4     5   37   37    0     119.450     -1.121      0.003     -0.003      0.279
 C6   C5 #5      H15   37   37    5    0     119.944     -0.627      0.018     -0.007      0.250
 H15  C5 #5      C6     5   37   37    0     119.944     -0.627      0.003     -0.001      0.279
 C5   C6 #6      C7    37   37   37    0     120.991      1.014      0.018     -0.019     -0.411
 C7   C6 #6      C5    37   37   37    0     120.991      1.014      0.024     -0.025     -0.411
 C5   C6 #6      H16   37   37    5    0     119.522     -1.049      0.018     -0.012      0.250
 H16  C6 #6      C5     5   37   37    0     119.522     -1.049      0.004     -0.003      0.279
 C7   C6 #6      H16   37   37    5    0     119.487     -1.084      0.024     -0.016      0.250
 H16  C6 #6      C7     5   37   37    0     119.487     -1.084      0.004     -0.003      0.279
 C6   C7 #7      C8    37   37   63    0     117.648      6.405      0.024     -0.066     -0.173
 C8   C7 #7      C6    63   37   37    0     117.648      6.405      0.028     -0.098     -0.215
 C6   C7 #7      H17   37   37    5    0     120.717      0.146      0.024      0.002      0.250
 H17  C7 #7      C6     5   37   37    0     120.717      0.146      0.001      0.000      0.279
 C8   C7 #7      H17   63   37    5    0     121.635      0.397      0.028      0.012      0.434
 H17  C7 #7      C8     5   37   63    0     121.635      0.397      0.001      0.000      0.216
 N1   C8 #8      C7    39   63   37    0     130.028     -2.018      0.011     -0.029      0.523
 C7   C8 #8      N1    37   63   39    0     130.028     -2.018      0.028     -0.026      0.178
 N1   C8 #8      C9    39   63   64    0     107.164     -0.091      0.011     -0.001      0.422
 C9   C8 #8      N1    64   63   39    0     107.164     -0.091      0.019     -0.002      0.409
 C7   C8 #8      C9    37   63   64    0     122.809     -0.072      0.028      0.000     -0.045
 C9   C8 #8      C7    64   63   37    0     122.809     -0.072      0.019     -0.002      0.497
 C3   C9 #9      C4    64   64   37    0     134.282     -1.805      0.013     -0.023      0.377
 C4   C9 #9      C3    37   64   64    0     134.282     -1.805      0.032     -0.040      0.277
 C3   C9 #9      C8    64   64   63    0     107.415     -0.824      0.013     -0.001      0.030
 C8   C9 #9      C3    63   64   64    0     107.415     -0.824      0.019     -0.008      0.206
 C4   C9 #9      C8    37   64   63    0     118.303      0.337      0.032      0.002      0.059
 C8   C9 #9      C4    63   64   37    0     118.303      0.337      0.019      0.005      0.299
 C3   C10 #10    O11   64    3    7    2     124.453      0.320      0.020      0.005      0.300
 O11  C10 #10    C3     7    3   64    2     124.453      0.320      0.005      0.001      0.300
 C3   C10 #10    H18   64    3    5    2     115.178     -1.822      0.020     -0.028      0.300
 H18  C10 #10    C3     5    3   64    2     115.178     -1.822      0.002     -0.001      0.100
 O11  C10 #10    H18    7    3    5    0     120.369     -3.070      0.005     -0.033      0.805
 H18  C10 #10    O11    5    3    7    0     120.369     -3.070      0.002     -0.001      0.032

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.7903


 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   H12 #12       63 39 63 23         0.000       0.000     -0.014
 C2   N1   H12  C8 #8         63 39 23 63         0.000       0.000     -0.014
 C8   N1   H12  C2 #2         63 39 23 63         0.000       0.000     -0.014
 N1   C2   C3   H13 #13       39 63 64  5         0.000       0.000      0.019
 N1   C2   H13  C3 #3         39 63  5 64         0.000       0.000      0.019
 C3   C2   H13  N1 #1         64 63  5 39         0.000       0.000      0.019
 C2   C3   C9   C10 #10       63 64 64  3         0.000       0.000      0.040
 C2   C3   C10  C9 #9         63 64  3 64         0.000       0.000      0.040
 C9   C3   C10  C2 #2         64 64  3 63         0.000       0.000      0.040
 C5   C4   C9   H14 #14       37 37 64  5         0.000       0.000      0.012
 C5   C4   H14  C9 #9         37 37  5 64         0.000       0.000      0.012
 C9   C4   H14  C5 #5         64 37  5 37         0.000       0.000      0.012
 C4   C5   C6   H15 #15       37 37 37  5         0.000       0.000      0.015
 C4   C5   H15  C6 #6         37 37  5 37         0.000       0.000      0.015
 C6   C5   H15  C4 #4         37 37  5 37         0.000       0.000      0.015
 C5   C6   C7   H16 #16       37 37 37  5         0.000       0.000      0.015
 C5   C6   H16  C7 #7         37 37  5 37         0.000       0.000      0.015
 C7   C6   H16  C5 #5         37 37  5 37         0.000       0.000      0.015
 C6   C7   C8   H17 #17       37 37 63  5         0.000       0.000      0.008
 C6   C7   H17  C8 #8         37 37  5 63         0.000       0.000      0.008
 C8   C7   H17  C6 #6         63 37  5 37         0.000       0.000      0.008
 N1   C8   C7   C9 #9         39 63 37 64         0.000       0.000      0.010
 N1   C8   C9   C7 #7         39 63 64 37         0.000       0.000      0.010
 C7   C8   C9   N1 #1         37 63 64 39         0.000       0.000      0.010
 C3   C9   C4   C8 #8         64 64 37 63         0.000       0.000     -0.011
 C3   C9   C8   C4 #4         64 64 63 37         0.000       0.000     -0.011
 C4   C9   C8   C3 #3         37 64 63 64         0.000       0.000     -0.011
 C3   C10  O11  H18 #18       64  3  7  5         0.000       0.000      0.113
 C3   C10  H18  O11 #11       64  3  5  7         0.000       0.000      0.113
 O11  C10  H18  C3 #3          7  3  5 64         0.000       0.000      0.113

     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
 ------------------------------------------------------------------------------------------------------
 N1   C2 #2      C3 #3      C9       39  63  64  64     0       0.001     0.000   0.000   7.000   0.000
 N1   C2 #2      C3 #3      C10      39  63  64   3     0    -179.998     0.000   0.000   7.000   0.000
 N1   C8 #8      C7 #7      C6       39  63  37  37     0    -179.998     0.000   0.000   7.000   0.000
 N1   C8 #8      C7 #7      H17      39  63  37   5     0       0.000     0.000   0.000   7.000   0.000
 N1   C8 #8      C9 #9      C3       39  63  64  64     0      -0.001     0.000   0.000   7.000   0.000
 N1   C8 #8      C9 #9      C4       39  63  64  37     0     179.997     0.000   0.000   7.000   0.000
 C2   N1 #1      C8 #8      C7       63  39  63  37     0    -179.999     0.000   0.000   4.000   0.000
 C2   N1 #1      C8 #8      C9       63  39  63  64     0       0.001     0.000   0.000   4.000   0.000
 C2   C3 #3      C9 #9      C4       63  64  64  37     0    -179.998     0.000   0.000   7.000   0.000
 C2   C3 #3      C9 #9      C8       63  64  64  63     0       0.000     0.000   0.000   7.000   0.000
 C2   C3 #3      C10 #10    O11      63  64   3   7     1     179.998     0.000   0.000   2.500   0.000
 C2   C3 #3      C10 #10    H18      63  64   3   5     1      -0.003     0.000   0.000   2.500   0.000
 C3   C2 #2      N1 #1      C8       64  63  39  63     0      -0.001     0.000   0.000   4.000   0.000
 C3   C2 #2      N1 #1      H12      64  63  39  23     0    -179.994     0.000   0.000   4.000   0.000
 C3   C9 #9      C4 #4      C5       64  64  37  37     0    -179.999     0.000   0.000   7.000   0.000
 C3   C9 #9      C4 #4      H14      64  64  37   5     0      -0.005     0.000   0.000   7.000   0.000
 C3   C9 #9      C8 #8      C7       64  64  63  37     0     180.000     0.000   0.000   7.000   0.000
 C4   C5 #5      C6 #6      C7       37  37  37  37     0       0.005     0.000   0.000   7.000   0.000
 C4   C5 #5      C6 #6      H16      37  37  37   5     0    -179.999     0.000   0.000   7.000   0.000
 C4   C9 #9      C3 #3      C10      37  64  64   3     0       0.001     0.000   0.000   7.000   0.000
 C4   C9 #9      C8 #8      C7       37  64  63  37     0      -0.002     0.000   0.000   7.000   0.000
 C5   C4 #4      C9 #9      C8       37  37  64  63     0       0.004     0.000   0.000   7.000   0.000
 C5   C6 #6      C7 #7      C8       37  37  37  63     0      -0.003     0.000   0.000   7.000   0.000
 C5   C6 #6      C7 #7      H17      37  37  37   5     0     179.999     0.000   0.000   7.000   0.000
 C6   C5 #5      C4 #4      C9       37  37  37  64     0      -0.005     0.000   0.000   7.000   0.000
 C6   C5 #5      C4 #4      H14      37  37  37   5     0    -179.999     0.000   0.000   7.000   0.000
 C6   C7 #7      C8 #8      C9       37  37  63  64     0       0.002     0.000   0.000   7.000   0.000
 C7   C6 #6      C5 #5      H15      37  37  37   5     0    -179.998     0.000   0.000   7.000   0.000
 C7   C8 #8      N1 #1      H12      37  63  39  23     0      -0.006     0.000   0.000   4.000   0.000
 C8   N1 #1      C2 #2      H13      63  39  63   5     0     179.998     0.000   0.000   4.000   0.000
 C8   C7 #7      C6 #6      H16      63  37  37   5     0    -179.999     0.000   0.000   7.000   0.000
 C8   C9 #9      C3 #3      C10      63  64  64   3     0     179.999     0.000   0.000   7.000   0.000
 C8   C9 #9      C4 #4      H14      63  64  37   5     0     179.998     0.000   0.000   7.000   0.000
 C9   C3 #3      C2 #2      H13      64  64  63   5     0    -179.998     0.000   0.000   7.000   0.000
 C9   C3 #3      C10 #10    O11      64  64   3   7     1       0.000     0.000   0.000   2.500   0.000
 C9   C3 #3      C10 #10    H18      64  64   3   5     1     179.999     0.000   0.000   2.500   0.000
 C9   C4 #4      C5 #5      H15      64  37  37   5     0     179.998     0.000   0.000   7.000   0.000
 C9   C8 #8      N1 #1      H12      64  63  39  23     0     179.995     0.000   0.000   4.000   0.000
 C9   C8 #8      C7 #7      H17      64  63  37   5     0     180.000     0.000   0.000   7.000   0.000
 C10  C3 #3      C2 #2      H13       3  64  63   5     0       0.003     0.000   0.000   7.000   0.000
 H12  N1 #1      C2 #2      H13      23  39  63   5     0       0.005     0.000   0.000   4.000   0.000
 H14  C4 #4      C5 #5      H15       5  37  37   5     0       0.004     0.000   0.000   7.000   0.000
 H15  C5 #5      C6 #6      H16       5  37  37   5     0      -0.003     0.000   0.000   7.000   0.000
 H16  C6 #6      C7 #7      H17       5  37  37   5     0       0.003     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
    28.392    13.608    28.146   -14.538    14.784     0.000

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C4 #4      N1 #1       3.555    0.048    0.394   -0.346   -0.344  4.095  0.069 
 C4 #4      C2 #2       3.659    0.035    0.364   -0.329    3.037  4.193  0.068 
 C5 #5      N1 #1       4.122   -0.069    0.063   -0.132   -0.396  4.095  0.069 
 C5 #5      C2 #2       4.619   -0.053    0.019   -0.072    3.218  4.193  0.068 
 C5 #5      C3 #3       3.827   -0.033    0.213   -0.246    0.829  4.193  0.068 
 C6 #6      N1 #1       3.722   -0.029    0.227   -0.257   -0.329  4.095  0.069 
 C6 #6      C2 #2       4.601   -0.053    0.020   -0.074    3.230  4.193  0.068 
 C6 #6      C3 #3       4.209   -0.068    0.065   -0.132    1.006  4.193  0.068 
 C7 #7      C2 #2       3.622    0.060    0.411   -0.352    3.068  4.193  0.068 
 C7 #7      C3 #3       3.625    0.058    0.408   -0.350    0.874  4.193  0.068 
 C7 #7      C4 #4       2.825    3.569    5.301   -1.732    1.949  4.193  0.068 
 C8 #8      C5 #5       2.765    4.389    6.372   -1.982    2.012  4.193  0.068 
 C9 #9      C6 #6       2.806    3.806    5.610   -1.805    0.000  4.193  0.068 
 C10 #10    N1 #1       3.630   -0.033    0.224   -0.256    1.339  3.984  0.070 
 C10 #10    C4 #4       3.321    0.311    0.832   -0.522   -6.604  4.095  0.067 
 C10 #10    C5 #5       4.698   -0.043    0.011   -0.054   -6.253  4.095  0.067 
 C10 #10    C8 #8       3.697   -0.021    0.240   -0.261   -6.006  4.095  0.067 
 O11 #11    C2 #2       3.636   -0.043    0.155   -0.198   11.617  3.916  0.061 
 O11 #11    C4 #4       3.231    0.200    0.625   -0.424    8.653  3.916  0.061 
 O11 #11    C8 #8       4.357   -0.045    0.015   -0.060    6.512  3.916  0.061 
 O11 #11    C9 #9       3.038    0.592    1.223   -0.631    0.000  3.916  0.061 
 H12 #12    C3 #3       3.206   -0.026    0.067   -0.092   -1.776  3.403  0.031 
 H12 #12    C7 #7       2.856    0.070    0.265   -0.196   -3.471  3.403  0.031 
 H12 #12    C9 #9       3.203   -0.026    0.067   -0.093    0.000  3.403  0.031 
 H13 #13    C8 #8       3.266    0.025    0.155   -0.130   -1.708  3.793  0.025 
 H13 #13    C9 #9       3.329    0.008    0.123   -0.115    0.000  3.793  0.025 
 H13 #13    C10 #10     2.949    0.126    0.339   -0.213    7.425  3.633  0.027 
 H13 #13    H12 #12     2.504   -0.004    0.082   -0.086    3.949  2.792  0.021 
 H14 #14    C3 #3       2.960    0.219    0.464   -0.246   -1.068  3.793  0.025 
 H14 #14    C6 #6       3.408   -0.005    0.093   -0.099   -1.620  3.793  0.025 
 H14 #14    C7 #7       3.912   -0.024    0.017   -0.040   -1.886  3.793  0.025 
 H14 #14    C8 #8       3.402   -0.005    0.095   -0.100   -1.641  3.793  0.025 
 H14 #14    C10 #10     3.166    0.016    0.150   -0.134    9.230  3.633  0.027 
 H14 #14    O11 #11     2.681    0.145    0.414   -0.268  -10.398  3.280  0.036 
 H15 #15    C7 #7       3.410   -0.006    0.093   -0.098   -1.620  3.793  0.025 
 H15 #15    C8 #8       3.852   -0.024    0.020   -0.044   -1.935  3.793  0.025 
 H15 #15    C9 #9       3.413   -0.006    0.092   -0.098    0.000  3.793  0.025 
 H15 #15    H14 #14     2.479    0.055    0.194   -0.140    2.216  2.970  0.022 
 H16 #16    C4 #4       3.406   -0.005    0.094   -0.099   -1.621  3.793  0.025 
 H16 #16    C8 #8       3.385   -0.002    0.101   -0.103   -1.649  3.793  0.025 
 H16 #16    C9 #9       3.894   -0.024    0.018   -0.041    0.000  3.793  0.025 
 H16 #16    H15 #15     2.471    0.059    0.202   -0.143    2.223  2.970  0.022 
 H17 #17    N1 #1       2.857    0.225    0.494   -0.270    0.427  3.633  0.028 
 H17 #17    C4 #4       3.910   -0.024    0.017   -0.040   -1.887  3.793  0.025 
 H17 #17    C5 #5       3.412   -0.006    0.092   -0.098   -1.618  3.793  0.025 
 H17 #17    C9 #9       3.439   -0.010    0.083   -0.093    0.000  3.793  0.025 
 H17 #17    H12 #12     2.807   -0.021    0.020   -0.041    4.707  2.792  0.021 
 H17 #17    H16 #16     2.488    0.050    0.187   -0.137    2.208  2.970  0.022 
 H18 #18    C2 #2       2.710    0.692    1.123   -0.431   -1.633  3.793  0.025 
 H18 #18    C9 #9       3.520   -0.017    0.063   -0.080    0.000  3.793  0.025 
 H18 #18    H13 #13     2.720   -0.012    0.065   -0.077    1.079  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


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

 New Subject Molecule:
                                                                       9832115511

 
 
 New Structure Name/Conformational Index: COMWUW

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

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 N1 #1        39    N11 #2        8    C2 #3        63    C3 #4        64
 C4 #5        37    C5 #6        37    C6 #7        37    C7 #8        37
 C8 #9        63    C9 #10       64    C10 #11       1    C12 #12       1
 C13 #13       1    H14 #14      23    H15 #15       5    H16 #16       5
 H17 #17       5    H18 #18       5    H19 #19       5    H20 #20       5
 H21 #21       5    H22 #22       5    H23 #23       5    H24 #24       5
 H25 #25       5    H26 #26       5    H27 #27       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 N1 #1       NPYL   N11 #2      NR     C2 #3       C5A    C3 #4       C5B 
 C4 #5       CB     C5 #6       CB     C6 #7       CB     C7 #8       CB  
 C8 #9       C5A    C9 #10      C5B    C10 #11     CR     C12 #12     CR  
 C13 #13     CR     H14 #14     HPYL   H15 #15     HC     H16 #16     HC  
 H17 #17     HC     H18 #18     HC     H19 #19     HC     H20 #20     HC  
 H21 #21     HC     H22 #22     HC     H23 #23     HC     H24 #24     HC  
 H25 #25     HC     H26 #26     HC     H27 #27     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 N1 #1      0.033    N11 #2    -0.810    C2 #3     -0.302    C3 #4     -0.181
 C4 #5     -0.150    C5 #6     -0.150    C6 #7     -0.150    C7 #8     -0.150
 C8 #9     -0.152    C9 #10     0.000    C10 #11    0.451    C12 #12    0.270
 C13 #13    0.270    H14 #14    0.270    H15 #15    0.150    H16 #16    0.150
 H17 #17    0.150    H18 #18    0.150    H19 #19    0.150    H20 #20    0.000
 H21 #21    0.000    H22 #22    0.000    H23 #23    0.000    H24 #24    0.000
 H25 #25    0.000    H26 #26    0.000    H27 #27    0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 N1 #1      0.000    N11 #2     0.000    C2 #3      0.000    C3 #4      0.000
 C4 #5      0.000    C5 #6      0.000    C6 #7      0.000    C7 #8      0.000
 C8 #9      0.000    C9 #10     0.000    C10 #11    0.000    C12 #12    0.000
 C13 #13    0.000    H14 #14    0.000    H15 #15    0.000    H16 #16    0.000
 H17 #17    0.000    H18 #18    0.000    H19 #19    0.000    H20 #20    0.000
 H21 #21    0.000    H22 #22    0.000    H23 #23    0.000    H24 #24    0.000
 H25 #25    0.000    H26 #26    0.000    H27 #27    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     23.74581
 
 Bond Stretching          2.29064
 Angle Bending            3.14792
 Out-of-Plane Bending     0.00423
 Stretch-Bend            -0.45771
 Bond Torsion
     Rotatable Bonds      0.00477
     Ring Bonds           0.02117
     Total Torsion        0.02593
 Nonbonded
     vdW Repulsion       44.86326
     vdW Attraction     -24.48020
     Net vdW             20.38305
 Electrostatic           -1.64824
 
     RMS gradient =  2.06E-02 Kcal/A
 OPTIMOL>  # anal
 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 #3         39   63     0      1.369    1.364    0.005     0.009     6.301
 N1 #1      C8 #9         39   63     0      1.375    1.364    0.011     0.049     6.301
 N1 #1      H14 #14       39   23     0      1.010    1.012   -0.002     0.002     7.112
 N11 #2     C10 #11        8    1     0      1.473    1.451    0.022     0.166     5.084
 N11 #2     C12 #12        8    1     0      1.463    1.451    0.012     0.052     5.084
 N11 #2     C13 #13        8    1     0      1.465    1.451    0.014     0.066     5.084
 C2 #3      C3 #4         63   64     0      1.384    1.377    0.007     0.024     7.118
 C2 #3      H15 #15       63    5     0      1.082    1.080    0.002     0.001     5.531
 C3 #4      C9 #10        64   64     0      1.435    1.418    0.017     0.082     4.313
 C3 #4      C10 #11       64    1     0      1.500    1.469    0.031     0.289     4.518
 C4 #5      C5 #6         37   37     0      1.399    1.374    0.025     0.247     5.573
 C4 #5      C9 #10        37   64     0      1.410    1.379    0.031     0.407     6.161
 C4 #5      H16 #16       37    5     0      1.086    1.084    0.002     0.002     5.306
 C5 #6      C6 #7         37   37     0      1.393    1.374    0.019     0.134     5.573
 C5 #6      H17 #17       37    5     0      1.087    1.084    0.003     0.003     5.306
 C6 #7      C7 #8         37   37     0      1.398    1.374    0.024     0.222     5.573
 C6 #7      H18 #18       37    5     0      1.087    1.084    0.003     0.005     5.306
 C7 #8      C8 #9         37   63     0      1.400    1.372    0.028     0.332     6.095
 C7 #8      H19 #19       37    5     0      1.085    1.084    0.001     0.000     5.306
 C8 #9      C9 #10        63   64     0      1.395    1.377    0.018     0.162     7.118
 C10 #11    H20 #20        1    5     0      1.098    1.093    0.005     0.009     4.766
 C10 #11    H21 #21        1    5     0      1.098    1.093    0.005     0.009     4.766
 C12 #12    H25 #25        1    5     0      1.096    1.093    0.003     0.003     4.766
 C12 #12    H26 #26        1    5     0      1.096    1.093    0.003     0.003     4.766
 C12 #12    H27 #27        1    5     0      1.096    1.093    0.003     0.003     4.766
 C13 #13    H22 #22        1    5     0      1.095    1.093    0.002     0.001     4.766
 C13 #13    H23 #23        1    5     0      1.096    1.093    0.003     0.004     4.766
 C13 #13    H24 #24        1    5     0      1.096    1.093    0.003     0.003     4.766

      TOTAL BOND STRAIN ENERGY =     2.2906


 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    63   39   63    0     110.341    109.599      0.742      0.014      1.152
 C2   N1 #1      H14   63   39   23    0     125.273    127.770     -2.497      0.077      0.551
 C8   N1 #1      H14   63   39   23    0     124.385    127.770     -3.385      0.142      0.551
 C10  N11 #2     C12    1    8    1    0     109.809    107.018      2.791      0.182      1.090
 C10  N11 #2     C13    1    8    1    0     111.770    107.018      4.752      0.522      1.090
 C12  N11 #2     C13    1    8    1    0     109.824    107.018      2.806      0.184      1.090
 N1   C2 #3      C3    39   63   64    0     108.422    107.255      1.167      0.024      0.813
 N1   C2 #3      H15   39   63    5    0     120.579    121.127     -0.548      0.004      0.617
 C3   C2 #3      H15   64   63    5    0     130.999    131.721     -0.722      0.007      0.577
 C2   C3 #4      C9    63   64   64    0     106.576    108.239     -1.663      0.053      0.866
 C2   C3 #4      C10   63   64    1    0     126.427    128.041     -1.614      0.045      0.776
 C9   C3 #4      C10   64   64    1    0     126.982    128.061     -1.079      0.020      0.766
 C5   C4 #5      C9    37   37   64    0     119.608    112.567      7.041      0.437      0.423
 C5   C4 #5      H16   37   37    5    0     120.303    120.571     -0.268      0.001      0.563
 C9   C4 #5      H16   64   37    5    0     120.085    121.446     -1.361      0.021      0.523
 C4   C5 #6      C6    37   37   37    0     120.589    119.977      0.612      0.005      0.669
 C4   C5 #6      H17   37   37    5    0     119.477    120.571     -1.094      0.015      0.563
 C6   C5 #6      H17   37   37    5    0     119.933    120.571     -0.638      0.005      0.563
 C5   C6 #7      C7    37   37   37    0     120.998    119.977      1.021      0.015      0.669
 C5   C6 #7      H18   37   37    5    0     119.546    120.571     -1.025      0.013      0.563
 C7   C6 #7      H18   37   37    5    0     119.455    120.571     -1.116      0.015      0.563
 C6   C7 #8      C8    37   37   63    0     117.620    111.243      6.377      0.407      0.478
 C6   C7 #8      H19   37   37    5    0     120.804    120.571      0.233      0.001      0.563
 C8   C7 #8      H19   63   37    5    0     121.576    121.238      0.338      0.002      0.702
 N1   C8 #9      C7    39   63   37    0     130.162    132.046     -1.884      0.080      1.011
 N1   C8 #9      C9    39   63   64    0     107.038    107.255     -0.217      0.001      0.813
 C7   C8 #9      C9    37   63   64    0     122.800    122.881     -0.081      0.000      0.679
 C3   C9 #10     C4    64   64   37    0     133.997    136.087     -2.090      0.083      0.854
 C3   C9 #10     C8    64   64   63    0     107.620    108.239     -0.619      0.007      0.866
 C4   C9 #10     C8    37   64   63    0     118.383    117.966      0.417      0.003      0.906
 N11  C10 #11    C3     8    1   64    0     111.237    108.127      3.110      0.240      1.156
 N11  C10 #11    H20    8    1    5    0     109.870    110.297     -0.427      0.003      0.653
 N11  C10 #11    H21    8    1    5    0     111.138    110.297      0.841      0.010      0.653
 C3   C10 #11    H20   64    1    5    0     107.138    110.457     -3.319      0.154      0.622
 C3   C10 #11    H21   64    1    5    0     110.542    110.457      0.085      0.000      0.622
 H20  C10 #11    H21    5    1    5    0     106.734    108.836     -2.102      0.051      0.516
 N11  C12 #12    H25    8    1    5    0     110.624    110.297      0.327      0.002      0.653
 N11  C12 #12    H26    8    1    5    0     110.634    110.297      0.337      0.002      0.653
 N11  C12 #12    H27    8    1    5    0     112.218    110.297      1.921      0.052      0.653
 H25  C12 #12    H26    5    1    5    0     106.423    108.836     -2.413      0.067      0.516
 H25  C12 #12    H27    5    1    5    0     108.355    108.836     -0.481      0.003      0.516
 H26  C12 #12    H27    5    1    5    0     108.378    108.836     -0.458      0.002      0.516
 N11  C13 #13    H22    8    1    5    0     111.537    110.297      1.240      0.022      0.653
 N11  C13 #13    H23    8    1    5    0     110.392    110.297      0.095      0.000      0.653
 N11  C13 #13    H24    8    1    5    0     112.166    110.297      1.869      0.049      0.653
 H22  C13 #13    H23    5    1    5    0     105.906    108.836     -2.930      0.099      0.516
 H22  C13 #13    H24    5    1    5    0     108.487    108.836     -0.349      0.001      0.516
 H23  C13 #13    H24    5    1    5    0     108.096    108.836     -0.740      0.006      0.516

     TOTAL ANGLE STRAIN ENERGY =     3.1479


 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    63   39   63    0     110.341      0.742      0.005      0.004      0.469
 C8   N1 #1      C2    63   39   63    0     110.341      0.742      0.011      0.009      0.469
 C2   N1 #1      H14   63   39   23    0     125.273     -2.497      0.005     -0.012      0.422
 H14  N1 #1      C2    23   39   63    0     125.273     -2.497     -0.002     -0.002     -0.131
 C8   N1 #1      H14   63   39   23    0     124.385     -3.385      0.011     -0.038      0.422
 H14  N1 #1      C8    23   39   63    0     124.385     -3.385     -0.002     -0.002     -0.131
 C10  N11 #2     C12    1    8    1    0     109.809      2.791      0.022      0.048      0.312
 C12  N11 #2     C10    1    8    1    0     109.809      2.791      0.012      0.026      0.312
 C10  N11 #2     C13    1    8    1    0     111.770      4.752      0.022      0.081      0.312
 C13  N11 #2     C10    1    8    1    0     111.770      4.752      0.014      0.051      0.312
 C12  N11 #2     C13    1    8    1    0     109.824      2.806      0.012      0.027      0.312
 C13  N11 #2     C12    1    8    1    0     109.824      2.806      0.014      0.030      0.312
 N1   C2 #3      C3    39   63   64    0     108.422      1.167      0.005      0.006      0.422
 C3   C2 #3      N1    64   63   39    0     108.422      1.167      0.007      0.008      0.409
 N1   C2 #3      H15   39   63    5    0     120.579     -0.548      0.005     -0.004      0.654
 H15  C2 #3      N1     5   63   39    0     120.579     -0.548      0.002      0.000      0.009
 C3   C2 #3      H15   64   63    5    0     130.999     -0.722      0.007     -0.005      0.370
 H15  C2 #3      C3     5   63   64    0     130.999     -0.722      0.002      0.000      0.055
 C2   C3 #4      C9    63   64   64    0     106.576     -1.663      0.007     -0.006      0.206
 C9   C3 #4      C2    64   64   63    0     106.576     -1.663      0.017     -0.002      0.030
 C2   C3 #4      C10   63   64    1    0     126.427     -1.614      0.007     -0.008      0.300
 C10  C3 #4      C2     1   64   63    0     126.427     -1.614      0.031     -0.037      0.300
 C9   C3 #4      C10   64   64    1    0     126.982     -1.079      0.017     -0.013      0.300
 C10  C3 #4      C9     1   64   64    0     126.982     -1.079      0.031     -0.025      0.300
 C5   C4 #5      C9    37   37   64    0     119.608      7.041      0.025     -0.103     -0.229
 C9   C4 #5      C5    64   37   37    0     119.608      7.041      0.031     -0.127     -0.229
 C5   C4 #5      H16   37   37    5    0     120.303     -0.268      0.025     -0.004      0.250
 H16  C4 #5      C5     5   37   37    0     120.303     -0.268      0.002      0.000      0.279
 C9   C4 #5      H16   64   37    5    0     120.085     -1.361      0.031     -0.039      0.364
 H16  C4 #5      C9     5   37   64    0     120.085     -1.361      0.002     -0.001      0.167
 C4   C5 #6      C6    37   37   37    0     120.589      0.612      0.025     -0.016     -0.411
 C6   C5 #6      C4    37   37   37    0     120.589      0.612      0.019     -0.012     -0.411
 C4   C5 #6      H17   37   37    5    0     119.477     -1.094      0.025     -0.017      0.250
 H17  C5 #6      C4     5   37   37    0     119.477     -1.094      0.003     -0.002      0.279
 C6   C5 #6      H17   37   37    5    0     119.933     -0.638      0.019     -0.007      0.250
 H17  C5 #6      C6     5   37   37    0     119.933     -0.638      0.003     -0.001      0.279
 C5   C6 #7      C7    37   37   37    0     120.998      1.021      0.019     -0.020     -0.411
 C7   C6 #7      C5    37   37   37    0     120.998      1.021      0.024     -0.025     -0.411
 C5   C6 #7      H18   37   37    5    0     119.546     -1.025      0.019     -0.012      0.250
 H18  C6 #7      C5     5   37   37    0     119.546     -1.025      0.003     -0.002      0.279
 C7   C6 #7      H18   37   37    5    0     119.455     -1.116      0.024     -0.017      0.250
 H18  C6 #7      C7     5   37   37    0     119.455     -1.116      0.003     -0.003      0.279
 C6   C7 #8      C8    37   37   63    0     117.620      6.377      0.024     -0.067     -0.173
 C8   C7 #8      C6    63   37   37    0     117.620      6.377      0.028     -0.098     -0.215
 C6   C7 #8      H19   37   37    5    0     120.804      0.233      0.024      0.004      0.250
 H19  C7 #8      C6     5   37   37    0     120.804      0.233      0.001      0.000      0.279
 C8   C7 #8      H19   63   37    5    0     121.576      0.338      0.028      0.010      0.434
 H19  C7 #8      C8     5   37   63    0     121.576      0.338      0.001      0.000      0.216
 N1   C8 #9      C7    39   63   37    0     130.162     -1.884      0.011     -0.026      0.523
 C7   C8 #9      N1    37   63   39    0     130.162     -1.884      0.028     -0.024      0.178
 N1   C8 #9      C9    39   63   64    0     107.038     -0.217      0.011     -0.002      0.422
 C9   C8 #9      N1    64   63   39    0     107.038     -0.217      0.018     -0.004      0.409
 C7   C8 #9      C9    37   63   64    0     122.800     -0.081      0.028      0.000     -0.045
 C9   C8 #9      C7    64   63   37    0     122.800     -0.081      0.018     -0.002      0.497
 C3   C9 #10     C4    64   64   37    0     133.997     -2.090      0.017     -0.033      0.377
 C4   C9 #10     C3    37   64   64    0     133.997     -2.090      0.031     -0.045      0.277
 C3   C9 #10     C8    64   64   63    0     107.620     -0.619      0.017     -0.001      0.030
 C8   C9 #10     C3    63   64   64    0     107.620     -0.619      0.018     -0.006      0.206
 C4   C9 #10     C8    37   64   63    0     118.383      0.417      0.031      0.002      0.059
 C8   C9 #10     C4    63   64   37    0     118.383      0.417      0.018      0.006      0.299
 N11  C10 #11    C3     8    1   64    0     111.237      3.110      0.022      0.051      0.300
 C3   C10 #11    N11   64    1    8    0     111.237      3.110      0.031      0.072      0.300
 N11  C10 #11    H20    8    1    5    0     109.870     -0.427      0.022     -0.008      0.358
 H20  C10 #11    N11    5    1    8    0     109.870     -0.427      0.005      0.000      0.027
 N11  C10 #11    H21    8    1    5    0     111.138      0.841      0.022      0.016      0.358
 H21  C10 #11    N11    5    1    8    0     111.138      0.841      0.005      0.000      0.027
 C3   C10 #11    H20   64    1    5    0     107.138     -3.319      0.031     -0.077      0.300
 H20  C10 #11    C3     5    1   64    0     107.138     -3.319      0.005     -0.004      0.100
 C3   C10 #11    H21   64    1    5    0     110.542      0.085      0.031      0.002      0.300
 H21  C10 #11    C3     5    1   64    0     110.542      0.085      0.005      0.000      0.100
 H20  C10 #11    H21    5    1    5    0     106.734     -2.102      0.005     -0.003      0.115
 H21  C10 #11    H20    5    1    5    0     106.734     -2.102      0.005     -0.003      0.115
 N11  C12 #12    H25    8    1    5    0     110.624      0.327      0.012      0.004      0.358
 H25  C12 #12    N11    5    1    8    0     110.624      0.327      0.003      0.000      0.027
 N11  C12 #12    H26    8    1    5    0     110.634      0.337      0.012      0.004      0.358
 H26  C12 #12    N11    5    1    8    0     110.634      0.337      0.003      0.000      0.027
 N11  C12 #12    H27    8    1    5    0     112.218      1.921      0.012      0.021      0.358
 H27  C12 #12    N11    5    1    8    0     112.218      1.921      0.003      0.000      0.027
 H25  C12 #12    H26    5    1    5    0     106.423     -2.413      0.003     -0.002      0.115
 H26  C12 #12    H25    5    1    5    0     106.423     -2.413      0.003     -0.002      0.115
 H25  C12 #12    H27    5    1    5    0     108.355     -0.481      0.003      0.000      0.115
 H27  C12 #12    H25    5    1    5    0     108.355     -0.481      0.003      0.000      0.115
 H26  C12 #12    H27    5    1    5    0     108.378     -0.458      0.003      0.000      0.115
 H27  C12 #12    H26    5    1    5    0     108.378     -0.458      0.003      0.000      0.115
 N11  C13 #13    H22    8    1    5    0     111.537      1.240      0.014      0.015      0.358
 H22  C13 #13    N11    5    1    8    0     111.537      1.240      0.002      0.000      0.027
 N11  C13 #13    H23    8    1    5    0     110.392      0.095      0.014      0.001      0.358
 H23  C13 #13    N11    5    1    8    0     110.392      0.095      0.003      0.000      0.027
 N11  C13 #13    H24    8    1    5    0     112.166      1.869      0.014      0.023      0.358
 H24  C13 #13    N11    5    1    8    0     112.166      1.869      0.003      0.000      0.027
 H22  C13 #13    H23    5    1    5    0     105.906     -2.930      0.002     -0.002      0.115
 H23  C13 #13    H22    5    1    5    0     105.906     -2.930      0.003     -0.003      0.115
 H22  C13 #13    H24    5    1    5    0     108.487     -0.349      0.002      0.000      0.115
 H24  C13 #13    H22    5    1    5    0     108.487     -0.349      0.003      0.000      0.115
 H23  C13 #13    H24    5    1    5    0     108.096     -0.740      0.003     -0.001      0.115
 H24  C13 #13    H23    5    1    5    0     108.096     -0.740      0.003     -0.001      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.4577


 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   H14 #14       63 39 63 23        -0.259       0.000     -0.014
 C2   N1   H14  C8 #9         63 39 23 63         0.298       0.000     -0.014
 C8   N1   H14  C2 #3         63 39 23 63        -0.295       0.000     -0.014
 C10  N11  C12  C13 #13        1  8  1  1        51.847       0.000      0.000
 C10  N11  C13  C12 #12        1  8  1  1       -52.811       0.000      0.000
 C12  N11  C13  C10 #11        1  8  1  1        51.854       0.000      0.000
 N1   C2   C3   H15 #15       39 63 64  5         0.000       0.000      0.019
 N1   C2   H15  C3 #4         39 63  5 64         0.000       0.000      0.019
 C3   C2   H15  N1 #1         64 63  5 39        -0.061       0.000      0.019
 C2   C3   C9   C10 #11       63 64 64  1         1.077       0.001      0.040
 C2   C3   C10  C9 #10        63 64  1 64        -1.283       0.001      0.040
 C9   C3   C10  C2 #3         64 64  1 63         1.292       0.001      0.040
 C5   C4   C9   H16 #16       37 37 64  5         0.589       0.000      0.012
 C5   C4   H16  C9 #10        37 37  5 64        -0.593       0.000      0.012
 C9   C4   H16  C5 #6         64 37  5 37         0.592       0.000      0.012
 C4   C5   C6   H17 #17       37 37 37  5        -0.228       0.000      0.015
 C4   C5   H17  C6 #7         37 37  5 37         0.225       0.000      0.015
 C6   C5   H17  C4 #5         37 37  5 37        -0.226       0.000      0.015
 C5   C6   C7   H18 #18       37 37 37  5        -0.203       0.000      0.015
 C5   C6   H18  C7 #8         37 37  5 37         0.200       0.000      0.015
 C7   C6   H18  C5 #6         37 37  5 37        -0.200       0.000      0.015
 C6   C7   C8   H19 #19       37 37 63  5        -0.098       0.000      0.008
 C6   C7   H19  C8 #9         37 37  5 63         0.101       0.000      0.008
 C8   C7   H19  C6 #7         63 37  5 37        -0.102       0.000      0.008
 N1   C8   C7   C9 #10        39 63 37 64        -0.107       0.000      0.010
 N1   C8   C9   C7 #8         39 63 64 37         0.086       0.000      0.010
 C7   C8   C9   N1 #1         37 63 64 39        -0.097       0.000      0.010
 C3   C9   C4   C8 #9         64 64 37 63         0.000       0.000     -0.011
 C3   C9   C8   C4 #5         64 64 63 37         0.000       0.000     -0.011
 C4   C9   C8   C3 #4         37 64 63 64         0.000       0.000     -0.011

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0042


 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 #3      C3 #4      C9       39  63  64  64     0      -0.306     0.000   0.000   7.000   0.000
 N1   C2 #3      C3 #4      C10      39  63  64   1     0    -178.967     0.002   0.000   7.000   0.000
 N1   C8 #9      C7 #8      C6       39  63  37  37     0     179.783     0.000   0.000   7.000   0.000
 N1   C8 #9      C7 #8      H19      39  63  37   5     0      -0.102     0.000   0.000   7.000   0.000
 N1   C8 #9      C9 #10     C3       39  63  64  64     0       0.317     0.000   0.000   7.000   0.000
 N1   C8 #9      C9 #10     C4       39  63  64  37     0    -179.643     0.000   0.000   7.000   0.000
 N11  C10 #11    C3 #4      C2        8   1  64  63     0    -114.729     0.000   0.000   0.000   0.000
 N11  C10 #11    C3 #4      C9        8   1  64  64     0      66.877     0.000   0.000   0.000   0.000
 C2   N1 #1      C8 #9      C7       63  39  63  37     0     179.592     0.000   0.000   4.000   0.000
 C2   N1 #1      C8 #9      C9       63  39  63  64     0      -0.520     0.000   0.000   4.000   0.000
 C2   C3 #4      C9 #10     C4       63  64  64  37     0     179.941     0.000   0.000   7.000   0.000
 C2   C3 #4      C9 #10     C8       63  64  64  63     0      -0.009     0.000   0.000   7.000   0.000
 C2   C3 #4      C10 #11    H20      63  64   1   5     0     125.176     0.000   0.000   0.000   0.000
 C2   C3 #4      C10 #11    H21      63  64   1   5     0       9.243     0.000   0.000   0.000   0.000
 C3   C2 #3      N1 #1      C8       64  63  39  63     0       0.522     0.000   0.000   4.000   0.000
 C3   C2 #3      N1 #1      H14      64  63  39  23     0    -179.796     0.000   0.000   4.000   0.000
 C3   C9 #10     C4 #5      C5       64  64  37  37     0     179.832     0.000   0.000   7.000   0.000
 C3   C9 #10     C4 #5      H16      64  64  37   5     0      -0.849     0.002   0.000   7.000   0.000
 C3   C9 #10     C8 #9      C7       64  64  63  37     0    -179.785     0.000   0.000   7.000   0.000
 C3   C10 #11    N11 #2     C12      64   1   8   1     0    -169.047     0.029   0.000  -0.300   0.500
 C3   C10 #11    N11 #2     C13      64   1   8   1     0      68.813    -0.235   0.000  -0.300   0.500
 C4   C5 #6      C6 #7      C7       37  37  37  37     0       0.138     0.000   0.000   7.000   0.000
 C4   C5 #6      C6 #7      H18      37  37  37   5     0     179.905     0.000   0.000   7.000   0.000
 C4   C9 #10     C3 #4      C10      37  64  64   1     0      -1.407     0.004   0.000   7.000   0.000
 C4   C9 #10     C8 #9      C7       37  64  63  37     0       0.256     0.000   0.000   7.000   0.000
 C5   C4 #5      C9 #10     C8       37  37  64  63     0      -0.222     0.000   0.000   7.000   0.000
 C5   C6 #7      C7 #8      C8       37  37  37  63     0      -0.110     0.000   0.000   7.000   0.000
 C5   C6 #7      C7 #8      H19      37  37  37   5     0     179.776     0.000   0.000   7.000   0.000
 C6   C5 #6      C4 #5      C9       37  37  37  64     0       0.033     0.000   0.000   7.000   0.000
 C6   C5 #6      C4 #5      H16      37  37  37   5     0    -179.285     0.001   0.000   7.000   0.000
 C6   C7 #8      C8 #9      C9       37  37  63  64     0      -0.090     0.000   0.000   7.000   0.000
 C7   C6 #7      C5 #6      H17      37  37  37   5     0    -179.599     0.000   0.000   7.000   0.000
 C7   C8 #9      N1 #1      H14      37  63  39  23     0      -0.094     0.000   0.000   4.000   0.000
 C8   N1 #1      C2 #3      H15      63  39  63   5     0    -179.534     0.000   0.000   4.000   0.000
 C8   C7 #8      C6 #7      H18      63  37  37   5     0    -179.877     0.000   0.000   7.000   0.000
 C8   C9 #10     C3 #4      C10      63  64  64   1     0     178.643     0.004   0.000   7.000   0.000
 C8   C9 #10     C4 #5      H16      63  64  37   5     0     179.097     0.002   0.000   7.000   0.000
 C9   C3 #4      C2 #3      H15      64  64  63   5     0     179.758     0.000   0.000   7.000   0.000
 C9   C3 #4      C10 #11    H20      64  64   1   5     0     -53.218     0.000   0.000   0.000   0.000
 C9   C3 #4      C10 #11    H21      64  64   1   5     0    -169.151     0.000   0.000   0.000   0.000
 C9   C4 #5      C5 #6      H17      64  37  37   5     0     179.771     0.000   0.000   7.000   0.000
 C9   C8 #9      N1 #1      H14      64  63  39  23     0     179.794     0.000   0.000   4.000   0.000
 C9   C8 #9      C7 #8      H19      64  63  37   5     0    -179.975     0.000   0.000   7.000   0.000
 C10  N11 #2     C12 #12    H25       1   8   1   5     0     177.647     0.002   0.393  -0.385   0.562
 C10  N11 #2     C12 #12    H26       1   8   1   5     0      59.969     0.006   0.393  -0.385   0.562
 C10  N11 #2     C12 #12    H27       1   8   1   5     0     -61.210    -0.004   0.393  -0.385   0.562
 C10  N11 #2     C13 #13    H22       1   8   1   5     0     -63.721    -0.021   0.393  -0.385   0.562
 C10  N11 #2     C13 #13    H23       1   8   1   5     0     178.824     0.000   0.393  -0.385   0.562
 C10  N11 #2     C13 #13    H24       1   8   1   5     0      58.209     0.023   0.393  -0.385   0.562
 C10  C3 #4      C2 #3      H15       1  64  63   5     0       1.097     0.003   0.000   7.000   0.000
 C12  N11 #2     C10 #11    H20       1   8   1   5     0     -50.583     0.125   0.393  -0.385   0.562
 C12  N11 #2     C10 #11    H21       1   8   1   5     0      67.320    -0.035   0.393  -0.385   0.562
 C12  N11 #2     C13 #13    H22       1   8   1   5     0     174.147     0.010   0.393  -0.385   0.562
 C12  N11 #2     C13 #13    H23       1   8   1   5     0      56.693     0.040   0.393  -0.385   0.562
 C12  N11 #2     C13 #13    H24       1   8   1   5     0     -63.923    -0.022   0.393  -0.385   0.562
 C13  N11 #2     C10 #11    H20       1   8   1   5     0    -172.723     0.016   0.393  -0.385   0.562
 C13  N11 #2     C10 #11    H21       1   8   1   5     0     -54.820     0.063   0.393  -0.385   0.562
 C13  N11 #2     C12 #12    H25       1   8   1   5     0     -59.062     0.015   0.393  -0.385   0.562
 C13  N11 #2     C12 #12    H26       1   8   1   5     0    -176.740     0.003   0.393  -0.385   0.562
 C13  N11 #2     C12 #12    H27       1   8   1   5     0      62.081    -0.010   0.393  -0.385   0.562
 H14  N1 #1      C2 #3      H15      23  39  63   5     0       0.148     0.000   0.000   4.000   0.000
 H16  C4 #5      C5 #6      H17       5  37  37   5     0       0.453     0.000   0.000   7.000   0.000
 H17  C5 #6      C6 #7      H18       5  37  37   5     0       0.168     0.000   0.000   7.000   0.000
 H18  C6 #7      C7 #8      H19       5  37  37   5     0       0.009     0.000   0.000   7.000   0.000

   TOTAL TORSION STRAIN ENERGY =     0.0259


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

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    18.740    20.383    44.863   -24.480    -1.648     0.005

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 N11 #2     N1 #1       4.526   -0.050    0.015   -0.065   -1.951  4.006  0.072 
 C2 #3      N11 #2      3.543    0.069    0.436   -0.367   16.933  4.115  0.069 
 C4 #5      N1 #1       3.552    0.050    0.397   -0.348   -0.344  4.095  0.069 
 C4 #5      N11 #2      3.562    0.055    0.410   -0.354   11.171  4.115  0.069 
 C4 #5      C2 #3       3.657    0.037    0.368   -0.331    3.040  4.193  0.068 
 C5 #6      N1 #1       4.121   -0.069    0.064   -0.132   -0.397  4.095  0.069 
 C5 #6      C2 #3       4.617   -0.053    0.019   -0.072    3.219  4.193  0.068 
 C5 #6      C3 #4       3.828   -0.034    0.212   -0.246    1.744  4.193  0.068 
 C6 #7      N1 #1       3.722   -0.030    0.227   -0.257   -0.329  4.095  0.069 
 C6 #7      C2 #3       4.600   -0.053    0.020   -0.074    3.231  4.193  0.068 
 C6 #7      C3 #4       4.212   -0.068    0.064   -0.132    2.115  4.193  0.068 
 C7 #8      C2 #3       3.622    0.060    0.411   -0.352    3.068  4.193  0.068 
 C7 #8      C3 #4       3.629    0.055    0.402   -0.347    1.838  4.193  0.068 
 C7 #8      C4 #5       2.825    3.566    5.297   -1.731    1.949  4.193  0.068 
 C8 #9      N11 #2      4.409   -0.060    0.028   -0.088    9.145  4.115  0.069 
 C8 #9      C5 #6       2.765    4.390    6.373   -1.982    2.012  4.193  0.068 
 C9 #10     N11 #2      3.217    0.598    1.281   -0.683    0.000  4.115  0.069 
 C9 #10     C6 #7       2.805    3.822    5.631   -1.810    0.000  4.193  0.068 
 C10 #11    N1 #1       3.688   -0.051    0.172   -0.223    0.998  3.961  0.070 
 C10 #11    C4 #5       3.322    0.281    0.783   -0.502   -4.997  4.075  0.067 
 C10 #11    C5 #6       4.702   -0.042    0.010   -0.052   -4.727  4.075  0.067 
 C10 #11    C8 #9       3.742   -0.038    0.194   -0.232   -4.491  4.075  0.067 
 C12 #12    C3 #4       3.733   -0.036    0.199   -0.236   -3.217  4.075  0.067 
 C12 #12    C4 #5       4.614   -0.046    0.013   -0.059   -2.883  4.075  0.067 
 C12 #12    C9 #10      4.497   -0.051    0.018   -0.070    0.000  4.075  0.067 
 C13 #13    C2 #3       3.627   -0.001    0.283   -0.284   -7.353  4.075  0.067 
 C13 #13    C3 #4       2.997    1.332    2.304   -0.972   -3.995  4.075  0.067 
 C13 #13    C4 #5       4.451   -0.053    0.021   -0.075   -2.988  4.075  0.067 
 C13 #13    C9 #10      3.862   -0.058    0.131   -0.189    0.000  4.075  0.067 
 H14 #14    C3 #4       3.206   -0.026    0.067   -0.092   -3.738  3.403  0.031 
 H14 #14    C7 #8       2.858    0.068    0.263   -0.195   -3.469  3.403  0.031 
 H14 #14    C9 #10      3.200   -0.025    0.068   -0.094    0.000  3.403  0.031 
 H15 #15    C8 #9       3.267    0.024    0.154   -0.130   -1.708  3.793  0.025 
 H15 #15    C9 #10      3.326    0.009    0.125   -0.116    0.000  3.793  0.025 
 H15 #15    C10 #11     3.010    0.068    0.248   -0.180    5.507  3.599  0.028 
 H15 #15    C13 #13     3.843   -0.025    0.012   -0.037    3.455  3.599  0.028 
 H15 #15    H14 #14     2.504   -0.004    0.082   -0.086    3.949  2.792  0.021 
 H16 #16    N11 #2      3.148    0.031    0.181   -0.150  -12.617  3.667  0.028 
 H16 #16    C3 #4       2.953    0.227    0.476   -0.249   -2.252  3.793  0.025 
 H16 #16    C6 #7       3.409   -0.006    0.093   -0.099   -1.620  3.793  0.025 
 H16 #16    C7 #8       3.911   -0.024    0.017   -0.040   -1.886  3.793  0.025 
 H16 #16    C8 #9       3.399   -0.004    0.096   -0.101   -1.642  3.793  0.025 
 H16 #16    C10 #11     3.139    0.015    0.152   -0.137    7.044  3.599  0.028 
 H17 #17    C7 #8       3.410   -0.006    0.093   -0.098   -1.619  3.793  0.025 
 H17 #17    C8 #9       3.852   -0.024    0.020   -0.044   -1.935  3.793  0.025 
 H17 #17    C9 #10      3.412   -0.006    0.092   -0.098    0.000  3.793  0.025 
 H17 #17    H16 #16     2.482    0.053    0.191   -0.138    2.213  2.970  0.022 
 H18 #18    C4 #5       3.406   -0.005    0.094   -0.099   -1.621  3.793  0.025 
 H18 #18    C8 #9       3.384   -0.002    0.101   -0.103   -1.649  3.793  0.025 
 H18 #18    C9 #10      3.892   -0.024    0.018   -0.041    0.000  3.793  0.025 
 H18 #18    H17 #17     2.471    0.059    0.201   -0.143    2.223  2.970  0.022 
 H19 #19    N1 #1       2.858    0.223    0.493   -0.269    0.427  3.633  0.028 
 H19 #19    C4 #5       3.910   -0.024    0.017   -0.040   -1.887  3.793  0.025 
 H19 #19    C5 #6       3.413   -0.006    0.092   -0.098   -1.618  3.793  0.025 
 H19 #19    C9 #10      3.438   -0.009    0.084   -0.093    0.000  3.793  0.025 
 H19 #19    H14 #14     2.810   -0.021    0.019   -0.041    4.703  2.792  0.021 
 H19 #19    H18 #18     2.488    0.050    0.186   -0.136    2.208  2.970  0.022 
 H20 #20    C2 #3       3.269    0.024    0.153   -0.129    0.000  3.793  0.025 
 H20 #20    C4 #5       3.237    0.034    0.172   -0.138    0.000  3.793  0.025 
 H20 #20    C9 #10      2.862    0.353    0.658   -0.304    0.000  3.793  0.025 
 H20 #20    C12 #12     2.577    0.771    1.258   -0.486    0.000  3.599  0.028 
 H20 #20    C13 #13     3.378   -0.023    0.062   -0.085    0.000  3.599  0.028 
 H20 #20    H16 #16     2.867   -0.021    0.034   -0.054    0.000  2.970  0.022 
 H21 #21    C2 #3       2.714    0.682    1.110   -0.428    0.000  3.793  0.025 
 H21 #21    C9 #10      3.498   -0.015    0.068   -0.083    0.000  3.793  0.025 
 H21 #21    C12 #12     2.729    0.377    0.714   -0.337    0.000  3.599  0.028 
 H21 #21    C13 #13     2.667    0.511    0.902   -0.391    0.000  3.599  0.028 
 H21 #21    H15 #15     2.734   -0.013    0.061   -0.074    0.000  2.970  0.022 
 H22 #22    N1 #1       3.856   -0.025    0.013   -0.038    0.000  3.633  0.028 
 H22 #22    C2 #3       3.086    0.108    0.295   -0.188    0.000  3.793  0.025 
 H22 #22    C3 #4       2.710    0.694    1.126   -0.432    0.000  3.793  0.025 
 H22 #22    C8 #9       4.050   -0.021    0.011   -0.032    0.000  3.793  0.025 
 H22 #22    C9 #10      3.417   -0.007    0.090   -0.097    0.000  3.793  0.025 
 H22 #22    C10 #11     2.738    0.361    0.691   -0.330    0.000  3.599  0.028 
 H22 #22    C12 #12     3.362   -0.021    0.066   -0.088    0.000  3.599  0.028 
 H22 #22    H21 #21     3.061   -0.021    0.015   -0.035    0.000  2.970  0.022 
 H23 #23    C3 #4       3.975   -0.023    0.013   -0.036    0.000  3.793  0.025 
 H23 #23    C10 #11     3.386   -0.023    0.061   -0.084    0.000  3.599  0.028 
 H23 #23    C12 #12     2.624    0.624    1.057   -0.433    0.000  3.599  0.028 
 H24 #24    C2 #3       3.785   -0.025    0.025   -0.050    0.000  3.793  0.025 
 H24 #24    C3 #4       3.416   -0.007    0.091   -0.097    0.000  3.793  0.025 
 H24 #24    C10 #11     2.705    0.425    0.782   -0.357    0.000  3.599  0.028 
 H24 #24    C12 #12     2.708    0.418    0.773   -0.354    0.000  3.599  0.028 
 H24 #24    H21 #21     2.472    0.059    0.201   -0.142    0.000  2.970  0.022 
 H25 #25    C10 #11     3.365   -0.022    0.065   -0.087    0.000  3.599  0.028 
 H25 #25    C13 #13     2.646    0.564    0.975   -0.411    0.000  3.599  0.028 
 H25 #25    H23 #23     2.397    0.110    0.283   -0.174    0.000  2.970  0.022 
 H25 #25    H24 #24     3.068   -0.021    0.014   -0.035    0.000  2.970  0.022 
 H26 #26    C3 #4       3.981   -0.023    0.013   -0.036    0.000  3.793  0.025 
 H26 #26    C10 #11     2.658    0.533    0.932   -0.399    0.000  3.599  0.028 
 H26 #26    C13 #13     3.358   -0.021    0.067   -0.088    0.000  3.599  0.028 
 H26 #26    H20 #20     2.356    0.148    0.342   -0.194    0.000  2.970  0.022 
 H26 #26    H21 #21     3.117   -0.020    0.012   -0.031    0.000  2.970  0.022 
 H27 #27    C10 #11     2.691    0.454    0.822   -0.368    0.000  3.599  0.028 
 H27 #27    C13 #13     2.694    0.449    0.815   -0.366    0.000  3.599  0.028 
 H27 #27    H20 #20     2.927   -0.021    0.026   -0.047    0.000  2.970  0.022 
 H27 #27    H21 #21     2.559    0.021    0.135   -0.114    0.000  2.970  0.022 
 H27 #27    H23 #23     3.014   -0.021    0.018   -0.039    0.000  2.970  0.022 
 H27 #27    H24 #24     2.544    0.026    0.144   -0.118    0.000  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


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

 New Subject Molecule:
                                                                       9832115511

 
 
 New Structure Name/Conformational Index: CONBAI

 RING  1 HAS   3 SUBRINGS
  SUBRING           2 IS A 4-MEMBERED RING
      PI PAIR ON SP2-N           1
      PI PAIR ON SP2-N           5
 SUBRING  1 has  4 PI electrons
      PI PAIR ON SP2-N          12
      PI PAIR ON SP2-N          16
 SUBRING  3 has  4 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>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 N1 #1        10    C1 #2         1    C2 #3         3    O2 #4         7
 N3 #5        10    C3 #6         1    C4 #7         3    O4 #8         7
 C5 #9        20    F5 #10       11    C6 #11       20    N1_ #12      10
 C1_ #13       1    C2_ #14       3    O2_ #15       7    N3_ #16      10
 C3_ #17       1    C4_ #18       3    O4_ #19       7    C5_ #20      20
 F5_ #21      11    C6_ #22      20    H11 #23       5    H12 #24       5
 H13 #25       5    H31 #26       5    H32 #27       5    H33 #28       5
 H6 #29        5    H14 #30       5    H15 #31       5    H16 #32       5
 H34 #33       5    H35 #34       5    H36 #35       5    H6_ #36       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 N1 #1       NC=O   C1 #2       CR     C2 #3       CONN   O2 #4       O=CN
 N3 #5       NC=O   C3 #6       CR     C4 #7       C=ON   O4 #8       O=CN
 C5 #9       CR4R   F5 #10      F      C6 #11      CR4R   N1_ #12     NC=O
 C1_ #13     CR     C2_ #14     CONN   O2_ #15     O=CN   N3_ #16     NC=O
 C3_ #17     CR     C4_ #18     C=ON   O4_ #19     O=CN   C5_ #20     CR4R
 F5_ #21     F      C6_ #22     CR4R   H11 #23     HC     H12 #24     HC  
 H13 #25     HC     H31 #26     HC     H32 #27     HC     H33 #28     HC  
 H6 #29      HC     H14 #30     HC     H15 #31     HC     H16 #32     HC  
 H34 #33     HC     H35 #34     HC     H36 #35     HC     H6_ #36     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 N1 #1     -0.585    C1 #2      0.300    C2 #3      0.690    O2 #4     -0.570
 N3 #5     -0.420    C3 #6      0.300    C4 #7      0.577    O4 #8     -0.570
 C5 #9      0.351    F5 #10    -0.298    C6 #11     0.225    N1_ #12   -0.585
 C1_ #13    0.300    C2_ #14    0.690    O2_ #15   -0.570    N3_ #16   -0.420
 C3_ #17    0.300    C4_ #18    0.577    O4_ #19   -0.570    C5_ #20    0.351
 F5_ #21   -0.298    C6_ #22    0.225    H11 #23    0.000    H12 #24    0.000
 H13 #25    0.000    H31 #26    0.000    H32 #27    0.000    H33 #28    0.000
 H6 #29     0.000    H14 #30    0.000    H15 #31    0.000    H16 #32    0.000
 H34 #33    0.000    H35 #34    0.000    H36 #35    0.000    H6_ #36    0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 N1 #1      0.000    C1 #2      0.000    C2 #3      0.000    O2 #4      0.000
 N3 #5      0.000    C3 #6      0.000    C4 #7      0.000    O4 #8      0.000
 C5 #9      0.000    F5 #10     0.000    C6 #11     0.000    N1_ #12    0.000
 C1_ #13    0.000    C2_ #14    0.000    O2_ #15    0.000    N3_ #16    0.000
 C3_ #17    0.000    C4_ #18    0.000    O4_ #19    0.000    C5_ #20    0.000
 F5_ #21    0.000    C6_ #22    0.000    H11 #23    0.000    H12 #24    0.000
 H13 #25    0.000    H31 #26    0.000    H32 #27    0.000    H33 #28    0.000
 H6 #29     0.000    H14 #30    0.000    H15 #31    0.000    H16 #32    0.000
 H34 #33    0.000    H35 #34    0.000    H36 #35    0.000    H6_ #36    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)   -127.16493
 
 Bond Stretching          4.01726
 Angle Bending           13.67122
 Out-of-Plane Bending    -0.31984
 Stretch-Bend            -2.49626
 Bond Torsion
     Rotatable Bonds     -5.19629
     Ring Bonds           1.96301
     Total Torsion       -3.23327
 Nonbonded
     vdW Repulsion       80.98541
     vdW Attraction     -50.02431
     Net vdW             30.96110
 Electrostatic         -169.76514
 
     RMS gradient =  2.30E-02 Kcal/A
 OPTIMOL>  # anal
 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    1     0      1.459    1.436    0.023     0.163     4.664
 N1 #1      C2 #3         10    3     0      1.390    1.369    0.021     0.181     5.829
 N1 #1      C6 #11        10   20     0      1.479    1.456    0.023     0.151     4.240
 C1 #2      H11 #23        1    5     0      1.094    1.093    0.001     0.000     4.766
 C1 #2      H12 #24        1    5     0      1.095    1.093    0.002     0.001     4.766
 C1 #2      H13 #25        1    5     0      1.093    1.093    0.000     0.000     4.766
 C2 #3      O2 #4          3    7     0      1.231    1.222    0.009     0.081    12.950
 C2 #3      N3 #5          3   10     0      1.393    1.369    0.024     0.228     5.829
 N3 #5      C3 #6         10    1     0      1.455    1.436    0.019     0.115     4.664
 N3 #5      C4 #7         10    3     0      1.404    1.369    0.035     0.484     5.829
 C3 #6      H31 #26        1    5     0      1.095    1.093    0.002     0.001     4.766
 C3 #6      H32 #27        1    5     0      1.094    1.093    0.001     0.000     4.766
 C3 #6      H33 #28        1    5     0      1.095    1.093    0.002     0.001     4.766
 C4 #7      O4 #8          3    7     0      1.239    1.222    0.017     0.257    12.950
 C4 #7      C5 #9          3   20     0      1.543    1.530    0.013     0.041     3.298
 C5 #9      F5 #10        20   11     0      1.363    1.348    0.015     0.104     6.339
 C5 #9      C6 #11        20   20     0      1.539    1.526    0.013     0.044     3.663
 C5 #9      C5_ #20       20   20     0      1.566    1.526    0.040     0.389     3.663
 C6 #11     C6_ #22       20   20     0      1.551    1.526    0.025     0.161     3.663
 C6 #11     H6 #29        20    5     0      1.097    1.093    0.004     0.007     4.852
 N1_ #12    C1_ #13       10    1     0      1.457    1.436    0.021     0.136     4.664
 N1_ #12    C2_ #14       10    3     0      1.388    1.369    0.019     0.143     5.829
 N1_ #12    C6_ #22       10   20     0      1.473    1.456    0.017     0.087     4.240
 C1_ #13    H14 #30        1    5     0      1.094    1.093    0.001     0.000     4.766
 C1_ #13    H15 #31        1    5     0      1.094    1.093    0.001     0.000     4.766
 C1_ #13    H16 #32        1    5     0      1.094    1.093    0.001     0.000     4.766
 C2_ #14    O2_ #15        3    7     0      1.231    1.222    0.009     0.079    12.950
 C2_ #14    N3_ #16        3   10     0      1.393    1.369    0.024     0.225     5.829
 N3_ #16    C3_ #17       10    1     0      1.454    1.436    0.018     0.103     4.664
 N3_ #16    C4_ #18       10    3     0      1.401    1.369    0.032     0.413     5.829
 C3_ #17    H34 #33        1    5     0      1.094    1.093    0.001     0.000     4.766
 C3_ #17    H35 #34        1    5     0      1.095    1.093    0.002     0.001     4.766
 C3_ #17    H36 #35        1    5     0      1.094    1.093    0.001     0.001     4.766
 C4_ #18    O4_ #19        3    7     0      1.239    1.222    0.017     0.253    12.950
 C4_ #18    C5_ #20        3   20     0      1.549    1.530    0.019     0.080     3.298
 C5_ #20    F5_ #21       20   11     0      1.360    1.348    0.012     0.060     6.339
 C5_ #20    C6_ #22       20   20     0      1.532    1.526    0.006     0.010     3.663
 C6_ #22    H6_ #36       20    5     0      1.100    1.093    0.007     0.017     4.852

      TOTAL BOND STRAIN ENERGY =     4.0173


 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      C2     1   10    3    0     116.282    119.600     -3.318      0.203      0.821
 C1   N1 #1      C6     1   10   20    0     117.564    119.679     -2.115      0.096      0.960
 C2   N1 #1      C6     3   10   20    0     124.978    122.540      2.438      0.120      0.936
 N1   C1 #2      H11   10    1    5    0     108.969    107.646      1.323      0.028      0.740
 N1   C1 #2      H12   10    1    5    0     109.347    107.646      1.701      0.046      0.740
 N1   C1 #2      H13   10    1    5    0     110.800    107.646      3.154      0.158      0.740
 H11  C1 #2      H12    5    1    5    0     109.049    108.836      0.213      0.001      0.516
 H11  C1 #2      H13    5    1    5    0     109.745    108.836      0.909      0.009      0.516
 H12  C1 #2      H13    5    1    5    0     108.905    108.836      0.069      0.000      0.516
 N1   C2 #3      O2    10    3    7    0     120.643    127.152     -6.509      0.881      0.907
 N1   C2 #3      N3    10    3   10    0     117.031    114.923      2.108      0.155      1.612
 O2   C2 #3      N3     7    3   10    0     122.326    127.152     -4.826      0.479      0.907
 C2   N3 #5      C3     3   10    1    0     116.812    119.600     -2.788      0.143      0.821
 C2   N3 #5      C4     3   10    3    0     127.196    120.274      6.922      0.709      0.709
 C3   N3 #5      C4     1   10    3    0     115.838    119.600     -3.762      0.261      0.821
 N3   C3 #6      H31   10    1    5    0     108.229    107.646      0.583      0.005      0.740
 N3   C3 #6      H32   10    1    5    0     111.841    107.646      4.195      0.277      0.740
 N3   C3 #6      H33   10    1    5    0     110.685    107.646      3.039      0.147      0.740
 H31  C3 #6      H32    5    1    5    0     108.967    108.836      0.131      0.000      0.516
 H31  C3 #6      H33    5    1    5    0     108.846    108.836      0.010      0.000      0.516
 H32  C3 #6      H33    5    1    5    0     108.220    108.836     -0.616      0.004      0.516
 N3   C4 #7      O4    10    3    7    0     121.147    127.152     -6.005      0.747      0.907
 N3   C4 #7      C5    10    3   20    0     116.470    115.213      1.257      0.035      1.019
 O4   C4 #7      C5     7    3   20    0     122.374    129.492     -7.118      0.831      0.713
 C4   C5 #9      F5     3   20   11    0     108.551    109.849     -1.298      0.044      1.184
 C4   C5 #9      C6     3   20   20    0     115.661    118.273     -2.612      0.129      0.849
 C4   C5 #9      C5_    3   20   20    0     116.867    118.273     -1.406      0.037      0.849
 F5   C5 #9      C6    11   20   20    0     112.317    116.673     -4.356      0.450      1.051
 F5   C5 #9      C5_   11   20   20    0     114.353    116.673     -2.320      0.126      1.051
 C6   C5 #9      C5_   20   20   20    4      88.059     90.294     -2.235      0.128      1.149
 N1   C6 #11     C5    10   20   20    0     114.847    113.170      1.677      0.063      1.032
 N1   C6 #11     C6_   10   20   20    0     117.802    113.170      4.632      0.470      1.032
 N1   C6 #11     H6    10   20    5    0     109.852    112.010     -2.158      0.069      0.663
 C5   C6 #11     C6_   20   20   20    4      87.127     90.294     -3.167      0.258      1.149
 C5   C6 #11     H6    20   20    5    0     112.758    113.940     -1.182      0.017      0.564
 C6_  C6 #11     H6    20   20    5    0     112.921    113.940     -1.019      0.013      0.564
 C1_  N1_ #12    C2_    1   10    3    0     117.620    119.600     -1.980      0.072      0.821
 C1_  N1_ #12    C6_    1   10   20    0     117.270    119.679     -2.409      0.124      0.960
 C2_  N1_ #12    C6_    3   10   20    0     124.627    122.540      2.087      0.088      0.936
 N1_  C1_ #13    H14   10    1    5    0     108.498    107.646      0.852      0.012      0.740
 N1_  C1_ #13    H15   10    1    5    0     110.530    107.646      2.884      0.132      0.740
 N1_  C1_ #13    H16   10    1    5    0     109.949    107.646      2.303      0.085      0.740
 H14  C1_ #13    H15    5    1    5    0     109.215    108.836      0.379      0.002      0.516
 H14  C1_ #13    H16    5    1    5    0     109.830    108.836      0.994      0.011      0.516
 H15  C1_ #13    H16    5    1    5    0     108.808    108.836     -0.028      0.000      0.516
 N1_  C2_ #14    O2_   10    3    7    0     121.081    127.152     -6.071      0.764      0.907
 N1_  C2_ #14    N3_   10    3   10    0     116.734    114.923      1.811      0.114      1.612
 O2_  C2_ #14    N3_    7    3   10    0     122.185    127.152     -4.967      0.508      0.907
 C2_  N3_ #16    C3_    3   10    1    0     116.579    119.600     -3.021      0.168      0.821
 C2_  N3_ #16    C4_    3   10    3    0     126.274    120.274      6.000      0.536      0.709
 C3_  N3_ #16    C4_    1   10    3    0     116.435    119.600     -3.165      0.184      0.821
 N3_  C3_ #17    H34   10    1    5    0     111.363    107.646      3.717      0.218      0.740
 N3_  C3_ #17    H35   10    1    5    0     108.377    107.646      0.731      0.009      0.740
 N3_  C3_ #17    H36   10    1    5    0     110.731    107.646      3.085      0.151      0.740
 H34  C3_ #17    H35    5    1    5    0     109.102    108.836      0.266      0.001      0.516
 H34  C3_ #17    H36    5    1    5    0     108.328    108.836     -0.508      0.003      0.516
 H35  C3_ #17    H36    5    1    5    0     108.897    108.836      0.061      0.000      0.516
 N3_  C4_ #18    O4_   10    3    7    0     121.247    127.152     -5.905      0.722      0.907
 N3_  C4_ #18    C5_   10    3   20    0     116.783    115.213      1.570      0.054      1.019
 O4_  C4_ #18    C5_    7    3   20    0     121.969    129.492     -7.523      0.931      0.713
 C5   C5_ #20    C4_   20   20    3    0     116.660    118.273     -1.613      0.049      0.849
 C5   C5_ #20    F5_   20   20   11    0     115.270    116.673     -1.403      0.046      1.051
 C5   C5_ #20    C6_   20   20   20    4      86.853     90.294     -3.441      0.305      1.149
 C4_  C5_ #20    F5_    3   20   11    0     108.018    109.849     -1.831      0.088      1.184
 C4_  C5_ #20    C6_    3   20   20    0     115.088    118.273     -3.185      0.193      0.849
 F5_  C5_ #20    C6_   11   20   20    0     113.996    116.673     -2.677      0.168      1.051
 C6   C6_ #22    N1_   20   20   10    0     117.906    113.170      4.736      0.491      1.032
 C6   C6_ #22    C5_   20   20   20    4      88.842     90.294     -1.452      0.054      1.149
 C6   C6_ #22    H6_   20   20    5    0     112.051    113.940     -1.889      0.045      0.564
 N1_  C6_ #22    C5_   10   20   20    0     114.873    113.170      1.703      0.065      1.032
 N1_  C6_ #22    H6_   10   20    5    0     110.549    112.010     -1.461      0.031      0.663
 C5_  C6_ #22    H6_   20   20    5    0     111.002    113.940     -2.938      0.109      0.564

     TOTAL ANGLE STRAIN ENERGY =    13.6712


 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      C2     1   10    3    0     116.282     -3.318      0.023      0.004     -0.021
 C2   N1 #1      C1     3   10    1    0     116.282     -3.318      0.021     -0.060      0.340
 C1   N1 #1      C6     1   10   20    0     117.564     -2.115      0.023     -0.036      0.300
 C6   N1 #1      C1    20   10    1    0     117.564     -2.115      0.023     -0.036      0.300
 C2   N1 #1      C6     3   10   20    0     124.978      2.438      0.021      0.039      0.300
 C6   N1 #1      C2    20   10    3    0     124.978      2.438      0.023      0.042      0.300
 N1   C1 #2      H11   10    1    5    0     108.969      1.323      0.023      0.020      0.261
 H11  C1 #2      N1     5    1   10    0     108.969      1.323      0.001      0.000      0.043
 N1   C1 #2      H12   10    1    5    0     109.347      1.701      0.023      0.025      0.261
 H12  C1 #2      N1     5    1   10    0     109.347      1.701      0.002      0.000      0.043
 N1   C1 #2      H13   10    1    5    0     110.800      3.154      0.023      0.047      0.261
 H13  C1 #2      N1     5    1   10    0     110.800      3.154      0.000      0.000      0.043
 H11  C1 #2      H12    5    1    5    0     109.049      0.213      0.001      0.000      0.115
 H12  C1 #2      H11    5    1    5    0     109.049      0.213      0.002      0.000      0.115
 H11  C1 #2      H13    5    1    5    0     109.745      0.909      0.001      0.000      0.115
 H13  C1 #2      H11    5    1    5    0     109.745      0.909      0.000      0.000      0.115
 H12  C1 #2      H13    5    1    5    0     108.905      0.069      0.002      0.000      0.115
 H13  C1 #2      H12    5    1    5    0     108.905      0.069      0.000      0.000      0.115
 N1   C2 #3      O2    10    3    7    0     120.643     -6.509      0.021     -0.122      0.353
 O2   C2 #3      N1     7    3   10    0     120.643     -6.509      0.009     -0.119      0.771
 N1   C2 #3      N3    10    3   10    0     117.031      2.108      0.021      0.118      1.050
 N3   C2 #3      N1    10    3   10    0     117.031      2.108      0.024      0.133      1.050
 O2   C2 #3      N3     7    3   10    0     122.326     -4.826      0.009     -0.088      0.771
 N3   C2 #3      O2    10    3    7    0     122.326     -4.826      0.024     -0.102      0.353
 C2   N3 #5      C3     3   10    1    0     116.812     -2.788      0.024     -0.057      0.340
 C3   N3 #5      C2     1   10    3    0     116.812     -2.788      0.019      0.003     -0.021
 C2   N3 #5      C4     3   10    3    0     127.196      6.922      0.024     -0.091     -0.219
 C4   N3 #5      C2     3   10    3    0     127.196      6.922      0.035     -0.134     -0.219
 C3   N3 #5      C4     1   10    3    0     115.838     -3.762      0.019      0.004     -0.021
 C4   N3 #5      C3     3   10    1    0     115.838     -3.762      0.035     -0.113      0.340
 N3   C3 #6      H31   10    1    5    0     108.229      0.583      0.019      0.007      0.261
 H31  C3 #6      N3     5    1   10    0     108.229      0.583      0.002      0.000      0.043
 N3   C3 #6      H32   10    1    5    0     111.841      4.195      0.019      0.052      0.261
 H32  C3 #6      N3     5    1   10    0     111.841      4.195      0.001      0.000      0.043
 N3   C3 #6      H33   10    1    5    0     110.685      3.039      0.019      0.038      0.261
 H33  C3 #6      N3     5    1   10    0     110.685      3.039      0.002      0.001      0.043
 H31  C3 #6      H32    5    1    5    0     108.967      0.131      0.002      0.000      0.115
 H32  C3 #6      H31    5    1    5    0     108.967      0.131      0.001      0.000      0.115
 H31  C3 #6      H33    5    1    5    0     108.846      0.010      0.002      0.000      0.115
 H33  C3 #6      H31    5    1    5    0     108.846      0.010      0.002      0.000      0.115
 H32  C3 #6      H33    5    1    5    0     108.220     -0.616      0.001      0.000      0.115
 H33  C3 #6      H32    5    1    5    0     108.220     -0.616      0.002      0.000      0.115
 N3   C4 #7      O4    10    3    7    0     121.147     -6.005      0.035     -0.187      0.353
 O4   C4 #7      N3     7    3   10    0     121.147     -6.005      0.017     -0.197      0.771
 N3   C4 #7      C5    10    3   20    0     116.470      1.257      0.035      0.033      0.300
 C5   C4 #7      N3    20    3   10    0     116.470      1.257      0.013      0.013      0.300
 O4   C4 #7      C5     7    3   20    0     122.374     -7.118      0.017     -0.261      0.865
 C5   C4 #7      O4    20    3    7    0     122.374     -7.118      0.013      0.043     -0.181
 C4   C5 #9      F5     3   20   11    0     108.551     -1.298      0.013     -0.013      0.300
 F5   C5 #9      C4    11   20    3    0     108.551     -1.298      0.015     -0.015      0.300
 C4   C5 #9      C6     3   20   20    0     115.661     -2.612      0.013     -0.026      0.300
 C6   C5 #9      C4    20   20    3    0     115.661     -2.612      0.013     -0.026      0.300
 C4   C5 #9      C5_    3   20   20    0     116.867     -1.406      0.013     -0.014      0.300
 C5_  C5 #9      C4    20   20    3    0     116.867     -1.406      0.040     -0.042      0.300
 F5   C5 #9      C6    11   20   20    0     112.317     -4.356      0.015     -0.050      0.300
 C6   C5 #9      F5    20   20   11    0     112.317     -4.356      0.013     -0.043      0.300
 F5   C5 #9      C5_   11   20   20    0     114.353     -2.320      0.015     -0.027      0.300
 C5_  C5 #9      F5    20   20   11    0     114.353     -2.320      0.040     -0.070      0.300
 C6   C5 #9      C5_   20   20   20    4      88.059     -2.235      0.013     -0.021      0.283
 C5_  C5 #9      C6    20   20   20    4      88.059     -2.235      0.040     -0.064      0.283
 N1   C6 #11     C5    10   20   20    0     114.847      1.677      0.023      0.029      0.300
 C5   C6 #11     N1    20   20   10    0     114.847      1.677      0.013      0.017      0.300
 N1   C6 #11     C6_   10   20   20    0     117.802      4.632      0.023      0.080      0.300
 C6_  C6 #11     N1    20   20   10    0     117.802      4.632      0.025      0.088      0.300
 N1   C6 #11     H6    10   20    5    0     109.852     -2.158      0.023     -0.037      0.300
 H6   C6 #11     N1     5   20   10    0     109.852     -2.158      0.004     -0.002      0.100
 C5   C6 #11     C6_   20   20   20    4      87.127     -3.167      0.013     -0.030      0.283
 C6_  C6 #11     C5    20   20   20    4      87.127     -3.167      0.025     -0.057      0.283
 C5   C6 #11     H6    20   20    5    0     112.758     -1.182      0.013     -0.003      0.079
 H6   C6 #11     C5     5   20   20    0     112.758     -1.182      0.004     -0.001      0.101
 C6_  C6 #11     H6    20   20    5    0     112.921     -1.019      0.025     -0.005      0.079
 H6   C6 #11     C6_    5   20   20    0     112.921     -1.019      0.004     -0.001      0.101
 C1_  N1_ #12    C2_    1   10    3    0     117.620     -1.980      0.021      0.002     -0.021
 C2_  N1_ #12    C1_    3   10    1    0     117.620     -1.980      0.019     -0.032      0.340
 C1_  N1_ #12    C6_    1   10   20    0     117.270     -2.409      0.021     -0.037      0.300
 C6_  N1_ #12    C1_   20   10    1    0     117.270     -2.409      0.017     -0.031      0.300
 C2_  N1_ #12    C6_    3   10   20    0     124.627      2.087      0.019      0.030      0.300
 C6_  N1_ #12    C2_   20   10    3    0     124.627      2.087      0.017      0.027      0.300
 N1_  C1_ #13    H14   10    1    5    0     108.498      0.852      0.021      0.011      0.261
 H14  C1_ #13    N1_    5    1   10    0     108.498      0.852      0.001      0.000      0.043
 N1_  C1_ #13    H15   10    1    5    0     110.530      2.884      0.021      0.039      0.261
 H15  C1_ #13    N1_    5    1   10    0     110.530      2.884      0.001      0.000      0.043
 N1_  C1_ #13    H16   10    1    5    0     109.949      2.303      0.021      0.031      0.261
 H16  C1_ #13    N1_    5    1   10    0     109.949      2.303      0.001      0.000      0.043
 H14  C1_ #13    H15    5    1    5    0     109.215      0.379      0.001      0.000      0.115
 H15  C1_ #13    H14    5    1    5    0     109.215      0.379      0.001      0.000      0.115
 H14  C1_ #13    H16    5    1    5    0     109.830      0.994      0.001      0.000      0.115
 H16  C1_ #13    H14    5    1    5    0     109.830      0.994      0.001      0.000      0.115
 H15  C1_ #13    H16    5    1    5    0     108.808     -0.028      0.001      0.000      0.115
 H16  C1_ #13    H15    5    1    5    0     108.808     -0.028      0.001      0.000      0.115
 N1_  C2_ #14    O2_   10    3    7    0     121.081     -6.071      0.019     -0.101      0.353
 O2_  C2_ #14    N1_    7    3   10    0     121.081     -6.071      0.009     -0.109      0.771
 N1_  C2_ #14    N3_   10    3   10    0     116.734      1.811      0.019      0.090      1.050
 N3_  C2_ #14    N1_   10    3   10    0     116.734      1.811      0.024      0.113      1.050
 O2_  C2_ #14    N3_    7    3   10    0     122.185     -4.967      0.009     -0.089      0.771
 N3_  C2_ #14    O2_   10    3    7    0     122.185     -4.967      0.024     -0.104      0.353
 C2_  N3_ #16    C3_    3   10    1    0     116.579     -3.021      0.024     -0.061      0.340
 C3_  N3_ #16    C2_    1   10    3    0     116.579     -3.021      0.018      0.003     -0.021
 C2_  N3_ #16    C4_    3   10    3    0     126.274      6.000      0.024     -0.078     -0.219
 C4_  N3_ #16    C2_    3   10    3    0     126.274      6.000      0.032     -0.107     -0.219
 C3_  N3_ #16    C4_    1   10    3    0     116.435     -3.165      0.018      0.003     -0.021
 C4_  N3_ #16    C3_    3   10    1    0     116.435     -3.165      0.032     -0.088      0.340
 N3_  C3_ #17    H34   10    1    5    0     111.363      3.717      0.018      0.043      0.261
 H34  C3_ #17    N3_    5    1   10    0     111.363      3.717      0.001      0.000      0.043
 N3_  C3_ #17    H35   10    1    5    0     108.377      0.731      0.018      0.009      0.261
 H35  C3_ #17    N3_    5    1   10    0     108.377      0.731      0.002      0.000      0.043
 N3_  C3_ #17    H36   10    1    5    0     110.731      3.085      0.018      0.036      0.261
 H36  C3_ #17    N3_    5    1   10    0     110.731      3.085      0.001      0.000      0.043
 H34  C3_ #17    H35    5    1    5    0     109.102      0.266      0.001      0.000      0.115
 H35  C3_ #17    H34    5    1    5    0     109.102      0.266      0.002      0.000      0.115
 H34  C3_ #17    H36    5    1    5    0     108.328     -0.508      0.001      0.000      0.115
 H36  C3_ #17    H34    5    1    5    0     108.328     -0.508      0.001      0.000      0.115
 H35  C3_ #17    H36    5    1    5    0     108.897      0.061      0.002      0.000      0.115
 H36  C3_ #17    H35    5    1    5    0     108.897      0.061      0.001      0.000      0.115
 N3_  C4_ #18    O4_   10    3    7    0     121.247     -5.905      0.032     -0.170      0.353
 O4_  C4_ #18    N3_    7    3   10    0     121.247     -5.905      0.017     -0.191      0.771
 N3_  C4_ #18    C5_   10    3   20    0     116.783      1.570      0.032      0.038      0.300
 C5_  C4_ #18    N3_   20    3   10    0     116.783      1.570      0.019      0.022      0.300
 O4_  C4_ #18    C5_    7    3   20    0     121.969     -7.523      0.017     -0.274      0.865
 C5_  C4_ #18    O4_   20    3    7    0     121.969     -7.523      0.019      0.064     -0.181
 C5   C5_ #20    C4_   20   20    3    0     116.660     -1.613      0.040     -0.049      0.300
 C4_  C5_ #20    C5     3   20   20    0     116.660     -1.613      0.019     -0.023      0.300
 C5   C5_ #20    F5_   20   20   11    0     115.270     -1.403      0.040     -0.042      0.300
 F5_  C5_ #20    C5    11   20   20    0     115.270     -1.403      0.012     -0.012      0.300
 C5   C5_ #20    C6_   20   20   20    4      86.853     -3.441      0.040     -0.098      0.283
 C6_  C5_ #20    C5    20   20   20    4      86.853     -3.441      0.006     -0.015      0.283
 C4_  C5_ #20    F5_    3   20   11    0     108.018     -1.831      0.019     -0.026      0.300
 F5_  C5_ #20    C4_   11   20    3    0     108.018     -1.831      0.012     -0.016      0.300
 C4_  C5_ #20    C6_    3   20   20    0     115.088     -3.185      0.019     -0.045      0.300
 C6_  C5_ #20    C4_   20   20    3    0     115.088     -3.185      0.006     -0.015      0.300
 F5_  C5_ #20    C6_   11   20   20    0     113.996     -2.677      0.012     -0.023      0.300
 C6_  C5_ #20    F5_   20   20   11    0     113.996     -2.677      0.006     -0.012      0.300
 C6   C6_ #22    N1_   20   20   10    0     117.906      4.736      0.025      0.090      0.300
 N1_  C6_ #22    C6    10   20   20    0     117.906      4.736      0.017      0.061      0.300
 C6   C6_ #22    C5_   20   20   20    4      88.842     -1.452      0.025     -0.026      0.283
 C5_  C6_ #22    C6    20   20   20    4      88.842     -1.452      0.006     -0.006      0.283
 C6   C6_ #22    H6_   20   20    5    0     112.051     -1.889      0.025     -0.009      0.079
 H6_  C6_ #22    C6     5   20   20    0     112.051     -1.889      0.007     -0.003      0.101
 N1_  C6_ #22    C5_   10   20   20    0     114.873      1.703      0.017      0.022      0.300
 C5_  C6_ #22    N1_   20   20   10    0     114.873      1.703      0.006      0.008      0.300
 N1_  C6_ #22    H6_   10   20    5    0     110.549     -1.461      0.017     -0.019      0.300
 H6_  C6_ #22    N1_    5   20   10    0     110.549     -1.461      0.007     -0.003      0.100
 C5_  C6_ #22    H6_   20   20    5    0     111.002     -2.938      0.006     -0.004      0.079
 H6_  C6_ #22    C5_    5   20   20    0     111.002     -2.938      0.007     -0.005      0.101

     TOTAL STRETCH-BEND STRAIN ENERGY =    -2.4963


 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   C2   C6 #11         1 10  3 20       -10.413      -0.048     -0.020
 C1   N1   C6   C2 #3          1 10 20  3        10.533      -0.049     -0.020
 C2   N1   C6   C1 #2          3 10 20  1       -11.407      -0.057     -0.020
 N1   C2   O2   N3 #5         10  3  7 10        -0.216       0.000      0.113
 N1   C2   N3   O2 #4         10  3 10  7         0.209       0.000      0.113
 O2   C2   N3   N1 #1          7  3 10 10        -0.220       0.000      0.113
 C2   N3   C3   C4 #7          3 10  1  3        -3.757      -0.006     -0.020
 C2   N3   C4   C3 #6          3 10  3  1         4.210      -0.008     -0.020
 C3   N3   C4   C2 #3          1 10  3  3        -3.725      -0.006     -0.020
 N3   C4   O4   C5 #9         10  3  7 20        -1.001       0.003      0.129
 N3   C4   C5   O4 #8         10  3 20  7         0.957       0.003      0.129
 O4   C4   C5   N3 #5          7  3 20 10        -1.014       0.003      0.129
 C1_  N1_  C2_  C6_ #22        1 10  3 20         6.750      -0.020     -0.020
 C1_  N1_  C6_  C2_ #14        1 10 20  3        -6.729      -0.020     -0.020
 C2_  N1_  C6_  C1_ #13        3 10 20  1         7.271      -0.023     -0.020
 N1_  C2_  O2_  N3_ #16       10  3  7 10         0.058       0.000      0.113
 N1_  C2_  N3_  O2_ #15       10  3 10  7         0.000       0.000      0.113
 O2_  C2_  N3_  N1_ #12        7  3 10 10         0.059       0.000      0.113
 C2_  N3_  C3_  C4_ #18        3 10  1  3         8.098      -0.029     -0.020
 C2_  N3_  C4_  C3_ #17        3 10  3  1        -8.990      -0.035     -0.020
 C3_  N3_  C4_  C2_ #14        1 10  3  3         8.088      -0.029     -0.020
 N3_  C4_  O4_  C5_ #20       10  3  7 20        -0.276       0.000      0.129
 N3_  C4_  C5_  O4_ #19       10  3 20  7         0.264       0.000      0.129
 O4_  C4_  C5_  N3_ #16        7  3 20 10        -0.278       0.000      0.129

     TOTAL OUT-OF-PLANE STRAIN ENERGY =    -0.3198


 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 #3      N3 #5      C3       10   3  10   1     0    -177.961     0.008   0.000   6.000   0.000
 N1   C2 #3      N3 #5      C4       10   3  10   3     0      -2.679     0.013   0.000   6.000   0.000
 N1   C6 #11     C5 #9      C4       10  20  20   3     0      21.935     0.141   0.000   0.000   0.200
 N1   C6 #11     C5 #9      F5       10  20  20  11     0     147.297     0.114   0.000   0.000   0.200
 N1   C6 #11     C5 #9      C5_      10  20  20  20     0     -97.102     0.136   0.000   0.000   0.200
 N1   C6 #11     C6_ #22    N1_      10  20  20  10     0     -23.886     0.131   0.000   0.000   0.200
 N1   C6 #11     C6_ #22    C5_      10  20  20  20     0      93.847     0.120   0.000   0.000   0.200
 N1   C6 #11     C6_ #22    H6_      10  20  20   5     0    -153.907     0.080   0.000   0.000   0.200
 C1   N1 #1      C2 #3      O2        1  10   3   7     0      -6.626    -0.377  -0.319   6.294  -0.147
 C1   N1 #1      C2 #3      N3        1  10   3  10     0     173.132     0.086   0.000   6.000   0.000
 C1   N1 #1      C6 #11     C5        1  10  20  20     0     176.840     0.000   0.000   0.000   0.000
 C1   N1 #1      C6 #11     C6_       1  10  20  20     0      76.371     0.000   0.000   0.000   0.000
 C1   N1 #1      C6 #11     H6        1  10  20   5     0     -54.813     0.000   0.000   0.000   0.000
 C2   N1 #1      C1 #2      H11       3  10   1   5     0      66.066    -0.336  -2.099   1.363   0.021
 C2   N1 #1      C1 #2      H12       3  10   1   5     0     -53.042    -0.810  -2.099   1.363   0.021
 C2   N1 #1      C1 #2      H13       3  10   1   5     0    -173.089     0.013  -2.099   1.363   0.021
 C2   N1 #1      C6 #11     C5        3  10  20  20     0     -16.051     0.000   0.000   0.000   0.000
 C2   N1 #1      C6 #11     C6_       3  10  20  20     0    -116.521     0.000   0.000   0.000   0.000
 C2   N1 #1      C6 #11     H6        3  10  20   5     0     112.296     0.000   0.000   0.000   0.000
 C2   N3 #5      C3 #6      H31       3  10   1   5     0      93.478     0.385  -2.099   1.363   0.021
 C2   N3 #5      C3 #6      H32       3  10   1   5     0     -26.565    -1.703  -2.099   1.363   0.021
 C2   N3 #5      C3 #6      H33       3  10   1   5     0    -147.322     0.243  -2.099   1.363   0.021
 C2   N3 #5      C4 #7      O4        3  10   3   7     0    -168.722    -0.027   0.776  -0.585  -0.145
 C2   N3 #5      C4 #7      C5        3  10   3  20     0      10.161     0.187   0.000   6.000   0.000
 O2   C2 #3      N1 #1      C6        7   3  10  20     0    -173.882     0.068   0.000   6.000   0.000
 O2   C2 #3      N3 #5      C3        7   3  10   1     0       1.792    -0.459  -0.319   6.294  -0.147
 O2   C2 #3      N3 #5      C4        7   3  10   3     0     177.074    -0.002   0.776  -0.585  -0.145
 N3   C2 #3      N1 #1      C6       10   3  10  20     0       5.875     0.063   0.000   6.000   0.000
 N3   C4 #7      C5 #9      F5       10   3  20  11     0    -146.817    -0.175   0.000   0.000  -0.300
 N3   C4 #7      C5 #9      C6       10   3  20  20     0     -19.546    -0.228   0.000   0.000  -0.300
 N3   C4 #7      C5 #9      C5_      10   3  20  20     0      82.066    -0.089   0.000   0.000  -0.300
 C3   N3 #5      C4 #7      O4        1  10   3   7     0       6.600    -0.377  -0.319   6.294  -0.147
 C3   N3 #5      C4 #7      C5        1  10   3  20     0    -174.518     0.055   0.000   6.000   0.000
 C4   N3 #5      C3 #6      H31       3  10   1   5     0     -82.347     0.156  -2.099   1.363   0.021
 C4   N3 #5      C3 #6      H32       3  10   1   5     0     157.610     0.125  -2.099   1.363   0.021
 C4   N3 #5      C3 #6      H33       3  10   1   5     0      36.853    -1.392  -2.099   1.363   0.021
 C4   C5 #9      C6 #11     C6_       3  20  20  20     0     141.368     0.000   0.000   0.000   0.000
 C4   C5 #9      C6 #11     H6        3  20  20   5     0    -104.940     0.071   0.000   0.000   0.083
 C4   C5 #9      C5_ #20    C4_       3  20  20   3     0     -23.985     0.131   0.000   0.000   0.200
 C4   C5 #9      C5_ #20    F5_       3  20  20  11     0     104.313     0.168   0.000   0.000   0.200
 C4   C5 #9      C5_ #20    C6_       3  20  20  20     0    -140.573     0.000   0.000   0.000   0.000
 O4   C4 #7      C5 #9      F5        7   3  20  11     0      32.050     0.291   0.000   0.400   0.400
 O4   C4 #7      C5 #9      C6        7   3  20  20     0     159.322     0.000   0.000   0.000   0.000
 O4   C4 #7      C5 #9      C5_       7   3  20  20     0     -99.067     0.000   0.000   0.000   0.000
 C5   C6 #11     C6_ #22    N1_      20  20  20  10     0    -140.576     0.147   0.000   0.000   0.200
 C5   C6 #11     C6_ #22    C5_      20  20  20  20     4     -22.843     0.000   0.000   0.000   0.000
 C5   C6 #11     C6_ #22    H6_      20  20  20   5     0      89.403     0.120  -0.057   0.000   0.307
 C5   C5_ #20    C4_ #18    N3_      20  20   3  10     0    -114.348    -0.293   0.000   0.000  -0.300
 C5   C5_ #20    C4_ #18    O4_      20  20   3   7     0      65.340     0.000   0.000   0.000   0.000
 C5   C5_ #20    C6_ #22    C6       20  20  20  20     4      22.435     0.000   0.000   0.000   0.000
 C5   C5_ #20    C6_ #22    N1_      20  20  20  10     0     142.874     0.136   0.000   0.000   0.200
 C5   C5_ #20    C6_ #22    H6_      20  20  20   5     0     -90.797     0.132  -0.057   0.000   0.307
 F5   C5 #9      C6 #11     C6_      11  20  20  20     0     -93.270     0.117   0.000   0.000   0.200
 F5   C5 #9      C6 #11     H6       11  20  20   5     0      20.422     0.148   0.000   0.000   0.200
 F5   C5 #9      C5_ #20    C4_      11  20  20   3     0    -152.359     0.088   0.000   0.000   0.200
 F5   C5 #9      C5_ #20    F5_      11  20  20  11     0     -24.060     0.131   0.000   0.000   0.200
 F5   C5 #9      C5_ #20    C6_      11  20  20  20     0      91.054     0.106   0.000   0.000   0.200
 C6   N1 #1      C1 #2      H11      20  10   1   5     0    -125.698     0.293   0.000   0.000   0.300
 C6   N1 #1      C1 #2      H12      20  10   1   5     0     115.194     0.295   0.000   0.000   0.300
 C6   N1 #1      C1 #2      H13      20  10   1   5     0      -4.853     0.295   0.000   0.000   0.300
 C6   C5 #9      C5_ #20    C4_      20  20  20   3     0      93.955     0.000   0.000   0.000   0.000
 C6   C5 #9      C5_ #20    F5_      20  20  20  11     0    -137.746     0.160   0.000   0.000   0.200
 C6   C5 #9      C5_ #20    C6_      20  20  20  20     4     -22.632     0.000   0.000   0.000   0.000
 C6   C6_ #22    N1_ #12    C1_      20  20  10   1     0    -101.790     0.000   0.000   0.000   0.000
 C6   C6_ #22    N1_ #12    C2_      20  20  10   3     0      86.397     0.000   0.000   0.000   0.000
 C6   C6_ #22    C5_ #20    C4_      20  20  20   3     0     -95.628     0.000   0.000   0.000   0.000
 C6   C6_ #22    C5_ #20    F5_      20  20  20  11     0     138.763     0.156   0.000   0.000   0.200
 N1_  C2_ #14    N3_ #16    C3_      10   3  10   1     0    -172.899     0.092   0.000   6.000   0.000
 N1_  C2_ #14    N3_ #16    C4_      10   3  10   3     0      17.164     0.523   0.000   6.000   0.000
 N1_  C6_ #22    C6 #11     H6       10  20  20   5     0     105.889     0.174   0.000   0.000   0.200
 N1_  C6_ #22    C5_ #20    C4_      10  20  20   3     0      24.811     0.127   0.000   0.000   0.200
 N1_  C6_ #22    C5_ #20    F5_      10  20  20  11     0    -100.798     0.154   0.000   0.000   0.200
 C1_  N1_ #12    C2_ #14    O2_       1  10   3   7     0       3.776    -0.437  -0.319   6.294  -0.147
 C1_  N1_ #12    C2_ #14    N3_       1  10   3  10     0    -176.159     0.027   0.000   6.000   0.000
 C1_  N1_ #12    C6_ #22    C5_       1  10  20  20     0     155.482     0.000   0.000   0.000   0.000
 C1_  N1_ #12    C6_ #22    H6_       1  10  20   5     0      28.920     0.000   0.000   0.000   0.000
 C2_  N1_ #12    C1_ #13    H14       3  10   1   5     0      79.087     0.071  -2.099   1.363   0.021
 C2_  N1_ #12    C1_ #13    H15       3  10   1   5     0     -40.639    -1.263  -2.099   1.363   0.021
 C2_  N1_ #12    C1_ #13    H16       3  10   1   5     0    -160.782     0.094  -2.099   1.363   0.021
 C2_  N1_ #12    C6_ #22    C5_       3  10  20  20     0     -16.332     0.000   0.000   0.000   0.000
 C2_  N1_ #12    C6_ #22    H6_       3  10  20   5     0    -142.893     0.000   0.000   0.000   0.000
 C2_  N3_ #16    C3_ #17    H34       3  10   1   5     0      29.691    -1.616  -2.099   1.363   0.021
 C2_  N3_ #16    C3_ #17    H35       3  10   1   5     0     -90.323     0.330  -2.099   1.363   0.021
 C2_  N3_ #16    C3_ #17    H36       3  10   1   5     0     150.295     0.207  -2.099   1.363   0.021
 C2_  N3_ #16    C4_ #18    O4_       3  10   3   7     0     173.407    -0.009   0.776  -0.585  -0.145
 C2_  N3_ #16    C4_ #18    C5_       3  10   3  20     0      -6.902     0.087   0.000   6.000   0.000
 O2_  C2_ #14    N1_ #12    C6_       7   3  10  20     0     175.563     0.036   0.000   6.000   0.000
 O2_  C2_ #14    N3_ #16    C3_       7   3  10   1     0       7.167    -0.362  -0.319   6.294  -0.147
 O2_  C2_ #14    N3_ #16    C4_       7   3  10   3     0    -162.770    -0.061   0.776  -0.585  -0.145
 N3_  C2_ #14    N1_ #12    C6_      10   3  10  20     0      -4.372     0.035   0.000   6.000   0.000
 N3_  C4_ #18    C5_ #20    F5_      10   3  20  11     0     113.922    -0.292   0.000   0.000  -0.300
 N3_  C4_ #18    C5_ #20    C6_      10   3  20  20     0     -14.722    -0.258   0.000   0.000  -0.300
 C3_  N3_ #16    C4_ #18    O4_       1  10   3   7     0       3.457    -0.442  -0.319   6.294  -0.147
 C3_  N3_ #16    C4_ #18    C5_       1  10   3  20     0    -176.852     0.018   0.000   6.000   0.000
 C4_  N3_ #16    C3_ #17    H34       3  10   1   5     0    -159.360     0.108  -2.099   1.363   0.021
 C4_  N3_ #16    C3_ #17    H35       3  10   1   5     0      80.626     0.112  -2.099   1.363   0.021
 C4_  N3_ #16    C3_ #17    H36       3  10   1   5     0     -38.756    -1.328  -2.099   1.363   0.021
 C4_  C5_ #20    C6_ #22    H6_       3  20  20   5     0     151.140     0.039   0.000   0.000   0.083
 O4_  C4_ #18    C5_ #20    F5_       7   3  20  11     0     -66.390     0.347   0.000   0.400   0.400
 O4_  C4_ #18    C5_ #20    C6_       7   3  20  20     0     164.967     0.000   0.000   0.000   0.000
 C5_  C5 #9      C6 #11     C6_      20  20  20  20     4      22.330     0.000   0.000   0.000   0.000
 C5_  C5 #9      C6 #11     H6       20  20  20   5     0     136.023     0.248  -0.057   0.000   0.307
 C5_  C6_ #22    C6 #11     H6       20  20  20   5     0    -136.378     0.246  -0.057   0.000   0.307
 F5_  C5_ #20    C6_ #22    H6_      11  20  20   5     0      25.530     0.123   0.000   0.000   0.200
 C6_  N1_ #12    C1_ #13    H14      20  10   1   5     0     -93.314     0.176   0.000   0.000   0.300
 C6_  N1_ #12    C1_ #13    H15      20  10   1   5     0     146.960     0.174   0.000   0.000   0.300
 C6_  N1_ #12    C1_ #13    H16      20  10   1   5     0      26.817     0.175   0.000   0.000   0.300
 H6   C6 #11     C6_ #22    H6_       5  20  20   5     0     -24.132     0.276   0.000   0.000   0.424

   TOTAL TORSION STRAIN ENERGY =    -3.2333


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

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
  -144.000    30.961    80.985   -50.024  -169.765    -5.196

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 O2 #4      C1 #2       2.679    1.861    3.026   -1.164  -15.613  3.747  0.067 
 N3 #5      C1 #2       3.687   -0.058    0.148   -0.206   -8.402  3.914  0.070 
 C3 #6      N1 #1       3.691   -0.058    0.147   -0.205  -11.691  3.914  0.070 
 C3 #6      O2 #4       2.720    1.556    2.612   -1.056  -15.379  3.747  0.067 
 C4 #7      N1 #1       2.877    1.515    2.577   -1.063  -28.730  3.938  0.070 
 C4 #7      C1 #2       4.326   -0.054    0.022   -0.076   13.139  3.961  0.068 
 C4 #7      O2 #4       3.615   -0.061    0.114   -0.174  -22.348  3.776  0.066 
 O4 #8      N1 #1       4.105   -0.054    0.019   -0.073   26.656  3.717  0.070 
 O4 #8      C2 #3       3.605   -0.060    0.118   -0.178  -26.798  3.776  0.066 
 O4 #8      C3 #6       2.694    1.743    2.866   -1.123  -15.526  3.747  0.067 
 C5 #9      C1 #2       3.882   -0.068    0.081   -0.149    6.672  3.938  0.068 
 C5 #9      C2 #3       2.955    1.132    2.036   -0.903   20.074  3.961  0.068 
 C5 #9      O2 #4       4.186   -0.049    0.016   -0.064  -15.686  3.747  0.067 
 C5 #9      C3 #6       3.828   -0.066    0.097   -0.163    6.764  3.938  0.068 
 F5 #10     N1 #1       3.662   -0.054    0.040   -0.093   11.698  3.568  0.055 
 F5 #10     N3 #5       3.570   -0.055    0.055   -0.110    8.613  3.568  0.055 
 F5 #10     O4 #8       2.728    0.201    0.668   -0.467   15.226  3.287  0.070 
 C6 #11     O2 #4       3.654   -0.065    0.091   -0.157   -8.622  3.747  0.067 
 C6 #11     N3 #5       2.874    1.425    2.456   -1.031   -8.051  3.914  0.070 
 C6 #11     C3 #6       4.326   -0.053    0.020   -0.073    5.124  3.938  0.068 
 C6 #11     O4 #8       3.740   -0.067    0.068   -0.135   -8.427  3.747  0.067 
 N1_ #12    N1 #1       2.980    0.842    1.654   -0.812   28.140  3.890  0.072 
 N1_ #12    C1 #2       3.181    0.311    0.848   -0.537  -18.044  3.914  0.070 
 N1_ #12    C2 #3       4.100   -0.066    0.041   -0.107  -32.302  3.938  0.070 
 N1_ #12    C5 #9       3.440    0.022    0.346   -0.324  -14.657  3.914  0.070 
 C1_ #13    N1 #1       3.955   -0.069    0.061   -0.130  -14.558  3.914  0.070 
 C1_ #13    C1 #2       3.698   -0.055    0.150   -0.204    7.979  3.938  0.068 
 C1_ #13    C6 #11      3.535   -0.014    0.260   -0.274    4.690  3.938  0.068 
 C2_ #14    N1 #1       3.398    0.064    0.429   -0.364  -38.885  3.938  0.070 
 C2_ #14    C1 #2       3.608   -0.031    0.218   -0.249   18.796  3.961  0.068 
 C2_ #14    C2 #3       4.172   -0.063    0.037   -0.100   37.451  3.984  0.068 
 C2_ #14    C5 #9       4.061   -0.066    0.049   -0.115   19.564  3.961  0.068 
 C2_ #14    C6 #11      3.452    0.039    0.371   -0.332   11.042  3.961  0.068 
 O2_ #15    C1 #2       4.228   -0.046    0.014   -0.060  -13.279  3.747  0.067 
 O2_ #15    C1_ #13     2.710    1.626    2.706   -1.081  -15.435  3.747  0.067 
 N3_ #16    N1 #1       3.335    0.085    0.478   -0.393   24.114  3.890  0.072 
 N3_ #16    C1 #2       3.977   -0.069    0.057   -0.126  -10.396  3.914  0.070 
 N3_ #16    C2 #3       3.676   -0.053    0.166   -0.218  -25.831  3.938  0.070 
 N3_ #16    O2 #4       4.296   -0.043    0.011   -0.054   18.298  3.717  0.070 
 N3_ #16    N3 #5       3.968   -0.071    0.056   -0.127   14.587  3.890  0.072 
 N3_ #16    C4 #7       4.100   -0.066    0.041   -0.107  -19.397  3.938  0.070 
 N3_ #16    C5 #9       3.644   -0.051    0.172   -0.223   -9.942  3.914  0.070 
 N3_ #16    C6 #11      3.493   -0.005    0.288   -0.293   -8.860  3.914  0.070 
 N3_ #16    C1_ #13     3.695   -0.059    0.145   -0.204   -8.385  3.914  0.070 
 C3_ #17    N1 #1       4.366   -0.051    0.017   -0.068  -13.204  3.914  0.070 
 C3_ #17    C2 #3       4.371   -0.052    0.019   -0.071   15.553  3.961  0.068 
 C3_ #17    N1_ #12     3.680   -0.057    0.152   -0.209  -11.725  3.914  0.070 
 C3_ #17    O2_ #15     2.715    1.590    2.657   -1.068  -15.406  3.747  0.067 
 C4_ #18    N1 #1       3.263    0.209    0.682   -0.473  -33.834  3.938  0.070 
 C4_ #18    C1 #2       4.337   -0.054    0.021   -0.075   13.107  3.961  0.068 
 C4_ #18    C2 #3       3.439    0.061    0.414   -0.353   37.887  3.984  0.068 
 C4_ #18    O2 #4       4.328   -0.043    0.011   -0.054  -24.945  3.776  0.066 
 C4_ #18    N3 #5       3.248    0.231    0.718   -0.487  -24.404  3.938  0.070 
 C4_ #18    C3 #6       4.245   -0.058    0.028   -0.086   13.389  3.961  0.068 
 C4_ #18    C4 #7       3.013    0.943    1.770   -0.827   27.067  3.984  0.068 
 C4_ #18    O4 #8       3.813   -0.065    0.058   -0.123  -28.273  3.776  0.066 
 C4_ #18    F5 #10      3.804   -0.047    0.028   -0.075  -11.110  3.638  0.050 
 C4_ #18    C6 #11      3.075    0.653    1.353   -0.700   10.348  3.961  0.068 
 C4_ #18    N1_ #12     2.870    1.557    2.635   -1.078  -28.794  3.938  0.070 
 C4_ #18    C1_ #13     4.311   -0.055    0.023   -0.078   13.185  3.961  0.068 
 C4_ #18    O2_ #15     3.591   -0.058    0.124   -0.182  -22.499  3.776  0.066 
 O4_ #19    N1 #1       4.043   -0.057    0.023   -0.081   27.057  3.717  0.070 
 O4_ #19    C2 #3       3.810   -0.065    0.059   -0.124  -33.836  3.776  0.066 
 O4_ #19    N3 #5       3.254    0.030    0.362   -0.333   24.067  3.717  0.070 
 O4_ #19    C3 #6       3.865   -0.064    0.045   -0.109  -14.509  3.747  0.067 
 O4_ #19    C4 #7       3.028    0.375    0.926   -0.551  -35.486  3.776  0.066 
 O4_ #19    O4 #8       3.500   -0.076    0.074   -0.150   30.391  3.493  0.076 
 O4_ #19    C5 #9       3.207    0.082    0.448   -0.366  -15.297  3.747  0.067 
 O4_ #19    C6 #11      3.978   -0.059    0.031   -0.090  -10.574  3.747  0.067 
 O4_ #19    N1_ #12     4.107   -0.054    0.019   -0.073   26.644  3.717  0.070 
 O4_ #19    C2_ #14     3.601   -0.059    0.120   -0.179  -26.826  3.776  0.066 
 O4_ #19    C3_ #17     2.703    1.676    2.775   -1.099  -15.475  3.747  0.067 
 C5_ #20    N1 #1       3.035    0.684    1.411   -0.727  -16.580  3.914  0.070 
 C5_ #20    C1 #2       4.179   -0.060    0.031   -0.092    8.271  3.938  0.068 
 C5_ #20    C2 #3       3.603   -0.030    0.222   -0.251   22.018  3.961  0.068 
 C5_ #20    N3 #5       3.365    0.074    0.448   -0.374  -10.754  3.914  0.070 
 C5_ #20    O4 #8       3.464   -0.044    0.178   -0.222  -14.179  3.747  0.067 
 C5_ #20    C1_ #13     3.826   -0.066    0.098   -0.164    6.768  3.938  0.068 
 C5_ #20    C2_ #14     2.939    1.215    2.151   -0.936   20.183  3.961  0.068 
 C5_ #20    O2_ #15     4.153   -0.050    0.017   -0.068  -15.809  3.747  0.067 
 C5_ #20    C3_ #17     3.840   -0.066    0.093   -0.160    6.744  3.938  0.068 
 F5_ #21    C4 #7       3.512   -0.048    0.079   -0.127  -12.024  3.638  0.050 
 F5_ #21    F5 #10      2.757   -0.050    0.224   -0.273    7.879  2.992  0.080 
 F5_ #21    C6 #11      3.326   -0.033    0.141   -0.174   -4.946  3.604  0.052 
 F5_ #21    N1_ #12     3.357   -0.045    0.120   -0.165   12.748  3.568  0.055 
 F5_ #21    C2_ #14     3.753   -0.048    0.034   -0.082  -17.955  3.638  0.050 
 F5_ #21    N3_ #16     3.363   -0.046    0.117   -0.163    9.134  3.568  0.055 
 F5_ #21    O4_ #19     2.929   -0.003    0.292   -0.295   14.201  3.287  0.070 
 C6_ #22    C1 #2       3.316    0.138    0.552   -0.414    4.996  3.938  0.068 
 C6_ #22    C2 #3       3.684   -0.049    0.169   -0.217   10.355  3.961  0.068 
 C6_ #22    N3 #5       3.951   -0.069    0.062   -0.131   -7.846  3.914  0.070 
 C6_ #22    C4 #7       3.498    0.012    0.316   -0.304    9.112  3.961  0.068 
 C6_ #22    F5 #10      2.851    0.369    0.842   -0.472   -5.755  3.604  0.052 
 C6_ #22    O2_ #15     3.649   -0.065    0.093   -0.158   -8.636  3.747  0.067 
 C6_ #22    N3_ #16     2.853    1.557    2.636   -1.080   -8.109  3.914  0.070 
 C6_ #22    C3_ #17     4.304   -0.054    0.021   -0.076    5.150  3.938  0.068 
 C6_ #22    O4_ #19     3.741   -0.067    0.068   -0.135   -8.426  3.747  0.067 
 H11 #23    C2 #3       2.735    0.407    0.752   -0.345    0.000  3.633  0.027 
 H11 #23    O2 #4       2.689    0.136    0.399   -0.263    0.000  3.280  0.036 
 H11 #23    C6 #11      3.258   -0.010    0.097   -0.107    0.000  3.599  0.028 
 H11 #23    N1_ #12     3.225   -0.011    0.103   -0.114    0.000  3.563  0.030 
 H11 #23    C1_ #13     3.759   -0.026    0.016   -0.042    0.000  3.599  0.028 
 H11 #23    C2_ #14     3.247   -0.003    0.111   -0.114    0.000  3.633  0.027 
 H11 #23    N3_ #16     3.637   -0.029    0.023   -0.052    0.000  3.563  0.030 
 H11 #23    C6_ #22     3.748   -0.026    0.017   -0.043    0.000  3.599  0.028 
 H12 #24    C2 #3       2.648    0.614    1.038   -0.425    0.000  3.633  0.027 
 H12 #24    O2 #4       2.602    0.248    0.573   -0.325    0.000  3.280  0.036 
 H12 #24    C6 #11      3.196    0.001    0.123   -0.122    0.000  3.599  0.028 
 H13 #25    C2 #3       3.345   -0.017    0.078   -0.094    0.000  3.633  0.027 
 H13 #25    C6 #11      2.549    0.872    1.393   -0.521    0.000  3.599  0.028 
 H13 #25    N1_ #12     2.847    0.180    0.435   -0.255    0.000  3.563  0.030 
 H13 #25    C1_ #13     2.976    0.088    0.281   -0.193    0.000  3.599  0.028 
 H13 #25    C2_ #14     3.599   -0.027    0.031   -0.058    0.000  3.633  0.027 
 H13 #25    C6_ #22     3.063    0.042    0.202   -0.160    0.000  3.599  0.028 
 H31 #26    C2 #3       2.944    0.130    0.345   -0.215    0.000  3.633  0.027 
 H31 #26    O2 #4       3.154   -0.034    0.059   -0.093    0.000  3.280  0.036 
 H31 #26    C4 #7       2.852    0.223    0.487   -0.264    0.000  3.633  0.027 
 H31 #26    O4 #8       2.920   -0.001    0.154   -0.154    0.000  3.280  0.036 
 H32 #27    C2 #3       2.553    0.930    1.466   -0.536    0.000  3.633  0.027 
 H32 #27    O2 #4       2.360    0.939    1.547   -0.607    0.000  3.280  0.036 
 H32 #27    C4 #7       3.335   -0.016    0.080   -0.096    0.000  3.633  0.027 
 H33 #28    C2 #3       3.292   -0.010    0.094   -0.104    0.000  3.633  0.027 
 H33 #28    C4 #7       2.568    0.873    1.389   -0.516    0.000  3.633  0.027 
 H33 #28    O4 #8       2.433    0.651    1.151   -0.500    0.000  3.280  0.036 
 H33 #28    O4_ #19     3.545   -0.030    0.013   -0.043    0.000  3.280  0.036 
 H6 #29     C1 #2       2.753    0.333    0.652   -0.318    0.000  3.599  0.028 
 H6 #29     C2 #3       3.205    0.006    0.130   -0.124    0.000  3.633  0.027 
 H6 #29     N3 #5       3.574   -0.030    0.029   -0.058    0.000  3.563  0.030 
 H6 #29     C4 #7       3.258   -0.005    0.107   -0.112    0.000  3.633  0.027 
 H6 #29     F5 #10      2.526    0.069    0.303   -0.235    0.000  2.981  0.040 
 H6 #29     N1_ #12     3.249   -0.014    0.094   -0.108    0.000  3.563  0.030 
 H6 #29     C1_ #13     3.821   -0.025    0.013   -0.038    0.000  3.599  0.028 
 H6 #29     C5_ #20     3.066    0.041    0.200   -0.159    0.000  3.599  0.028 
 H6 #29     H13 #25     2.531    0.031    0.153   -0.122    0.000  2.970  0.022 
 H14 #30    C2_ #14     2.845    0.232    0.500   -0.268    0.000  3.633  0.027 
 H14 #30    O2_ #15     2.967   -0.012    0.127   -0.139    0.000  3.280  0.036 
 H14 #30    C6_ #22     3.015    0.065    0.243   -0.177    0.000  3.599  0.028 
 H15 #31    C1 #2       3.644   -0.028    0.024   -0.052    0.000  3.599  0.028 
 H15 #31    C2_ #14     2.611    0.723    1.187   -0.464    0.000  3.633  0.027 
 H15 #31    O2_ #15     2.455    0.580    1.053   -0.473    0.000  3.280  0.036 
 H15 #31    C6_ #22     3.367   -0.022    0.065   -0.087    0.000  3.599  0.028 
 H15 #31    H13 #25     2.958   -0.022    0.023   -0.044    0.000  2.970  0.022 
 H16 #32    C1 #2       3.603   -0.028    0.028   -0.056    0.000  3.599  0.028 
 H16 #32    C6 #11      3.335   -0.019    0.073   -0.092    0.000  3.599  0.028 
 H16 #32    C2_ #14     3.328   -0.015    0.083   -0.097    0.000  3.633  0.027 
 H16 #32    C6_ #22     2.577    0.770    1.256   -0.486    0.000  3.599  0.028 
 H16 #32    H13 #25     2.678   -0.006    0.078   -0.085    0.000  2.970  0.022 
 H34 #33    C2_ #14     2.552    0.935    1.472   -0.537    0.000  3.633  0.027 
 H34 #33    O2_ #15     2.406    0.745    1.281   -0.536    0.000  3.280  0.036 
 H34 #33    C4_ #18     3.337   -0.016    0.080   -0.096    0.000  3.633  0.027 
 H35 #34    C2_ #14     2.917    0.153    0.381   -0.228    0.000  3.633  0.027 
 H35 #34    O2_ #15     3.054   -0.026    0.089   -0.115    0.000  3.280  0.036 
 H35 #34    C4_ #18     2.846    0.230    0.498   -0.267    0.000  3.633  0.027 
 H35 #34    O4_ #19     2.972   -0.014    0.124   -0.137    0.000  3.280  0.036 
 H36 #35    C2_ #14     3.299   -0.011    0.092   -0.103    0.000  3.633  0.027 
 H36 #35    C4_ #18     2.588    0.802    1.293   -0.492    0.000  3.633  0.027 
 H36 #35    O4_ #19     2.418    0.702    1.222   -0.520    0.000  3.280  0.036 
 H6_ #36    N1 #1       3.491   -0.029    0.038   -0.068    0.000  3.563  0.030 
 H6_ #36    C5 #9       2.633    0.599    1.023   -0.424    0.000  3.599  0.028 
 H6_ #36    F5 #10      2.826   -0.035    0.079   -0.113    0.000  2.981  0.040 
 H6_ #36    C1_ #13     2.605    0.680    1.133   -0.454    0.000  3.599  0.028 
 H6_ #36    C2_ #14     3.354   -0.018    0.075   -0.092    0.000  3.633  0.027 
 H6_ #36    N3_ #16     3.819   -0.026    0.012   -0.038    0.000  3.563  0.030 
 H6_ #36    C4_ #18     3.495   -0.026    0.045   -0.071    0.000  3.633  0.027 
 H6_ #36    F5_ #21     2.538    0.059    0.287   -0.228    0.000  2.981  0.040 
 H6_ #36    H6 #29      2.429    0.085    0.244   -0.159    0.000  2.970  0.022 
 H6_ #36    H14 #30     2.871   -0.021    0.033   -0.054    0.000  2.970  0.022 
 H6_ #36    H16 #32     2.404    0.104    0.274   -0.170    0.000  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


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

 New Subject Molecule:
                                                                       9832115511

 
 
 New Structure Name/Conformational Index: CONFAM
 
 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>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 S1 #1        16    C1 #2         3    C2 #3         1    O1 #4         6
 N1 #5        10    H1 #6         5    H2 #7         5    H3 #8         5
 H4 #9        28    H5 #10       28
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 S1 #1       S=C    C1 #2       C=SN   C2 #3       CR     O1 #4       OC=S
 N1 #5       NC=S   H1 #6       HC     H2 #7       HC     H3 #8       HC  
 H4 #9       HNCS   H5 #10      HNCS
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 S1 #1     -0.380    C1 #2      0.590    C2 #3      0.280    O1 #4     -0.430
 N1 #5     -0.800    H1 #6      0.000    H2 #7      0.000    H3 #8      0.000
 H4 #9      0.370    H5 #10     0.370
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 S1 #1      0.000    C1 #2      0.000    C2 #3      0.000    O1 #4      0.000
 N1 #5      0.000    H1 #6      0.000    H2 #7      0.000    H3 #8      0.000
 H4 #9      0.000    H5 #10     0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)    -44.68386
 
 Bond Stretching          0.34810
 Angle Bending            6.36138
 Out-of-Plane Bending     0.00000
 Stretch-Bend            -0.21806
 Bond Torsion
     Rotatable Bonds      0.83807
     Ring Bonds           0.00000
     Total Torsion        0.83807
 Nonbonded
     vdW Repulsion       10.51414
     vdW Attraction      -4.68867
     Net vdW              5.82546
 Electrostatic          -57.83881
 
     RMS gradient =  1.69E-02 Kcal/A
 OPTIMOL>  # anal
 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 #2         16    3     0      1.654    1.665   -0.011     0.045     4.735
 C1 #2      O1 #4          3    6     0      1.352    1.355   -0.003     0.005     5.801
 C1 #2      N1 #5          3   10     0      1.353    1.369   -0.016     0.116     5.829
 C2 #3      O1 #4          1    6     0      1.439    1.418    0.021     0.159     5.047
 C2 #3      H1 #6          1    5     0      1.094    1.093    0.001     0.000     4.766
 C2 #3      H2 #7          1    5     0      1.094    1.093    0.001     0.000     4.766
 C2 #3      H3 #8          1    5     0      1.094    1.093    0.001     0.000     4.766
 N1 #5      H4 #9         10   28     0      1.010    1.015   -0.005     0.012     6.663
 N1 #5      H5 #10        10   28     0      1.010    1.015   -0.005     0.010     6.663

      TOTAL BOND STRAIN ENERGY =     0.3481


 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   C1 #2      O1    16    3    6    0     126.203    116.317      9.886      2.531      1.269
 S1   C1 #2      N1    16    3   10    0     122.831    123.150     -0.319      0.002      1.005
 O1   C1 #2      N1     6    3   10    0     110.966    112.187     -1.221      0.046      1.405
 O1   C2 #3      H1     6    1    5    0     110.564    108.577      1.987      0.067      0.781
 O1   C2 #3      H2     6    1    5    0     110.560    108.577      1.983      0.066      0.781
 O1   C2 #3      H3     6    1    5    0     107.531    108.577     -1.046      0.019      0.781
 H1   C2 #3      H2     5    1    5    0     111.641    108.836      2.805      0.087      0.516
 H1   C2 #3      H3     5    1    5    0     108.197    108.836     -0.639      0.005      0.516
 H2   C2 #3      H3     5    1    5    0     108.201    108.836     -0.635      0.005      0.516
 C1   O1 #4      C2     3    6    1    0     121.624    108.055     13.569      3.373      0.923
 C1   N1 #5      H4     3   10   28    0     119.862    120.277     -0.415      0.002      0.575
 C1   N1 #5      H5     3   10   28    0     120.377    120.277      0.100      0.000      0.575
 H4   N1 #5      H5    28   10   28    0     119.761    115.630      4.131      0.158      0.435

     TOTAL ANGLE STRAIN ENERGY =     6.3614


 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   C1 #2      O1    16    3    6    0     126.203      9.886     -0.011     -0.141      0.500
 O1   C1 #2      S1     6    3   16    0     126.203      9.886     -0.003     -0.026      0.300
 S1   C1 #2      N1    16    3   10    0     122.831     -0.319     -0.011      0.005      0.500
 N1   C1 #2      S1    10    3   16    0     122.831     -0.319     -0.016      0.004      0.300
 O1   C1 #2      N1     6    3   10    0     110.966     -1.221     -0.003      0.003      0.300
 N1   C1 #2      O1    10    3    6    0     110.966     -1.221     -0.016      0.015      0.300
 O1   C2 #3      H1     6    1    5    0     110.564      1.987      0.021      0.046      0.436
 H1   C2 #3      O1     5    1    6    0     110.564      1.987      0.001      0.000      0.013
 O1   C2 #3      H2     6    1    5    0     110.560      1.983      0.021      0.046      0.436
 H2   C2 #3      O1     5    1    6    0     110.560      1.983      0.001      0.000      0.013
 O1   C2 #3      H3     6    1    5    0     107.531     -1.046      0.021     -0.024      0.436
 H3   C2 #3      O1     5    1    6    0     107.531     -1.046      0.001      0.000      0.013
 H1   C2 #3      H2     5    1    5    0     111.641      2.805      0.001      0.001      0.115
 H2   C2 #3      H1     5    1    5    0     111.641      2.805      0.001      0.001      0.115
 H1   C2 #3      H3     5    1    5    0     108.197     -0.639      0.001      0.000      0.115
 H3   C2 #3      H1     5    1    5    0     108.197     -0.639      0.001      0.000      0.115
 H2   C2 #3      H3     5    1    5    0     108.201     -0.635      0.001      0.000      0.115
 H3   C2 #3      H2     5    1    5    0     108.201     -0.635      0.001      0.000      0.115
 C1   O1 #4      C2     3    6    1    0     121.624     13.569     -0.003     -0.030      0.252
 C2   O1 #4      C1     1    6    3    0     121.624     13.569      0.021     -0.111     -0.153
 C1   N1 #5      H4     3   10   28    0     119.862     -0.415     -0.016      0.002      0.137
 H4   N1 #5      C1    28   10    3    0     119.862     -0.415     -0.005      0.000      0.066
 C1   N1 #5      H5     3   10   28    0     120.377      0.100     -0.016     -0.001      0.137
 H5   N1 #5      C1    28   10    3    0     120.377      0.100     -0.005      0.000      0.066
 H4   N1 #5      H5    28   10   28    0     119.761      4.131     -0.005     -0.004      0.081
 H5   N1 #5      H4    28   10   28    0     119.761      4.131     -0.005     -0.004      0.081

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.2181


 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
 --------------------------------------------------------------------------------
 S1   C1   O1   N1 #5         16  3  6 10         0.000       0.000      0.130
 S1   C1   N1   O1 #4         16  3 10  6         0.000       0.000      0.130
 O1   C1   N1   S1 #1          6  3 10 16         0.000       0.000      0.130
 C1   N1   H4   H5 #10         3 10 28 28         0.000       0.000     -0.019
 C1   N1   H5   H4 #9          3 10 28 28         0.000       0.000     -0.019
 H4   N1   H5   C1 #2         28 10 28  3         0.000       0.000     -0.019

     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
 ------------------------------------------------------------------------------------------------------
 S1   C1 #2      O1 #4      C2       16   3   6   1     0       0.001     0.000   0.000   5.500   0.000
 S1   C1 #2      N1 #5      H4       16   3  10  28     0    -179.997     0.000   0.000   6.000   0.000
 S1   C1 #2      N1 #5      H5       16   3  10  28     0      -0.001     0.000   0.000   6.000   0.000
 C1   O1 #4      C2 #3      H1        3   6   1   5     0      62.074     0.419   0.572   0.000  -0.304
 C1   O1 #4      C2 #3      H2        3   6   1   5     0     -62.078     0.419   0.572   0.000  -0.304
 C1   O1 #4      C2 #3      H3        3   6   1   5     0     179.997     0.000   0.572   0.000  -0.304
 C2   O1 #4      C1 #2      N1        1   6   3  10     0    -179.999     0.000   0.000   5.500   0.000
 O1   C1 #2      N1 #5      H4        6   3  10  28     0       0.004     0.000   0.000   6.000   0.000
 O1   C1 #2      N1 #5      H5        6   3  10  28     0     180.000     0.000   0.000   6.000   0.000

   TOTAL TORSION STRAIN ENERGY =     0.8381


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

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
   -51.175     5.825    10.514    -4.689   -57.839     0.838

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C2 #3      S1 #1       3.085    3.831    6.078   -2.247   -8.453  4.372  0.118 
 N1 #5      C2 #3       3.592   -0.040    0.205   -0.245  -15.318  3.914  0.070 
 H1 #6      S1 #1       3.051    0.782    1.346   -0.563    0.000  4.159  0.038 
 H1 #6      C1 #2       2.772    0.340    0.657   -0.317    0.000  3.633  0.027 
 H2 #7      S1 #1       3.051    0.782    1.346   -0.564    0.000  4.159  0.038 
 H2 #7      C1 #2       2.772    0.340    0.657   -0.317    0.000  3.633  0.027 
 H3 #8      S1 #1       4.161   -0.038    0.038   -0.076    0.000  4.159  0.038 
 H3 #8      C1 #2       3.309   -0.013    0.088   -0.101    0.000  3.633  0.027 
 H4 #9      O1 #4       2.371   -0.018    0.032   -0.049  -16.369  2.469  0.019 
 H5 #10     S1 #1       2.808   -0.026    0.044   -0.070  -12.251  2.912  0.028 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


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

 New Subject Molecule:
                                                                       9832115511

 
 
 New Structure Name/Conformational Index: CONLIA

 RING  1 HAS   1 SUBRINGS
 SUBRING  1 has  0 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>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 N1 #1        34    N2 #2        34    C1 #3         1    C2 #4         1
 C3 #5         1    C5 #6         1    C6 #7         1    C7 #8         1
 C8 #9         1    H1 #10        5    H2 #11        5    H3 #12        5
 H4 #13        5    H5 #14        5    H6 #15        5    H9 #16        5
 H10 #17       5    H11 #18       5    H12 #19       5    H13 #20       5
 H14 #21       5    H15 #22       5    H16 #23       5    H17 #24       5
 H18 #25       5    H19 #26       5    H20 #27       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 N1 #1       NR+    N2 #2       NR+    C1 #3       CR     C2 #4       CR  
 C3 #5       CR     C5 #6       CR     C6 #7       CR     C7 #8       CR  
 C8 #9       CR     H1 #10      HC     H2 #11      HC     H3 #12      HC  
 H4 #13      HC     H5 #14      HC     H6 #15      HC     H9 #16      HC  
 H10 #17     HC     H11 #18     HC     H12 #19     HC     H13 #20     HC  
 H14 #21     HC     H15 #22     HC     H16 #23     HC     H17 #24     HC  
 H18 #25     HC     H19 #26     HC     H20 #27     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 N1 #1     -1.012    N2 #2     -1.012    C1 #3      0.503    C2 #4      0.503
 C3 #5      1.006    C5 #6      0.503    C6 #7      0.503    C7 #8      0.503
 C8 #9      0.503    H1 #10     0.000    H2 #11     0.000    H3 #12     0.000
 H4 #13     0.000    H5 #14     0.000    H6 #15     0.000    H9 #16     0.000
 H10 #17    0.000    H11 #18    0.000    H12 #19    0.000    H13 #20    0.000
 H14 #21    0.000    H15 #22    0.000    H16 #23    0.000    H17 #24    0.000
 H18 #25    0.000    H19 #26    0.000    H20 #27    0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 N1 #1      1.000    N2 #2      1.000    C1 #3      0.000    C2 #4      0.000
 C3 #5      0.000    C5 #6      0.000    C6 #7      0.000    C7 #8      0.000
 C8 #9      0.000    H1 #10     0.000    H2 #11     0.000    H3 #12     0.000
 H4 #13     0.000    H5 #14     0.000    H6 #15     0.000    H9 #16     0.000
 H10 #17    0.000    H11 #18    0.000    H12 #19    0.000    H13 #20    0.000
 H14 #21    0.000    H15 #22    0.000    H16 #23    0.000    H17 #24    0.000
 H18 #25    0.000    H19 #26    0.000    H20 #27    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     40.26758
 
 Bond Stretching          4.17165
 Angle Bending            6.35121
 Out-of-Plane Bending     0.00000
 Stretch-Bend             0.13486
 Bond Torsion
     Rotatable Bonds      0.01097
     Ring Bonds           5.19706
     Total Torsion        5.20804
 Nonbonded
     vdW Repulsion       46.57433
     vdW Attraction     -26.52132
     Net vdW             20.05301
 Electrostatic            4.34881
 
     RMS gradient =  1.16E-02 Kcal/A
 OPTIMOL>  # anal
 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 #3         34    1     0      1.529    1.480    0.049     0.602     3.844
 N1 #1      C3 #5         34    1     0      1.504    1.480    0.024     0.151     3.844
 N1 #1      C5 #6         34    1     0      1.530    1.480    0.050     0.629     3.844
 N1 #1      C6 #7         34    1     0      1.527    1.480    0.047     0.555     3.844
 N2 #2      C2 #4         34    1     0      1.534    1.480    0.054     0.732     3.844
 N2 #2      C3 #5         34    1     0      1.509    1.480    0.029     0.220     3.844
 N2 #2      C7 #8         34    1     0      1.532    1.480    0.052     0.670     3.844
 N2 #2      C8 #9         34    1     0      1.526    1.480    0.046     0.540     3.844
 C1 #3      C2 #4          1    1     0      1.522    1.508    0.014     0.057     4.258
 C1 #3      H1 #10         1    5     0      1.096    1.093    0.003     0.003     4.766
 C1 #3      H2 #11         1    5     0      1.094    1.093    0.001     0.000     4.766
 C2 #4      H3 #12         1    5     0      1.095    1.093    0.002     0.002     4.766
 C2 #4      H4 #13         1    5     0      1.094    1.093    0.001     0.000     4.766
 C3 #5      H5 #14         1    5     0      1.096    1.093    0.003     0.003     4.766
 C3 #5      H6 #15         1    5     0      1.096    1.093    0.003     0.003     4.766
 C5 #6      H9 #16         1    5     0      1.094    1.093    0.001     0.000     4.766
 C5 #6      H10 #17        1    5     0      1.094    1.093    0.001     0.000     4.766
 C5 #6      H11 #18        1    5     0      1.093    1.093    0.000     0.000     4.766
 C6 #7      H12 #19        1    5     0      1.094    1.093    0.001     0.000     4.766
 C6 #7      H13 #20        1    5     0      1.094    1.093    0.001     0.000     4.766
 C6 #7      H14 #21        1    5     0      1.094    1.093    0.001     0.000     4.766
 C7 #8      H15 #22        1    5     0      1.094    1.093    0.001     0.000     4.766
 C7 #8      H16 #23        1    5     0      1.094    1.093    0.001     0.000     4.766
 C7 #8      H17 #24        1    5     0      1.094    1.093    0.001     0.000     4.766
 C8 #9      H18 #25        1    5     0      1.094    1.093    0.001     0.000     4.766
 C8 #9      H19 #26        1    5     0      1.094    1.093    0.001     0.000     4.766
 C8 #9      H20 #27        1    5     0      1.094    1.093    0.001     0.000     4.766

      TOTAL BOND STRAIN ENERGY =     4.1717


 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      C3     1   34    1    0     105.682    112.251     -6.569      0.853      0.862
 C1   N1 #1      C5     1   34    1    0     110.938    112.251     -1.313      0.033      0.862
 C1   N1 #1      C6     1   34    1    0     110.624    112.251     -1.627      0.051      0.862
 C3   N1 #1      C5     1   34    1    0     110.782    112.251     -1.469      0.041      0.862
 C3   N1 #1      C6     1   34    1    0     111.094    112.251     -1.157      0.025      0.862
 C5   N1 #1      C6     1   34    1    0     107.756    112.251     -4.495      0.394      0.862
 C2   N2 #2      C3     1   34    1    0     106.741    112.251     -5.510      0.596      0.862
 C2   N2 #2      C7     1   34    1    0     110.293    112.251     -1.958      0.073      0.862
 C2   N2 #2      C8     1   34    1    0     110.666    112.251     -1.585      0.048      0.862
 C3   N2 #2      C7     1   34    1    0     110.267    112.251     -1.984      0.075      0.862
 C3   N2 #2      C8     1   34    1    0     111.114    112.251     -1.137      0.025      0.862
 C7   N2 #2      C8     1   34    1    0     107.782    112.251     -4.469      0.389      0.862
 N1   C1 #3      C2    34    1    1    0     104.091    106.493     -2.402      0.152      1.179
 N1   C1 #3      H1    34    1    5    0     107.829    106.224      1.605      0.049      0.872
 N1   C1 #3      H2    34    1    5    0     109.935    106.224      3.711      0.256      0.872
 C2   C1 #3      H1     1    1    5    0     110.645    110.549      0.096      0.000      0.636
 C2   C1 #3      H2     1    1    5    0     114.020    110.549      3.471      0.164      0.636
 H1   C1 #3      H2     5    1    5    0     110.010    108.836      1.174      0.015      0.516
 N2   C2 #4      C1    34    1    1    0     104.338    106.493     -2.155      0.122      1.179
 N2   C2 #4      H3    34    1    5    0     107.964    106.224      1.740      0.057      0.872
 N2   C2 #4      H4    34    1    5    0     110.023    106.224      3.799      0.269      0.872
 C1   C2 #4      H3     1    1    5    0     110.810    110.549      0.261      0.001      0.636
 C1   C2 #4      H4     1    1    5    0     113.784    110.549      3.235      0.143      0.636
 H3   C2 #4      H4     5    1    5    0     109.665    108.836      0.829      0.008      0.516
 N1   C3 #5      N2    34    1   34    0     107.527    109.167     -1.640      0.073      1.216
 N1   C3 #5      H5    34    1    5    0     109.478    106.224      3.254      0.198      0.872
 N1   C3 #5      H6    34    1    5    0     109.951    106.224      3.727      0.259      0.872
 N2   C3 #5      H5    34    1    5    0     109.266    106.224      3.042      0.173      0.872
 N2   C3 #5      H6    34    1    5    0     110.539    106.224      4.315      0.345      0.872
 H5   C3 #5      H6     5    1    5    0     110.035    108.836      1.199      0.016      0.516
 N1   C5 #6      H9    34    1    5    0     108.332    106.224      2.108      0.084      0.872
 N1   C5 #6      H10   34    1    5    0     108.358    106.224      2.134      0.086      0.872
 N1   C5 #6      H11   34    1    5    0     108.703    106.224      2.479      0.115      0.872
 H9   C5 #6      H10    5    1    5    0     110.505    108.836      1.669      0.031      0.516
 H9   C5 #6      H11    5    1    5    0     110.464    108.836      1.628      0.030      0.516
 H10  C5 #6      H11    5    1    5    0     110.408    108.836      1.572      0.028      0.516
 N1   C6 #7      H12   34    1    5    0     108.286    106.224      2.062      0.080      0.872
 N1   C6 #7      H13   34    1    5    0     108.223    106.224      1.999      0.075      0.872
 N1   C6 #7      H14   34    1    5    0     108.586    106.224      2.362      0.105      0.872
 H12  C6 #7      H13    5    1    5    0     110.909    108.836      2.073      0.048      0.516
 H12  C6 #7      H14    5    1    5    0     110.405    108.836      1.569      0.028      0.516
 H13  C6 #7      H14    5    1    5    0     110.350    108.836      1.514      0.026      0.516
 N2   C7 #8      H15   34    1    5    0     108.390    106.224      2.166      0.088      0.872
 N2   C7 #8      H16   34    1    5    0     108.344    106.224      2.120      0.085      0.872
 N2   C7 #8      H17   34    1    5    0     108.335    106.224      2.111      0.084      0.872
 H15  C7 #8      H16    5    1    5    0     110.471    108.836      1.635      0.030      0.516
 H15  C7 #8      H17    5    1    5    0     110.655    108.836      1.819      0.037      0.516
 H16  C7 #8      H17    5    1    5    0     110.562    108.836      1.726      0.033      0.516
 N2   C8 #9      H18   34    1    5    0     108.445    106.224      2.221      0.093      0.872
 N2   C8 #9      H19   34    1    5    0     108.352    106.224      2.128      0.085      0.872
 N2   C8 #9      H20   34    1    5    0     108.257    106.224      2.033      0.078      0.872
 H18  C8 #9      H19    5    1    5    0     110.414    108.836      1.578      0.028      0.516
 H18  C8 #9      H20    5    1    5    0     110.452    108.836      1.616      0.029      0.516
 H19  C8 #9      H20    5    1    5    0     110.837    108.836      2.001      0.045      0.516

     TOTAL ANGLE STRAIN ENERGY =     6.3512


 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      C3     1   34    1    0     105.682     -6.569      0.049     -0.163      0.202
 C3   N1 #1      C1     1   34    1    0     105.682     -6.569      0.024     -0.080      0.202
 C1   N1 #1      C5     1   34    1    0     110.938     -1.313      0.049     -0.033      0.202
 C5   N1 #1      C1     1   34    1    0     110.938     -1.313      0.050     -0.033      0.202
 C1   N1 #1      C6     1   34    1    0     110.624     -1.627      0.049     -0.040      0.202
 C6   N1 #1      C1     1   34    1    0     110.624     -1.627      0.047     -0.039      0.202
 C3   N1 #1      C5     1   34    1    0     110.782     -1.469      0.024     -0.018      0.202
 C5   N1 #1      C3     1   34    1    0     110.782     -1.469      0.050     -0.037      0.202
 C3   N1 #1      C6     1   34    1    0     111.094     -1.157      0.024     -0.014      0.202
 C6   N1 #1      C3     1   34    1    0     111.094     -1.157      0.047     -0.028      0.202
 C5   N1 #1      C6     1   34    1    0     107.756     -4.495      0.050     -0.114      0.202
 C6   N1 #1      C5     1   34    1    0     107.756     -4.495      0.047     -0.107      0.202
 C2   N2 #2      C3     1   34    1    0     106.741     -5.510      0.054     -0.152      0.202
 C3   N2 #2      C2     1   34    1    0     106.741     -5.510      0.029     -0.081      0.202
 C2   N2 #2      C7     1   34    1    0     110.293     -1.958      0.054     -0.054      0.202
 C7   N2 #2      C2     1   34    1    0     110.293     -1.958      0.052     -0.051      0.202
 C2   N2 #2      C8     1   34    1    0     110.666     -1.585      0.054     -0.044      0.202
 C8   N2 #2      C2     1   34    1    0     110.666     -1.585      0.046     -0.037      0.202
 C3   N2 #2      C7     1   34    1    0     110.267     -1.984      0.029     -0.029      0.202
 C7   N2 #2      C3     1   34    1    0     110.267     -1.984      0.052     -0.052      0.202
 C3   N2 #2      C8     1   34    1    0     111.114     -1.137      0.029     -0.017      0.202
 C8   N2 #2      C3     1   34    1    0     111.114     -1.137      0.046     -0.027      0.202
 C7   N2 #2      C8     1   34    1    0     107.782     -4.469      0.052     -0.117      0.202
 C8   N2 #2      C7     1   34    1    0     107.782     -4.469      0.046     -0.105      0.202
 N1   C1 #3      C2    34    1    1    0     104.091     -2.402      0.049     -0.129      0.436
 C2   C1 #3      N1     1    1   34    0     104.091     -2.402      0.014     -0.020      0.236
 N1   C1 #3      H1    34    1    5    0     107.829      1.605      0.049      0.067      0.342
 H1   C1 #3      N1     5    1   34    0     107.829      1.605      0.003      0.000     -0.003
 N1   C1 #3      H2    34    1    5    0     109.935      3.711      0.049      0.156      0.342
 H2   C1 #3      N1     5    1   34    0     109.935      3.711      0.001      0.000     -0.003
 C2   C1 #3      H1     1    1    5    0     110.645      0.096      0.014      0.001      0.227
 H1   C1 #3      C2     5    1    1    0     110.645      0.096      0.003      0.000      0.070
 C2   C1 #3      H2     1    1    5    0     114.020      3.471      0.014      0.027      0.227
 H2   C1 #3      C2     5    1    1    0     114.020      3.471      0.001      0.001      0.070
 H1   C1 #3      H2     5    1    5    0     110.010      1.174      0.003      0.001      0.115
 H2   C1 #3      H1     5    1    5    0     110.010      1.174      0.001      0.000      0.115
 N2   C2 #4      C1    34    1    1    0     104.338     -2.155      0.054     -0.128      0.436
 C1   C2 #4      N2     1    1   34    0     104.338     -2.155      0.014     -0.018      0.236
 N2   C2 #4      H3    34    1    5    0     107.964      1.740      0.054      0.081      0.342
 H3   C2 #4      N2     5    1   34    0     107.964      1.740      0.002      0.000     -0.003
 N2   C2 #4      H4    34    1    5    0     110.023      3.799      0.054      0.177      0.342
 H4   C2 #4      N2     5    1   34    0     110.023      3.799      0.001      0.000     -0.003
 C1   C2 #4      H3     1    1    5    0     110.810      0.261      0.014      0.002      0.227
 H3   C2 #4      C1     5    1    1    0     110.810      0.261      0.002      0.000      0.070
 C1   C2 #4      H4     1    1    5    0     113.784      3.235      0.014      0.026      0.227
 H4   C2 #4      C1     5    1    1    0     113.784      3.235      0.001      0.001      0.070
 H3   C2 #4      H4     5    1    5    0     109.665      0.829      0.002      0.001      0.115
 H4   C2 #4      H3     5    1    5    0     109.665      0.829      0.001      0.000      0.115
 N1   C3 #5      N2    34    1   34    0     107.527     -1.640      0.024     -0.030      0.300
 N2   C3 #5      N1    34    1   34    0     107.527     -1.640      0.029     -0.036      0.300
 N1   C3 #5      H5    34    1    5    0     109.478      3.254      0.024      0.067      0.342
 H5   C3 #5      N1     5    1   34    0     109.478      3.254      0.003      0.000     -0.003
 N1   C3 #5      H6    34    1    5    0     109.951      3.727      0.024      0.077      0.342
 H6   C3 #5      N1     5    1   34    0     109.951      3.727      0.003      0.000     -0.003
 N2   C3 #5      H5    34    1    5    0     109.266      3.042      0.029      0.076      0.342
 H5   C3 #5      N2     5    1   34    0     109.266      3.042      0.003      0.000     -0.003
 N2   C3 #5      H6    34    1    5    0     110.539      4.315      0.029      0.108      0.342
 H6   C3 #5      N2     5    1   34    0     110.539      4.315      0.003      0.000     -0.003
 H5   C3 #5      H6     5    1    5    0     110.035      1.199      0.003      0.001      0.115
 H6   C3 #5      H5     5    1    5    0     110.035      1.199      0.003      0.001      0.115
 N1   C5 #6      H9    34    1    5    0     108.332      2.108      0.050      0.091      0.342
 H9   C5 #6      N1     5    1   34    0     108.332      2.108      0.001      0.000     -0.003
 N1   C5 #6      H10   34    1    5    0     108.358      2.134      0.050      0.092      0.342
 H10  C5 #6      N1     5    1   34    0     108.358      2.134      0.001      0.000     -0.003
 N1   C5 #6      H11   34    1    5    0     108.703      2.479      0.050      0.107      0.342
 H11  C5 #6      N1     5    1   34    0     108.703      2.479      0.000      0.000     -0.003
 H9   C5 #6      H10    5    1    5    0     110.505      1.669      0.001      0.000      0.115
 H10  C5 #6      H9     5    1    5    0     110.505      1.669      0.001      0.001      0.115
 H9   C5 #6      H11    5    1    5    0     110.464      1.628      0.001      0.000      0.115
 H11  C5 #6      H9     5    1    5    0     110.464      1.628      0.000      0.000      0.115
 H10  C5 #6      H11    5    1    5    0     110.408      1.572      0.001      0.001      0.115
 H11  C5 #6      H10    5    1    5    0     110.408      1.572      0.000      0.000      0.115
 N1   C6 #7      H12   34    1    5    0     108.286      2.062      0.047      0.083      0.342
 H12  C6 #7      N1     5    1   34    0     108.286      2.062      0.001      0.000     -0.003
 N1   C6 #7      H13   34    1    5    0     108.223      1.999      0.047      0.081      0.342
 H13  C6 #7      N1     5    1   34    0     108.223      1.999      0.001      0.000     -0.003
 N1   C6 #7      H14   34    1    5    0     108.586      2.362      0.047      0.095      0.342
 H14  C6 #7      N1     5    1   34    0     108.586      2.362      0.001      0.000     -0.003
 H12  C6 #7      H13    5    1    5    0     110.909      2.073      0.001      0.001      0.115
 H13  C6 #7      H12    5    1    5    0     110.909      2.073      0.001      0.001      0.115
 H12  C6 #7      H14    5    1    5    0     110.405      1.569      0.001      0.000      0.115
 H14  C6 #7      H12    5    1    5    0     110.405      1.569      0.001      0.001      0.115
 H13  C6 #7      H14    5    1    5    0     110.350      1.514      0.001      0.000      0.115
 H14  C6 #7      H13    5    1    5    0     110.350      1.514      0.001      0.001      0.115
 N2   C7 #8      H15   34    1    5    0     108.390      2.166      0.052      0.096      0.342
 H15  C7 #8      N2     5    1   34    0     108.390      2.166      0.001      0.000     -0.003
 N2   C7 #8      H16   34    1    5    0     108.344      2.120      0.052      0.094      0.342
 H16  C7 #8      N2     5    1   34    0     108.344      2.120      0.001      0.000     -0.003
 N2   C7 #8      H17   34    1    5    0     108.335      2.111      0.052      0.094      0.342
 H17  C7 #8      N2     5    1   34    0     108.335      2.111      0.001      0.000     -0.003
 H15  C7 #8      H16    5    1    5    0     110.471      1.635      0.001      0.000      0.115
 H16  C7 #8      H15    5    1    5    0     110.471      1.635      0.001      0.000      0.115
 H15  C7 #8      H17    5    1    5    0     110.655      1.819      0.001      0.000      0.115
 H17  C7 #8      H15    5    1    5    0     110.655      1.819      0.001      0.001      0.115
 H16  C7 #8      H17    5    1    5    0     110.562      1.726      0.001      0.000      0.115
 H17  C7 #8      H16    5    1    5    0     110.562      1.726      0.001      0.001      0.115
 N2   C8 #9      H18   34    1    5    0     108.445      2.221      0.046      0.088      0.342
 H18  C8 #9      N2     5    1   34    0     108.445      2.221      0.001      0.000     -0.003
 N2   C8 #9      H19   34    1    5    0     108.352      2.128      0.046      0.085      0.342
 H19  C8 #9      N2     5    1   34    0     108.352      2.128      0.001      0.000     -0.003
 N2   C8 #9      H20   34    1    5    0     108.257      2.033      0.046      0.081      0.342
 H20  C8 #9      N2     5    1   34    0     108.257      2.033      0.001      0.000     -0.003
 H18  C8 #9      H19    5    1    5    0     110.414      1.578      0.001      0.000      0.115
 H19  C8 #9      H18    5    1    5    0     110.414      1.578      0.001      0.000      0.115
 H18  C8 #9      H20    5    1    5    0     110.452      1.616      0.001      0.000      0.115
 H20  C8 #9      H18    5    1    5    0     110.452      1.616      0.001      0.000      0.115
 H19  C8 #9      H20    5    1    5    0     110.837      2.001      0.001      0.001      0.115
 H20  C8 #9      H19    5    1    5    0     110.837      2.001      0.001      0.000      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.1349


 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
 ------------------------------------------------------------------------------------------------------
 N1   C1 #3      C2 #4      N2       34   1   1  34     5     -33.553     0.550   0.200  -0.800   1.500
 N1   C1 #3      C2 #4      H3       34   1   1   5     0      82.404    -0.044   0.692  -0.530   0.278
 N1   C1 #3      C2 #4      H4       34   1   1   5     0    -153.477     0.045   0.692  -0.530   0.278
 N1   C3 #5      N2 #2      C2       34   1  34   1     5      -3.298     0.197   0.000   0.000   0.198
 N1   C3 #5      N2 #2      C7       34   1  34   1     0     116.513     0.248   0.000   0.000   0.250
 N1   C3 #5      N2 #2      C8       34   1  34   1     0    -124.043     0.247   0.000   0.000   0.250
 N2   C2 #4      C1 #3      H1       34   1   1   5     0      82.036    -0.043   0.692  -0.530   0.278
 N2   C2 #4      C1 #3      H2       34   1   1   5     0    -153.336     0.045   0.692  -0.530   0.278
 N2   C3 #5      N1 #1      C1       34   1  34   1     5     -17.702     0.158   0.000   0.000   0.198
 N2   C3 #5      N1 #1      C5       34   1  34   1     0     102.533     0.201   0.000   0.000   0.250
 N2   C3 #5      N1 #1      C6       34   1  34   1     0    -137.731     0.200   0.000   0.000   0.250
 C1   N1 #1      C3 #5      H5        1  34   1   5     0     100.900     0.190   0.000   0.000   0.247
 C1   N1 #1      C3 #5      H6        1  34   1   5     0    -138.103     0.196   0.000   0.000   0.247
 C1   N1 #1      C5 #6      H9        1  34   1   5     0     -60.615     0.000   0.000   0.000   0.247
 C1   N1 #1      C5 #6      H10       1  34   1   5     0     179.468     0.000   0.000   0.000   0.247
 C1   N1 #1      C5 #6      H11       1  34   1   5     0      59.453     0.000   0.000   0.000   0.247
 C1   N1 #1      C6 #7      H12       1  34   1   5     0    -178.498     0.000   0.000   0.000   0.247
 C1   N1 #1      C6 #7      H13       1  34   1   5     0      61.204     0.000   0.000   0.000   0.247
 C1   N1 #1      C6 #7      H14       1  34   1   5     0     -58.596     0.000   0.000   0.000   0.247
 C1   C2 #4      N2 #2      C3        1   1  34   1     5      23.009     0.134   0.000   0.000   0.198
 C1   C2 #4      N2 #2      C7        1   1  34   1     0     -96.785     0.168   0.000   0.000   0.250
 C1   C2 #4      N2 #2      C8        1   1  34   1     0     144.040     0.163   0.000   0.000   0.250
 C2   N2 #2      C3 #5      H5        1  34   1   5     0    -122.037     0.246   0.000   0.000   0.247
 C2   N2 #2      C3 #5      H6        1  34   1   5     0     116.731     0.245   0.000   0.000   0.247
 C2   N2 #2      C7 #8      H15       1  34   1   5     0      58.013     0.001   0.000   0.000   0.247
 C2   N2 #2      C7 #8      H16       1  34   1   5     0     -61.889     0.001   0.000   0.000   0.247
 C2   N2 #2      C7 #8      H17       1  34   1   5     0     178.131     0.001   0.000   0.000   0.247
 C2   N2 #2      C8 #9      H18       1  34   1   5     0     -60.467     0.000   0.000   0.000   0.247
 C2   N2 #2      C8 #9      H19       1  34   1   5     0     179.664     0.000   0.000   0.000   0.247
 C2   N2 #2      C8 #9      H20       1  34   1   5     0      59.394     0.000   0.000   0.000   0.247
 C2   C1 #3      N1 #1      C3        1   1  34   1     5      31.923     0.089   0.000   0.000   0.198
 C2   C1 #3      N1 #1      C5        1   1  34   1     0     -88.209     0.113   0.000   0.000   0.250
 C2   C1 #3      N1 #1      C6        1   1  34   1     0     152.260     0.110   0.000   0.000   0.250
 C3   N1 #1      C1 #3      H1        1  34   1   5     0     -85.631     0.095   0.000   0.000   0.247
 C3   N1 #1      C1 #3      H2        1  34   1   5     0     154.435     0.095   0.000   0.000   0.247
 C3   N1 #1      C5 #6      H9        1  34   1   5     0    -177.664     0.001   0.000   0.000   0.247
 C3   N1 #1      C5 #6      H10       1  34   1   5     0      62.418     0.001   0.000   0.000   0.247
 C3   N1 #1      C5 #6      H11       1  34   1   5     0     -57.596     0.001   0.000   0.000   0.247
 C3   N1 #1      C6 #7      H12       1  34   1   5     0     -61.450     0.000   0.000   0.000   0.247
 C3   N1 #1      C6 #7      H13       1  34   1   5     0     178.251     0.001   0.000   0.000   0.247
 C3   N1 #1      C6 #7      H14       1  34   1   5     0      58.452     0.000   0.000   0.000   0.247
 C3   N2 #2      C2 #4      H3        1  34   1   5     0     -94.918     0.155   0.000   0.000   0.247
 C3   N2 #2      C2 #4      H4        1  34   1   5     0     145.433     0.153   0.000   0.000   0.247
 C3   N2 #2      C7 #8      H15       1  34   1   5     0     -59.627     0.000   0.000   0.000   0.247
 C3   N2 #2      C7 #8      H16       1  34   1   5     0    -179.529     0.000   0.000   0.000   0.247
 C3   N2 #2      C7 #8      H17       1  34   1   5     0      60.491     0.000   0.000   0.000   0.247
 C3   N2 #2      C8 #9      H18       1  34   1   5     0      57.936     0.001   0.000   0.000   0.247
 C3   N2 #2      C8 #9      H19       1  34   1   5     0     -61.934     0.001   0.000   0.000   0.247
 C3   N2 #2      C8 #9      H20       1  34   1   5     0     177.797     0.001   0.000   0.000   0.247
 C5   N1 #1      C1 #3      H1        1  34   1   5     0     154.237     0.096   0.000   0.000   0.247
 C5   N1 #1      C1 #3      H2        1  34   1   5     0      34.302     0.096   0.000   0.000   0.247
 C5   N1 #1      C3 #5      H5        1  34   1   5     0    -138.865     0.191   0.000   0.000   0.247
 C5   N1 #1      C3 #5      H6        1  34   1   5     0     -17.868     0.197   0.000   0.000   0.247
 C5   N1 #1      C6 #7      H12       1  34   1   5     0      60.073     0.000   0.000   0.000   0.247
 C5   N1 #1      C6 #7      H13       1  34   1   5     0     -60.226     0.000   0.000   0.000   0.247
 C5   N1 #1      C6 #7      H14       1  34   1   5     0     179.975     0.000   0.000   0.000   0.247
 C6   N1 #1      C1 #3      H1        1  34   1   5     0      34.706     0.093   0.000   0.000   0.247
 C6   N1 #1      C1 #3      H2        1  34   1   5     0     -85.228     0.093   0.000   0.000   0.247
 C6   N1 #1      C3 #5      H5        1  34   1   5     0     -19.129     0.190   0.000   0.000   0.247
 C6   N1 #1      C3 #5      H6        1  34   1   5     0     101.868     0.195   0.000   0.000   0.247
 C6   N1 #1      C5 #6      H9        1  34   1   5     0      60.619     0.000   0.000   0.000   0.247
 C6   N1 #1      C5 #6      H10       1  34   1   5     0     -59.299     0.000   0.000   0.000   0.247
 C6   N1 #1      C5 #6      H11       1  34   1   5     0    -179.314     0.000   0.000   0.000   0.247
 C7   N2 #2      C2 #4      H3        1  34   1   5     0     145.287     0.154   0.000   0.000   0.247
 C7   N2 #2      C2 #4      H4        1  34   1   5     0      25.638     0.151   0.000   0.000   0.247
 C7   N2 #2      C3 #5      H5        1  34   1   5     0      -2.226     0.246   0.000   0.000   0.247
 C7   N2 #2      C3 #5      H6        1  34   1   5     0    -123.458     0.245   0.000   0.000   0.247
 C7   N2 #2      C8 #9      H18       1  34   1   5     0     178.854     0.000   0.000   0.000   0.247
 C7   N2 #2      C8 #9      H19       1  34   1   5     0      58.985     0.000   0.000   0.000   0.247
 C7   N2 #2      C8 #9      H20       1  34   1   5     0     -61.285     0.000   0.000   0.000   0.247
 C8   N2 #2      C2 #4      H3        1  34   1   5     0      26.113     0.148   0.000   0.000   0.247
 C8   N2 #2      C2 #4      H4        1  34   1   5     0     -93.536     0.146   0.000   0.000   0.247
 C8   N2 #2      C3 #5      H5        1  34   1   5     0     117.219     0.246   0.000   0.000   0.247
 C8   N2 #2      C3 #5      H6        1  34   1   5     0      -4.014     0.244   0.000   0.000   0.247
 C8   N2 #2      C7 #8      H15       1  34   1   5     0     178.927     0.000   0.000   0.000   0.247
 C8   N2 #2      C7 #8      H16       1  34   1   5     0      59.024     0.000   0.000   0.000   0.247
 C8   N2 #2      C7 #8      H17       1  34   1   5     0     -60.956     0.000   0.000   0.000   0.247
 H1   C1 #3      C2 #4      H3        5   1   1   5     0    -162.007    -0.061   0.284  -1.386   0.314
 H1   C1 #3      C2 #4      H4        5   1   1   5     0     -37.888    -0.175   0.284  -1.386   0.314
 H2   C1 #3      C2 #4      H3        5   1   1   5     0     -37.379    -0.158   0.284  -1.386   0.314
 H2   C1 #3      C2 #4      H4        5   1   1   5     0      86.740    -1.101   0.284  -1.386   0.314

   TOTAL TORSION STRAIN ENERGY =     5.2080


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

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    24.413    20.053    46.574   -26.521     4.349     0.011

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C5 #6      N2 #2       3.357    0.081    0.461   -0.380  -37.215  3.914  0.070 
 C5 #6      C2 #4       3.174    0.353    0.903   -0.550   19.546  3.938  0.068 
 C6 #7      N2 #2       3.664   -0.054    0.161   -0.215  -34.136  3.914  0.070 
 C6 #7      C2 #4       3.728   -0.058    0.136   -0.194   16.680  3.938  0.068 
 C7 #8      N1 #1       3.489   -0.004    0.292   -0.295  -35.821  3.914  0.070 
 C7 #8      C1 #3       3.272    0.192    0.644   -0.452   18.970  3.938  0.068 
 C7 #8      C6 #7       4.328   -0.053    0.020   -0.073   19.189  3.938  0.068 
 C8 #9      N1 #1       3.561   -0.031    0.228   -0.259  -35.111  3.914  0.070 
 C8 #9      C1 #3       3.691   -0.054    0.153   -0.207   16.844  3.938  0.068 
 C8 #9      C5 #6       3.991   -0.067    0.057   -0.124   20.792  3.938  0.068 
 H1 #10     N2 #2       2.842    0.186    0.445   -0.258    0.000  3.563  0.030 
 H1 #10     C3 #5       2.848    0.200    0.456   -0.256    0.000  3.599  0.028 
 H1 #10     C5 #6       3.410   -0.024    0.055   -0.080    0.000  3.599  0.028 
 H1 #10     C6 #7       2.540    0.908    1.442   -0.533    0.000  3.599  0.028 
 H1 #10     C7 #8       3.186    0.003    0.127   -0.124    0.000  3.599  0.028 
 H2 #11     N2 #2       3.372   -0.026    0.060   -0.085    0.000  3.563  0.030 
 H2 #11     C3 #5       3.342   -0.020    0.071   -0.091    0.000  3.599  0.028 
 H2 #11     C5 #6       2.582    0.753    1.233   -0.480    0.000  3.599  0.028 
 H2 #11     C6 #7       2.968    0.094    0.290   -0.197    0.000  3.599  0.028 
 H3 #12     N1 #1       2.839    0.189    0.449   -0.260    0.000  3.563  0.030 
 H3 #12     C3 #5       2.959    0.100    0.300   -0.201    0.000  3.599  0.028 
 H3 #12     C5 #6       3.061    0.043    0.204   -0.161    0.000  3.599  0.028 
 H3 #12     C7 #8       3.375   -0.022    0.063   -0.085    0.000  3.599  0.028 
 H3 #12     C8 #9       2.503    1.064    1.650   -0.585    0.000  3.599  0.028 
 H3 #12     H1 #10      3.062   -0.021    0.015   -0.035    0.000  2.970  0.022 
 H3 #12     H2 #11      2.444    0.075    0.228   -0.153    0.000  2.970  0.022 
 H4 #13     N1 #1       3.363   -0.025    0.062   -0.087    0.000  3.563  0.030 
 H4 #13     C3 #5       3.329   -0.019    0.075   -0.093    0.000  3.599  0.028 
 H4 #13     C7 #8       2.532    0.939    1.482   -0.544    0.000  3.599  0.028 
 H4 #13     C8 #9       3.044    0.050    0.217   -0.167    0.000  3.599  0.028 
 H4 #13     H1 #10      2.440    0.078    0.233   -0.155    0.000  2.970  0.022 
 H4 #13     H2 #11      2.773   -0.016    0.051   -0.068    0.000  2.970  0.022 
 H5 #14     C1 #3       3.003    0.072    0.253   -0.182    0.000  3.599  0.028 
 H5 #14     C2 #4       3.192    0.002    0.124   -0.123    0.000  3.599  0.028 
 H5 #14     C5 #6       3.341   -0.020    0.072   -0.091    0.000  3.599  0.028 
 H5 #14     C6 #7       2.483    1.156    1.772   -0.615    0.000  3.599  0.028 
 H5 #14     C7 #8       2.435    1.413    2.110   -0.697    0.000  3.599  0.028 
 H5 #14     C8 #9       3.210   -0.002    0.116   -0.118    0.000  3.599  0.028 
 H5 #14     H1 #10      3.054   -0.021    0.015   -0.036    0.000  2.970  0.022 
 H6 #15     C1 #3       3.277   -0.013    0.091   -0.104    0.000  3.599  0.028 
 H6 #15     C2 #4       3.166    0.008    0.137   -0.129    0.000  3.599  0.028 
 H6 #15     C5 #6       2.483    1.160    1.777   -0.617    0.000  3.599  0.028 
 H6 #15     C6 #7       3.096    0.029    0.178   -0.149    0.000  3.599  0.028 
 H6 #15     C7 #8       3.259   -0.010    0.097   -0.107    0.000  3.599  0.028 
 H6 #15     C8 #9       2.477    1.188    1.814   -0.626    0.000  3.599  0.028 
 H9 #16     C1 #3       2.743    0.353    0.679   -0.327    0.000  3.599  0.028 
 H9 #16     C2 #4       3.689   -0.027    0.020   -0.048    0.000  3.599  0.028 
 H9 #16     C3 #5       3.431   -0.025    0.051   -0.077    0.000  3.599  0.028 
 H9 #16     C6 #7       2.681    0.478    0.856   -0.378    0.000  3.599  0.028 
 H9 #16     H2 #11      2.381    0.123    0.304   -0.181    0.000  2.970  0.022 
 H10 #17    C1 #3       3.456   -0.026    0.047   -0.073    0.000  3.599  0.028 
 H10 #17    C3 #5       2.739    0.359    0.688   -0.329    0.000  3.599  0.028 
 H10 #17    C6 #7       2.670    0.503    0.891   -0.388    0.000  3.599  0.028 
 H10 #17    H6 #15      2.374    0.130    0.314   -0.184    0.000  2.970  0.022 
 H11 #18    N2 #2       3.140    0.007    0.142   -0.135    0.000  3.563  0.030 
 H11 #18    C1 #3       2.738    0.360    0.690   -0.330    0.000  3.599  0.028 
 H11 #18    C2 #4       2.876    0.170    0.411   -0.241    0.000  3.599  0.028 
 H11 #18    C3 #5       2.705    0.425    0.781   -0.357    0.000  3.599  0.028 
 H11 #18    C6 #7       3.421   -0.025    0.053   -0.078    0.000  3.599  0.028 
 H11 #18    C8 #9       3.423   -0.025    0.053   -0.078    0.000  3.599  0.028 
 H11 #18    H2 #11      2.775   -0.016    0.051   -0.067    0.000  2.970  0.022 
 H11 #18    H3 #12      2.421    0.091    0.254   -0.163    0.000  2.970  0.022 
 H11 #18    H6 #15      2.544    0.026    0.144   -0.118    0.000  2.970  0.022 
 H12 #19    C1 #3       3.450   -0.026    0.048   -0.074    0.000  3.599  0.028 
 H12 #19    C3 #5       2.733    0.370    0.704   -0.334    0.000  3.599  0.028 
 H12 #19    C5 #6       2.674    0.492    0.876   -0.384    0.000  3.599  0.028 
 H12 #19    H5 #14      2.605    0.008    0.109   -0.101    0.000  2.970  0.022 
 H12 #19    H6 #15      2.988   -0.022    0.020   -0.041    0.000  2.970  0.022 
 H12 #19    H9 #16      3.018   -0.021    0.018   -0.039    0.000  2.970  0.022 
 H12 #19    H10 #17     2.407    0.102    0.270   -0.169    0.000  2.970  0.022 
 H13 #20    C1 #3       2.737    0.363    0.693   -0.331    0.000  3.599  0.028 
 H13 #20    C3 #5       3.431   -0.025    0.051   -0.077    0.000  3.599  0.028 
 H13 #20    C5 #6       2.675    0.492    0.875   -0.383    0.000  3.599  0.028 
 H13 #20    H1 #10      2.761   -0.015    0.054   -0.069    0.000  2.970  0.022 
 H13 #20    H2 #11      2.788   -0.017    0.048   -0.065    0.000  2.970  0.022 
 H13 #20    H9 #16      2.419    0.092    0.256   -0.164    0.000  2.970  0.022 
 H13 #20    H10 #17     3.003   -0.021    0.019   -0.040    0.000  2.970  0.022 
 H14 #21    N2 #2       3.687   -0.028    0.019   -0.048    0.000  3.563  0.030 
 H14 #21    C1 #3       2.721    0.392    0.736   -0.343    0.000  3.599  0.028 
 H14 #21    C2 #4       3.852   -0.024    0.012   -0.036    0.000  3.599  0.028 
 H14 #21    C3 #5       2.714    0.407    0.757   -0.350    0.000  3.599  0.028 
 H14 #21    C5 #6       3.422   -0.025    0.053   -0.078    0.000  3.599  0.028 
 H14 #21    H1 #10      2.312    0.199    0.417   -0.219    0.000  2.970  0.022 
 H14 #21    H5 #14      2.322    0.187    0.400   -0.213    0.000  2.970  0.022 
 H15 #22    N1 #1       3.364   -0.025    0.062   -0.087    0.000  3.563  0.030 
 H15 #22    C1 #3       3.008    0.069    0.250   -0.180    0.000  3.599  0.028 
 H15 #22    C2 #4       2.715    0.405    0.754   -0.349    0.000  3.599  0.028 
 H15 #22    C3 #5       2.712    0.411    0.762   -0.351    0.000  3.599  0.028 
 H15 #22    C6 #7       3.890   -0.023    0.010   -0.034    0.000  3.599  0.028 
 H15 #22    C8 #9       3.420   -0.025    0.053   -0.078    0.000  3.599  0.028 
 H15 #22    H1 #10      2.571    0.017    0.128   -0.110    0.000  2.970  0.022 
 H15 #22    H4 #13      2.643    0.000    0.092   -0.092    0.000  2.970  0.022 
 H15 #22    H5 #14      2.412    0.098    0.265   -0.167    0.000  2.970  0.022 
 H16 #23    C1 #3       3.809   -0.025    0.013   -0.039    0.000  3.599  0.028 
 H16 #23    C2 #4       2.746    0.347    0.670   -0.324    0.000  3.599  0.028 
 H16 #23    C3 #5       3.432   -0.025    0.051   -0.077    0.000  3.599  0.028 
 H16 #23    C8 #9       2.669    0.506    0.895   -0.389    0.000  3.599  0.028 
 H16 #23    H4 #13      2.375    0.129    0.313   -0.184    0.000  2.970  0.022 
 H17 #24    C2 #4       3.455   -0.026    0.047   -0.073    0.000  3.599  0.028 
 H17 #24    C3 #5       2.718    0.399    0.744   -0.346    0.000  3.599  0.028 
 H17 #24    C8 #9       2.685    0.468    0.842   -0.374    0.000  3.599  0.028 
 H17 #24    H5 #14      2.393    0.113    0.289   -0.175    0.000  2.970  0.022 
 H18 #25    N1 #1       3.486   -0.029    0.039   -0.069    0.000  3.563  0.030 
 H18 #25    C1 #3       3.762   -0.026    0.016   -0.042    0.000  3.599  0.028 
 H18 #25    C2 #4       2.738    0.361    0.691   -0.330    0.000  3.599  0.028 
 H18 #25    C3 #5       2.710    0.414    0.767   -0.352    0.000  3.599  0.028 
 H18 #25    C5 #6       3.477   -0.027    0.043   -0.070    0.000  3.599  0.028 
 H18 #25    C7 #8       3.422   -0.025    0.053   -0.078    0.000  3.599  0.028 
 H18 #25    H3 #12      2.326    0.181    0.392   -0.210    0.000  2.970  0.022 
 H18 #25    H6 #15      2.392    0.114    0.290   -0.176    0.000  2.970  0.022 
 H18 #25    H11 #18     2.712   -0.011    0.067   -0.078    0.000  2.970  0.022 
 H19 #26    C2 #4       3.455   -0.026    0.047   -0.073    0.000  3.599  0.028 
 H19 #26    C3 #5       2.741    0.355    0.683   -0.328    0.000  3.599  0.028 
 H19 #26    C7 #8       2.667    0.510    0.900   -0.390    0.000  3.599  0.028 
 H19 #26    H6 #15      2.498    0.045    0.178   -0.133    0.000  2.970  0.022 
 H19 #26    H16 #23     2.986   -0.022    0.020   -0.042    0.000  2.970  0.022 
 H19 #26    H17 #24     2.415    0.096    0.261   -0.165    0.000  2.970  0.022 
 H20 #27    C2 #4       2.726    0.383    0.722   -0.339    0.000  3.599  0.028 
 H20 #27    C3 #5       3.436   -0.026    0.051   -0.076    0.000  3.599  0.028 
 H20 #27    C7 #8       2.685    0.467    0.841   -0.374    0.000  3.599  0.028 
 H20 #27    H3 #12      2.642    0.000    0.092   -0.093    0.000  2.970  0.022 
 H20 #27    H4 #13      2.883   -0.021    0.031   -0.052    0.000  2.970  0.022 
 H20 #27    H16 #23     2.417    0.094    0.259   -0.165    0.000  2.970  0.022 
 H20 #27    H17 #24     3.039   -0.021    0.016   -0.037    0.000  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


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

 New Subject Molecule:
                                                                       9832115511

 
 
 New Structure Name/Conformational Index: CORDOC

 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>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 S1 #1        18    CL1 #2       12    C1 #3         1    C2 #4         1
 C3 #5         3    C4 #6        37    C5 #7        37    C6 #8        37
 C7 #9        37    C8 #10       37    C9 #11       37    O1 #12       32
 O2 #13       32    O3 #14        7    H11 #15       5    H12 #16       5
 H13 #17       5    H21 #18       5    H51 #19       5    H61 #20       5
 H71 #21       5    H81 #22       5    H91 #23       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 S1 #1       SO2    CL1 #2      CL     C1 #3       CR     C2 #4       CR  
 C3 #5       C=OR   C4 #6       CB     C5 #7       CB     C6 #8       CB  
 C7 #9       CB     C8 #10      CB     C9 #11      CB     O1 #12      O2S 
 O2 #13      O2S    O3 #14      O=CR   H11 #15     HC     H12 #16     HC  
 H13 #17     HC     H21 #18     HC     H51 #19     HC     H61 #20     HC  
 H71 #21     HC     H81 #22     HC     H91 #23     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 S1 #1      1.090    CL1 #2    -0.290    C1 #3      0.105    C2 #4      0.456
 C3 #5      0.423    C4 #6      0.086    C5 #7     -0.150    C6 #8     -0.150
 C7 #9     -0.150    C8 #10    -0.150    C9 #11    -0.150    O1 #12    -0.650
 O2 #13    -0.650    O3 #14    -0.570    H11 #15    0.000    H12 #16    0.000
 H13 #17    0.000    H21 #18    0.000    H51 #19    0.150    H61 #20    0.150
 H71 #21    0.150    H81 #22    0.150    H91 #23    0.150
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 S1 #1      0.000    CL1 #2     0.000    C1 #3      0.000    C2 #4      0.000
 C3 #5      0.000    C4 #6      0.000    C5 #7      0.000    C6 #8      0.000
 C7 #9      0.000    C8 #10     0.000    C9 #11     0.000    O1 #12     0.000
 O2 #13     0.000    O3 #14     0.000    H11 #15    0.000    H12 #16    0.000
 H13 #17    0.000    H21 #18    0.000    H51 #19    0.000    H61 #20    0.000
 H71 #21    0.000    H81 #22    0.000    H91 #23    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     57.69573
 
 Bond Stretching          1.99817
 Angle Bending            4.84523
 Out-of-Plane Bending     0.03195
 Stretch-Bend             0.73867
 Bond Torsion
     Rotatable Bonds      6.01268
     Ring Bonds           0.02143
     Total Torsion        6.03411
 Nonbonded
     vdW Repulsion       47.54859
     vdW Attraction     -26.25878
     Net vdW             21.28981
 Electrostatic           22.75778
 
     RMS gradient =  1.32E-02 Kcal/A
 OPTIMOL>  # anal
 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 #3         18    1     0      1.780    1.772    0.008     0.015     3.258
 S1 #1      C2 #4         18    1     0      1.790    1.772    0.018     0.072     3.258
 S1 #1      O1 #12        18   32     0      1.454    1.450    0.004     0.014    10.748
 S1 #1      O2 #13        18   32     0      1.451    1.450    0.001     0.000    10.748
 CL1 #2     C2 #4         12    1     0      1.787    1.773    0.014     0.039     2.974
 C1 #3      H11 #15        1    5     0      1.091    1.093   -0.002     0.002     4.766
 C1 #3      H12 #16        1    5     0      1.093    1.093    0.000     0.000     4.766
 C1 #3      H13 #17        1    5     0      1.092    1.093   -0.001     0.001     4.766
 C2 #4      C3 #5          1    3     0      1.514    1.492    0.022     0.142     4.190
 C2 #4      H21 #18        1    5     0      1.092    1.093   -0.001     0.001     4.766
 C3 #5      C4 #6          3   37     1      1.492    1.457    0.035     0.360     4.488
 C3 #5      O3 #14         3    7     0      1.232    1.222    0.010     0.099    12.950
 C4 #6      C5 #7         37   37     0      1.399    1.374    0.025     0.242     5.573
 C4 #6      C9 #11        37   37     0      1.402    1.374    0.028     0.296     5.573
 C5 #7      C6 #8         37   37     0      1.398    1.374    0.024     0.217     5.573
 C5 #7      H51 #19       37    5     0      1.085    1.084    0.001     0.001     5.306
 C6 #8      C7 #9         37   37     0      1.394    1.374    0.020     0.159     5.573
 C6 #8      H61 #20       37    5     0      1.088    1.084    0.004     0.005     5.306
 C7 #9      C8 #10        37   37     0      1.393    1.374    0.019     0.140     5.573
 C7 #9      H71 #21       37    5     0      1.087    1.084    0.003     0.005     5.306
 C8 #10     C9 #11        37   37     0      1.395    1.374    0.021     0.175     5.573
 C8 #10     H81 #22       37    5     0      1.087    1.084    0.003     0.004     5.306
 C9 #11     H91 #23       37    5     0      1.089    1.084    0.005     0.010     5.306

      TOTAL BOND STRAIN ENERGY =     1.9982


 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      C2     1   18    1    0     105.961    101.166      4.795      0.599      1.230
 C1   S1 #1      O1     1   18   32    0     105.444    107.066     -1.622      0.084      1.446
 C1   S1 #1      O2     1   18   32    0     107.238    107.066      0.172      0.001      1.446
 C2   S1 #1      O1     1   18   32    0     107.352    107.066      0.286      0.003      1.446
 C2   S1 #1      O2     1   18   32    0     110.007    107.066      2.941      0.268      1.446
 O1   S1 #1      O2    32   18   32    0     119.944    120.924     -0.980      0.033      1.569
 S1   C1 #3      H11   18    1    5    0     109.914    106.855      3.059      0.133      0.663
 S1   C1 #3      H12   18    1    5    0     107.735    106.855      0.880      0.011      0.663
 S1   C1 #3      H13   18    1    5    0     108.973    106.855      2.118      0.064      0.663
 H11  C1 #3      H12    5    1    5    0     109.120    108.836      0.284      0.001      0.516
 H11  C1 #3      H13    5    1    5    0     111.457    108.836      2.621      0.076      0.516
 H12  C1 #3      H13    5    1    5    0     109.565    108.836      0.729      0.006      0.516
 S1   C2 #4      CL1   18    1   12    0     109.944    104.827      5.117      0.719      1.299
 S1   C2 #4      C3    18    1    3    0     110.089    108.119      1.970      0.094      1.120
 S1   C2 #4      H21   18    1    5    0     108.896    106.855      2.041      0.060      0.663
 CL1  C2 #4      C3    12    1    3    0     110.359    106.064      4.295      0.446      1.136
 CL1  C2 #4      H21   12    1    5    0     106.326    108.162     -1.836      0.052      0.698
 C3   C2 #4      H21    3    1    5    0     111.150    108.385      2.765      0.107      0.650
 C2   C3 #5      C4     1    3   37    1     119.627    115.191      4.436      0.439      1.051
 C2   C3 #5      O3     1    3    7    0     123.500    124.410     -0.910      0.017      0.938
 C4   C3 #5      O3    37    3    7    1     116.842    119.968     -3.126      0.161      0.734
 C3   C4 #6      C5     3   37   37    1     122.583    114.475      8.108      1.085      0.798
 C3   C4 #6      C9     3   37   37    1     117.886    114.475      3.411      0.199      0.798
 C5   C4 #6      C9    37   37   37    0     119.504    119.977     -0.473      0.003      0.669
 C4   C5 #7      C6    37   37   37    0     119.904    119.977     -0.073      0.000      0.669
 C4   C5 #7      H51   37   37    5    0     122.273    120.571      1.702      0.035      0.563
 C6   C5 #7      H51   37   37    5    0     117.824    120.571     -2.747      0.095      0.563
 C5   C6 #8      C7    37   37   37    0     120.289    119.977      0.312      0.001      0.669
 C5   C6 #8      H61   37   37    5    0     119.982    120.571     -0.589      0.004      0.563
 C7   C6 #8      H61   37   37    5    0     119.728    120.571     -0.843      0.009      0.563
 C6   C7 #9      C8    37   37   37    0     120.018    119.977      0.041      0.000      0.669
 C6   C7 #9      H71   37   37    5    0     120.031    120.571     -0.540      0.004      0.563
 C8   C7 #9      H71   37   37    5    0     119.951    120.571     -0.620      0.005      0.563
 C7   C8 #10     C9    37   37   37    0     119.924    119.977     -0.053      0.000      0.669
 C7   C8 #10     H81   37   37    5    0     120.134    120.571     -0.437      0.002      0.563
 C9   C8 #10     H81   37   37    5    0     119.942    120.571     -0.629      0.005      0.563
 C4   C9 #11     C8    37   37   37    0     120.350    119.977      0.373      0.002      0.669
 C4   C9 #11     H91   37   37    5    0     120.346    120.571     -0.225      0.001      0.563
 C8   C9 #11     H91   37   37    5    0     119.304    120.571     -1.267      0.020      0.563

     TOTAL ANGLE STRAIN ENERGY =     4.8452


 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      C2     1   18    1    0     105.961      4.795      0.008      0.002      0.023
 C2   S1 #1      C1     1   18    1    0     105.961      4.795      0.018      0.005      0.023
 C1   S1 #1      O1     1   18   32    0     105.444     -1.622      0.008      0.003     -0.091
 O1   S1 #1      C1    32   18    1    0     105.444     -1.622      0.004     -0.007      0.390
 C1   S1 #1      O2     1   18   32    0     107.238      0.172      0.008      0.000     -0.091
 O2   S1 #1      C1    32   18    1    0     107.238      0.172      0.001      0.000      0.390
 C2   S1 #1      O1     1   18   32    0     107.352      0.286      0.018     -0.001     -0.091
 O1   S1 #1      C2    32   18    1    0     107.352      0.286      0.004      0.001      0.390
 C2   S1 #1      O2     1   18   32    0     110.007      2.941      0.018     -0.012     -0.091
 O2   S1 #1      C2    32   18    1    0     110.007      2.941      0.001      0.002      0.390
 O1   S1 #1      O2    32   18   32    0     119.944     -0.980      0.004     -0.004      0.404
 O2   S1 #1      O1    32   18   32    0     119.944     -0.980      0.001     -0.001      0.404
 S1   C1 #3      H11   18    1    5    0     109.914      3.059      0.008      0.014      0.218
 H11  C1 #3      S1     5    1   18    0     109.914      3.059     -0.002     -0.002      0.121
 S1   C1 #3      H12   18    1    5    0     107.735      0.880      0.008      0.004      0.218
 H12  C1 #3      S1     5    1   18    0     107.735      0.880      0.000      0.000      0.121
 S1   C1 #3      H13   18    1    5    0     108.973      2.118      0.008      0.009      0.218
 H13  C1 #3      S1     5    1   18    0     108.973      2.118     -0.001     -0.001      0.121
 H11  C1 #3      H12    5    1    5    0     109.120      0.284     -0.002      0.000      0.115
 H12  C1 #3      H11    5    1    5    0     109.120      0.284      0.000      0.000      0.115
 H11  C1 #3      H13    5    1    5    0     111.457      2.621     -0.002     -0.002      0.115
 H13  C1 #3      H11    5    1    5    0     111.457      2.621     -0.001     -0.001      0.115
 H12  C1 #3      H13    5    1    5    0     109.565      0.729      0.000      0.000      0.115
 H13  C1 #3      H12    5    1    5    0     109.565      0.729     -0.001      0.000      0.115
 S1   C2 #4      CL1   18    1   12    0     109.944      5.117      0.018      0.115      0.500
 CL1  C2 #4      S1    12    1   18    0     109.944      5.117      0.014      0.088      0.500
 S1   C2 #4      C3    18    1    3    0     110.089      1.970      0.018      0.044      0.500
 C3   C2 #4      S1     3    1   18    0     110.089      1.970      0.022      0.033      0.300
 S1   C2 #4      H21   18    1    5    0     108.896      2.041      0.018      0.020      0.218
 H21  C2 #4      S1     5    1   18    0     108.896      2.041     -0.001     -0.001      0.121
 CL1  C2 #4      C3    12    1    3    0     110.359      4.295      0.014      0.074      0.500
 C3   C2 #4      CL1    3    1   12    0     110.359      4.295      0.022      0.072      0.300
 CL1  C2 #4      H21   12    1    5    0     106.326     -1.836      0.014     -0.024      0.380
 H21  C2 #4      CL1    5    1   12    0     106.326     -1.836     -0.001      0.000     -0.018
 C3   C2 #4      H21    3    1    5    0     111.150      2.765      0.022      0.024      0.157
 H21  C2 #4      C3     5    1    3    0     111.150      2.765     -0.001     -0.001      0.115
 C2   C3 #5      C4     1    3   37    2     119.627      4.436      0.022      0.054      0.217
 C4   C3 #5      C2    37    3    1    2     119.627      4.436      0.035      0.080      0.207
 C2   C3 #5      O3     1    3    7    0     123.500     -0.910      0.022     -0.008      0.154
 O3   C3 #5      C2     7    3    1    0     123.500     -0.910      0.010     -0.020      0.856
 C4   C3 #5      O3    37    3    7    2     116.842     -3.126      0.035     -0.002      0.007
 O3   C3 #5      C4     7    3   37    2     116.842     -3.126      0.010     -0.058      0.707
 C3   C4 #6      C5     3   37   37    1     122.583      8.108      0.035      0.126      0.179
 C5   C4 #6      C3    37   37    3    1     122.583      8.108      0.025      0.111      0.217
 C3   C4 #6      C9     3   37   37    1     117.886      3.411      0.035      0.053      0.179
 C9   C4 #6      C3    37   37    3    1     117.886      3.411      0.028      0.052      0.217
 C5   C4 #6      C9    37   37   37    0     119.504     -0.473      0.025      0.012     -0.411
 C9   C4 #6      C5    37   37   37    0     119.504     -0.473      0.028      0.014     -0.411
 C4   C5 #7      C6    37   37   37    0     119.904     -0.073      0.025      0.002     -0.411
 C6   C5 #7      C4    37   37   37    0     119.904     -0.073      0.024      0.002     -0.411
 C4   C5 #7      H51   37   37    5    0     122.273      1.702      0.025      0.027      0.250
 H51  C5 #7      C4     5   37   37    0     122.273      1.702      0.001      0.001      0.279
 C6   C5 #7      H51   37   37    5    0     117.824     -2.747      0.024     -0.041      0.250
 H51  C5 #7      C6     5   37   37    0     117.824     -2.747      0.001     -0.002      0.279
 C5   C6 #8      C7    37   37   37    0     120.289      0.312      0.024     -0.008     -0.411
 C7   C6 #8      C5    37   37   37    0     120.289      0.312      0.020     -0.007     -0.411
 C5   C6 #8      H61   37   37    5    0     119.982     -0.589      0.024     -0.009      0.250
 H61  C6 #8      C5     5   37   37    0     119.982     -0.589      0.004     -0.002      0.279
 C7   C6 #8      H61   37   37    5    0     119.728     -0.843      0.020     -0.011      0.250
 H61  C6 #8      C7     5   37   37    0     119.728     -0.843      0.004     -0.002      0.279
 C6   C7 #9      C8    37   37   37    0     120.018      0.041      0.020     -0.001     -0.411
 C8   C7 #9      C6    37   37   37    0     120.018      0.041      0.019     -0.001     -0.411
 C6   C7 #9      H71   37   37    5    0     120.031     -0.540      0.020     -0.007      0.250
 H71  C7 #9      C6     5   37   37    0     120.031     -0.540      0.003     -0.001      0.279
 C8   C7 #9      H71   37   37    5    0     119.951     -0.620      0.019     -0.007      0.250
 H71  C7 #9      C8     5   37   37    0     119.951     -0.620      0.003     -0.001      0.279
 C7   C8 #10     C9    37   37   37    0     119.924     -0.053      0.019      0.001     -0.411
 C9   C8 #10     C7    37   37   37    0     119.924     -0.053      0.021      0.001     -0.411
 C7   C8 #10     H81   37   37    5    0     120.134     -0.437      0.019     -0.005      0.250
 H81  C8 #10     C7     5   37   37    0     120.134     -0.437      0.003     -0.001      0.279
 C9   C8 #10     H81   37   37    5    0     119.942     -0.629      0.021     -0.008      0.250
 H81  C8 #10     C9     5   37   37    0     119.942     -0.629      0.003     -0.001      0.279
 C4   C9 #11     C8    37   37   37    0     120.350      0.373      0.028     -0.011     -0.411
 C8   C9 #11     C4    37   37   37    0     120.350      0.373      0.021     -0.008     -0.411
 C4   C9 #11     H91   37   37    5    0     120.346     -0.225      0.028     -0.004      0.250
 H91  C9 #11     C4     5   37   37    0     120.346     -0.225      0.005     -0.001      0.279
 C8   C9 #11     H91   37   37    5    0     119.304     -1.267      0.021     -0.017      0.250
 H91  C9 #11     C8     5   37   37    0     119.304     -1.267      0.005     -0.004      0.279

     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
 --------------------------------------------------------------------------------
 C2   C3   C4   O3 #14         1  3 37  7        -1.722       0.009      0.138
 C2   C3   O3   C4 #6          1  3  7 37         1.795       0.010      0.138
 C4   C3   O3   C2 #4         37  3  7  1        -1.678       0.009      0.138
 C3   C4   C5   C9 #11         3 37 37 37        -1.654       0.002      0.027
 C3   C4   C9   C5 #7          3 37 37 37         1.577       0.001      0.027
 C5   C4   C9   C3 #5         37 37 37  3        -1.601       0.002      0.027
 C4   C5   C6   H51 #19       37 37 37  5         0.112       0.000      0.015
 C4   C5   H51  C6 #8         37 37  5 37        -0.115       0.000      0.015
 C6   C5   H51  C4 #6         37 37  5 37         0.110       0.000      0.015
 C5   C6   C7   H61 #20       37 37 37  5        -0.112       0.000      0.015
 C5   C6   H61  C7 #9         37 37  5 37         0.111       0.000      0.015
 C7   C6   H61  C5 #7         37 37  5 37        -0.111       0.000      0.015
 C6   C7   C8   H71 #21       37 37 37  5         0.000       0.000      0.015
 C6   C7   H71  C8 #10        37 37  5 37         0.000       0.000      0.015
 C8   C7   H71  C6 #8         37 37  5 37         0.000       0.000      0.015
 C7   C8   C9   H81 #22       37 37 37  5         0.000       0.000      0.015
 C7   C8   H81  C9 #11        37 37  5 37         0.000       0.000      0.015
 C9   C8   H81  C7 #9         37 37  5 37         0.000       0.000      0.015
 C4   C9   C8   H91 #23       37 37 37  5         0.269       0.000      0.015
 C4   C9   H91  C8 #10        37 37  5 37        -0.269       0.000      0.015
 C8   C9   H91  C4 #6         37 37  5 37         0.266       0.000      0.015

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0319


 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   C2 #4      C3 #5      C4       18   1   3  37     2      64.294     0.410   0.000   0.500   0.350
 S1   C2 #4      C3 #5      O3       18   1   3   7     0    -117.772     0.712   0.000   0.400   0.400
 CL1  C2 #4      S1 #1      C1       12   1  18   1     0      40.383     0.024   0.000   0.000   0.100
 CL1  C2 #4      S1 #1      O1       12   1  18  32     0     152.689     0.043   0.000   0.000   0.100
 CL1  C2 #4      S1 #1      O2       12   1  18  32     0     -75.221     0.015   0.000   0.000   0.100
 CL1  C2 #4      C3 #5      C4       12   1   3  37     2    -174.165     0.013   0.000   0.500   0.350
 CL1  C2 #4      C3 #5      O3       12   1   3   7     0       3.770     0.398   0.000   0.400   0.400
 C1   S1 #1      C2 #4      C3        1  18   1   3     0     162.171     0.020   0.000   0.000   0.100
 C1   S1 #1      C2 #4      H21       1  18   1   5     0     -75.739     0.000   0.000   0.000   0.000
 C2   S1 #1      C1 #3      H11       1  18   1   5     0     -71.644     0.000   0.000   0.000   0.000
 C2   S1 #1      C1 #3      H12       1  18   1   5     0     169.565     0.000   0.000   0.000   0.000
 C2   S1 #1      C1 #3      H13       1  18   1   5     0      50.766     0.000   0.000   0.000   0.000
 C2   C3 #5      C4 #6      C5        1   3  37  37     1      31.912     0.678   0.000   2.428   0.000
 C2   C3 #5      C4 #6      C9        1   3  37  37     1    -149.959     0.609   0.000   2.428   0.000
 C3   C2 #4      S1 #1      O1        3   1  18  32     0     -85.523     0.038   0.000   0.000   0.100
 C3   C2 #4      S1 #1      O2        3   1  18  32     0      46.568     0.012   0.000   0.000   0.100
 C3   C4 #6      C5 #7      C6        3  37  37  37     0     179.320     0.001   0.000   7.000   0.000
 C3   C4 #6      C5 #7      H51       3  37  37   5     0      -0.548     0.001   0.000   7.000   0.000
 C3   C4 #6      C9 #11     C8        3  37  37  37     0    -179.340     0.001   0.000   7.000   0.000
 C3   C4 #6      C9 #11     H91       3  37  37   5     0       0.971     0.002   0.000   7.000   0.000
 C4   C3 #5      C2 #4      H21      37   3   1   5     2     -56.451     0.000   0.000   0.000   0.056
 C4   C5 #7      C6 #8      C7       37  37  37  37     0      -0.550     0.001   0.000   7.000   0.000
 C4   C5 #7      C6 #8      H61      37  37  37   5     0     179.321     0.001   0.000   7.000   0.000
 C4   C9 #11     C8 #10     C7       37  37  37  37     0       0.404     0.000   0.000   7.000   0.000
 C4   C9 #11     C8 #10     H81      37  37  37   5     0    -179.531     0.000   0.000   7.000   0.000
 C5   C4 #6      C3 #5      O3       37  37   3   7     1    -146.157     0.700   0.000   2.256   0.000
 C5   C4 #6      C9 #11     C8       37  37  37  37     0      -1.152     0.003   0.000   7.000   0.000
 C5   C4 #6      C9 #11     H91      37  37  37   5     0     179.159     0.002   0.000   7.000   0.000
 C5   C6 #8      C7 #9      C8       37  37  37  37     0      -0.205     0.000   0.000   7.000   0.000
 C5   C6 #8      C7 #9      H71      37  37  37   5     0     179.846     0.000   0.000   7.000   0.000
 C6   C5 #7      C4 #6      C9       37  37  37  37     0       1.220     0.003   0.000   7.000   0.000
 C6   C7 #9      C8 #10     C9       37  37  37  37     0       0.277     0.000   0.000   7.000   0.000
 C6   C7 #9      C8 #10     H81      37  37  37   5     0    -179.788     0.000   0.000   7.000   0.000
 C7   C6 #8      C5 #7      H51      37  37  37   5     0     179.324     0.001   0.000   7.000   0.000
 C7   C8 #10     C9 #11     H91      37  37  37   5     0    -179.904     0.000   0.000   7.000   0.000
 C8   C7 #9      C6 #8      H61      37  37  37   5     0     179.924     0.000   0.000   7.000   0.000
 C9   C4 #6      C3 #5      O3       37  37   3   7     1      31.971     0.632   0.000   2.256   0.000
 C9   C4 #6      C5 #7      H51      37  37  37   5     0    -178.648     0.004   0.000   7.000   0.000
 C9   C8 #10     C7 #9      H71      37  37  37   5     0    -179.773     0.000   0.000   7.000   0.000
 O1   S1 #1      C1 #3      H11      32  18   1   5     0     174.726     0.012   0.000   0.585   0.388
 O1   S1 #1      C1 #3      H12      32  18   1   5     0      55.934     0.406   0.000   0.585   0.388
 O1   S1 #1      C1 #3      H13      32  18   1   5     0     -62.865     0.465   0.000   0.585   0.388
 O1   S1 #1      C2 #4      H21      32  18   1   5     0      36.567     0.336   0.000   0.585   0.388
 O2   S1 #1      C1 #3      H11      32  18   1   5     0      45.828     0.352   0.000   0.585   0.388
 O2   S1 #1      C1 #3      H12      32  18   1   5     0     -72.963     0.578   0.000   0.585   0.388
 O2   S1 #1      C1 #3      H13      32  18   1   5     0     168.238     0.060   0.000   0.585   0.388
 O2   S1 #1      C2 #4      H21      32  18   1   5     0     168.657     0.056   0.000   0.585   0.388
 O3   C3 #5      C2 #4      H21       7   3   1   5     0     121.484    -0.558   0.659  -1.407   0.308
 H51  C5 #7      C6 #8      H61       5  37  37   5     0      -0.805     0.001   0.000   7.000   0.000
 H61  C6 #8      C7 #9      H71       5  37  37   5     0      -0.026     0.000   0.000   7.000   0.000
 H71  C7 #9      C8 #10     H81       5  37  37   5     0       0.162     0.000   0.000   7.000   0.000
 H81  C8 #10     C9 #11     H91       5  37  37   5     0       0.161     0.000   0.000   7.000   0.000

   TOTAL TORSION STRAIN ENERGY =     6.0341


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

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    50.060    21.290    47.549   -26.259    22.758     6.013

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C1 #3      CL1 #2      3.117    1.315    2.723   -1.408   -2.399  4.017  0.136 
 C3 #5      C1 #3       4.174   -0.062    0.034   -0.096    2.622  3.961  0.068 
 C4 #6      S1 #1       3.291    0.749    1.860   -1.111    7.001  4.100  0.133 
 C4 #6      CL1 #2      4.131   -0.136    0.141   -0.278   -1.489  4.142  0.136 
 C5 #7      S1 #1       3.624    0.021    0.618   -0.597  -14.774  4.100  0.133 
 C5 #7      CL1 #2      4.771   -0.086    0.021   -0.108    2.996  4.142  0.136 
 C5 #7      C2 #4       3.074    0.960    1.785   -0.826   -5.455  4.075  0.067 
 C6 #8      S1 #1       4.752   -0.082    0.019   -0.101  -11.303  4.100  0.133 
 C6 #8      C2 #4       4.447   -0.054    0.021   -0.075   -5.053  4.075  0.067 
 C6 #8      C3 #5       3.808   -0.048    0.167   -0.215   -4.094  4.095  0.067 
 C7 #9      C3 #5       4.289   -0.062    0.037   -0.099   -4.853  4.095  0.067 
 C7 #9      C4 #6       2.799    3.907    5.743   -1.836   -1.130  4.193  0.068 
 C8 #10     C3 #5       3.772   -0.041    0.188   -0.229   -4.133  4.095  0.067 
 C8 #10     C5 #7       2.796    3.940    5.786   -1.846    1.969  4.193  0.068 
 C9 #11     S1 #1       4.262   -0.126    0.081   -0.207  -12.586  4.100  0.133 
 C9 #11     C2 #4       3.805   -0.050    0.158   -0.208   -4.421  4.075  0.067 
 C9 #11     C6 #8       2.787    4.073    5.960   -1.886    1.975  4.193  0.068 
 O1 #12     CL1 #2      4.113   -0.121    0.065   -0.186   11.277  3.888  0.135 
 O1 #12     C3 #5       3.342    0.032    0.360   -0.328  -20.179  3.823  0.068 
 O1 #12     C4 #6       3.313    0.150    0.556   -0.407   -5.532  3.955  0.064 
 O1 #12     C5 #7       3.110    0.509    1.121   -0.612   10.247  3.955  0.064 
 O1 #12     C6 #8       3.974   -0.064    0.061   -0.125    8.046  3.955  0.064 
 O1 #12     C9 #11      4.309   -0.052    0.021   -0.073    7.428  3.955  0.064 
 O2 #13     CL1 #2      3.449    0.008    0.595   -0.587   13.418  3.888  0.135 
 O2 #13     C3 #5       3.015    0.514    1.151   -0.637  -22.332  3.823  0.068 
 O2 #13     C4 #6       3.598   -0.028    0.210   -0.239   -5.101  3.955  0.064 
 O2 #13     C5 #7       4.317   -0.052    0.021   -0.072    7.415  3.955  0.064 
 O2 #13     C9 #11      4.138   -0.060    0.036   -0.096    7.730  3.955  0.064 
 O3 #14     S1 #1       3.658   -0.125    0.200   -0.325  -41.712  3.784  0.130 
 O3 #14     CL1 #2      2.891    1.936    3.565   -1.628   13.999  3.845  0.128 
 O3 #14     C5 #7       3.550   -0.023    0.207   -0.231    5.915  3.916  0.061 
 O3 #14     C8 #10      4.153   -0.054    0.028   -0.083    6.755  3.916  0.061 
 O3 #14     C9 #11      2.783    1.824    2.931   -1.107    7.517  3.916  0.061 
 O3 #14     O2 #13      3.620   -0.075    0.061   -0.136   33.524  3.559  0.076 
 H11 #15    CL1 #2      2.823    0.681    1.301   -0.620    0.000  3.713  0.053 
 H11 #15    C2 #4       3.145    0.013    0.149   -0.135    0.000  3.599  0.028 
 H11 #15    O1 #12      3.511   -0.032    0.020   -0.053    0.000  3.368  0.034 
 H11 #15    O2 #13      2.767    0.124    0.372   -0.247    0.000  3.368  0.034 
 H12 #16    CL1 #2      4.192   -0.037    0.011   -0.047    0.000  3.713  0.053 
 H12 #16    C2 #4       3.789   -0.026    0.014   -0.040    0.000  3.599  0.028 
 H12 #16    O1 #12      2.769    0.123    0.369   -0.246    0.000  3.368  0.034 
 H12 #16    O2 #13      2.937    0.019    0.187   -0.168    0.000  3.368  0.034 
 H13 #17    CL1 #2      3.168    0.073    0.368   -0.295    0.000  3.713  0.053 
 H13 #17    C2 #4       2.947    0.109    0.314   -0.206    0.000  3.599  0.028 
 H13 #17    O1 #12      2.841    0.067    0.275   -0.208    0.000  3.368  0.034 
 H13 #17    O2 #13      3.516   -0.032    0.020   -0.052    0.000  3.368  0.034 
 H21 #18    C1 #3       3.171    0.007    0.135   -0.128    0.000  3.599  0.028 
 H21 #18    C4 #6       2.873    0.335    0.632   -0.297    0.000  3.793  0.025 
 H21 #18    C5 #7       2.866    0.347    0.649   -0.302    0.000  3.793  0.025 
 H21 #18    O1 #12      2.708    0.188    0.472   -0.284    0.000  3.368  0.034 
 H21 #18    O2 #13      3.557   -0.031    0.017   -0.048    0.000  3.368  0.034 
 H21 #18    O3 #14      3.144   -0.033    0.062   -0.095    0.000  3.280  0.036 
 H21 #18    H13 #17     2.894   -0.021    0.030   -0.051    0.000  2.970  0.022 
 H51 #19    S1 #1       3.466   -0.048    0.102   -0.150   15.438  3.643  0.054 
 H51 #19    C2 #4       2.824    0.229    0.500   -0.271    7.906  3.599  0.028 
 H51 #19    C3 #5       2.802    0.290    0.585   -0.295    5.537  3.633  0.027 
 H51 #19    C7 #9       3.388   -0.002    0.100   -0.103   -1.630  3.793  0.025 
 H51 #19    C8 #10      3.881   -0.024    0.018   -0.042   -1.901  3.793  0.025 
 H51 #19    C9 #11      3.419   -0.007    0.090   -0.097   -1.615  3.793  0.025 
 H51 #19    O1 #12      2.866    0.052    0.248   -0.197  -11.101  3.368  0.034 
 H51 #19    H21 #18     2.259    0.279    0.533   -0.254    0.000  2.970  0.022 
 H61 #20    C4 #6       3.407   -0.005    0.094   -0.099    0.931  3.793  0.025 
 H61 #20    C8 #10      3.398   -0.004    0.097   -0.101   -1.625  3.793  0.025 
 H61 #20    C9 #11      3.874   -0.024    0.019   -0.043   -1.904  3.793  0.025 
 H61 #20    H51 #19     2.448    0.073    0.224   -0.151    2.243  2.970  0.022 
 H71 #21    C4 #6       3.886   -0.024    0.018   -0.042    1.091  3.793  0.025 
 H71 #21    C5 #7       3.406   -0.005    0.094   -0.099   -1.621  3.793  0.025 
 H71 #21    C9 #11      3.400   -0.004    0.096   -0.100   -1.624  3.793  0.025 
 H71 #21    H61 #20     2.478    0.055    0.195   -0.140    2.217  2.970  0.022 
 H81 #22    C4 #6       3.411   -0.006    0.092   -0.098    0.930  3.793  0.025 
 H81 #22    C5 #7       3.884   -0.024    0.018   -0.042   -1.899  3.793  0.025 
 H81 #22    C6 #8       3.400   -0.004    0.096   -0.100   -1.624  3.793  0.025 
 H81 #22    H71 #21     2.482    0.053    0.192   -0.139    2.213  2.970  0.022 
 H91 #23    C3 #5       2.677    0.537    0.933   -0.396    5.793  3.633  0.027 
 H91 #23    C5 #7       3.410   -0.006    0.092   -0.098   -1.619  3.793  0.025 
 H91 #23    C6 #8       3.876   -0.024    0.019   -0.043   -1.903  3.793  0.025 
 H91 #23    C7 #9       3.396   -0.004    0.097   -0.101   -1.626  3.793  0.025 
 H91 #23    O3 #14      2.533    0.377    0.763   -0.386  -10.993  3.280  0.036 
 H91 #23    H81 #22     2.471    0.059    0.202   -0.143    2.223  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


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

 New Subject Molecule:
                                                                       9832115511

 
 
 New Structure Name/Conformational Index: CORWUB10
 
 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>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 S13 #1       72    S23 #2       72    C13 #3       41    N13 #4       10
 C23 #5        3    O13 #6        7    H13 #7       28    H23 #8        5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 S13 #1      S2CM   S23 #2      S2CM   C13 #3      CS2M   N13 #4      NC=O
 C23 #5      C=ON   O13 #6      O=CN   H13 #7      HNCO   H23 #8      HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 S13 #1    -0.750    S23 #2    -0.750    C13 #3     0.796    N13 #4    -0.726
 C23 #5     0.570    O13 #6    -0.570    H13 #7     0.370    H23 #8     0.060
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 S13 #1    -0.500    S23 #2    -0.500    C13 #3     0.000    N13 #4     0.000
 C23 #5     0.000    O13 #6     0.000    H13 #7     0.000    H23 #8     0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)    -84.01803
 
 Bond Stretching          0.32572
 Angle Bending            8.24518
 Out-of-Plane Bending     0.00000
 Stretch-Bend            -0.68696
 Bond Torsion
     Rotatable Bonds      0.98100
     Ring Bonds           0.00000
     Total Torsion        0.98100
 Nonbonded
     vdW Repulsion       12.71006
     vdW Attraction      -5.33806
     Net vdW              7.37200
 Electrostatic         -100.25498
 
     RMS gradient =  1.33E-02 Kcal/A
 OPTIMOL>  # anal
 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
 ----------------------------------------------------------------------------------------
 S13 #1     C13 #3        72   41     0      1.691    1.678    0.013     0.057     4.519
 S23 #2     C13 #3        72   41     0      1.699    1.678    0.021     0.144     4.519
 C13 #3     N13 #4        41   10     0      1.328    1.325    0.003     0.004     7.466
 N13 #4     C23 #5        10    3     0      1.359    1.369   -0.010     0.045     5.829
 N13 #4     H13 #7        10   28     0      1.008    1.015   -0.007     0.022     6.663
 C23 #5     O13 #6         3    7     0      1.230    1.222    0.008     0.052    12.950
 C23 #5     H23 #8         3    5     0      1.099    1.101   -0.002     0.002     4.650

      TOTAL BOND STRAIN ENERGY =     0.3257


 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
 -------------------------------------------------------------------------------------------------
 S13  C13 #3     S23   72   41   72    0     123.387    130.128     -6.741      0.951      0.912
 S13  C13 #3     N13   72   41   10    0     124.923    121.240      3.683      0.301      1.039
 S23  C13 #3     N13   72   41   10    0     111.690    121.240     -9.550      2.216      1.039
 C13  N13 #4     C23   41   10    3    0     126.067    115.913     10.154      2.306      1.098
 C13  N13 #4     H13   41   10   28    0     119.504    128.067     -8.563      0.954      0.560
 C23  N13 #4     H13    3   10   28    0     114.429    120.277     -5.848      0.449      0.575
 N13  C23 #5     O13   10    3    7    0     122.225    127.152     -4.927      0.499      0.907
 N13  C23 #5     H23   10    3    5    0     116.835    111.761      5.074      0.476      0.874
 O13  C23 #5     H23    7    3    5    0     120.939    123.439     -2.500      0.093      0.670

     TOTAL ANGLE STRAIN ENERGY =     8.2452


 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
 -------------------------------------------------------------------------------------------------
 S13  C13 #3     S23   72   41   72    0     123.387     -6.741      0.013     -0.113      0.500
 S23  C13 #3     S13   72   41   72    0     123.387     -6.741      0.021     -0.182      0.500
 S13  C13 #3     N13   72   41   10    0     124.923      3.683      0.013      0.062      0.500
 N13  C13 #3     S13   10   41   72    0     124.923      3.683      0.003      0.008      0.300
 S23  C13 #3     N13   72   41   10    0     111.690     -9.550      0.021     -0.258      0.500
 N13  C13 #3     S23   10   41   72    0     111.690     -9.550      0.003     -0.020      0.300
 C13  N13 #4     C23   41   10    3    0     126.067     10.154      0.003      0.021      0.300
 C23  N13 #4     C13    3   10   41    0     126.067     10.154     -0.010     -0.078      0.300
 C13  N13 #4     H13   41   10   28    0     119.504     -8.563      0.003     -0.018      0.300
 H13  N13 #4     C13   28   10   41    0     119.504     -8.563     -0.007      0.015      0.100
 C23  N13 #4     H13    3   10   28    0     114.429     -5.848     -0.010      0.021      0.137
 H13  N13 #4     C23   28   10    3    0     114.429     -5.848     -0.007      0.007      0.066
 N13  C23 #5     O13   10    3    7    0     122.225     -4.927     -0.010      0.045      0.353
 O13  C23 #5     N13    7    3   10    0     122.225     -4.927      0.008     -0.072      0.771
 N13  C23 #5     H23   10    3    5    0     116.835      5.074     -0.010     -0.081      0.619
 H23  C23 #5     N13    5    3   10    0     116.835      5.074     -0.002     -0.005      0.169
 O13  C23 #5     H23    7    3    5    0     120.939     -2.500      0.008     -0.038      0.805
 H23  C23 #5     O13    5    3    7    0     120.939     -2.500     -0.002      0.001      0.032

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.6870


 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
 --------------------------------------------------------------------------------
 S13  C13  S23  N13 #4        72 41 72 10         0.000       0.000      0.180
 S13  C13  N13  S23 #2        72 41 10 72         0.000       0.000      0.180
 S23  C13  N13  S13 #1        72 41 10 72         0.000       0.000      0.180
 C13  N13  C23  H13 #7        41 10  3 28         0.000       0.000     -0.030
 C13  N13  H13  C23 #5        41 10 28  3         0.000       0.000     -0.030
 C23  N13  H13  C13 #3         3 10 28 41         0.000       0.000     -0.030
 N13  C23  O13  H23 #8        10  3  7  5         0.000       0.000      0.102
 N13  C23  H23  O13 #6        10  3  5  7         0.000       0.000      0.102
 O13  C23  H23  N13 #4         7  3  5 10         0.000       0.000      0.102

     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
 ------------------------------------------------------------------------------------------------------
 S13  C13 #3     N13 #4     C23      72  41  10   3     0       0.005     0.000   0.000   6.000   0.000
 S13  C13 #3     N13 #4     H13      72  41  10  28     0     179.999     0.000   0.000   6.000   0.000
 S23  C13 #3     N13 #4     C23      72  41  10   3     0    -179.999     0.000   0.000   6.000   0.000
 S23  C13 #3     N13 #4     H13      72  41  10  28     0      -0.005     0.000   0.000   6.000   0.000
 C13  N13 #4     C23 #5     O13      41  10   3   7     0     179.996     0.000   0.000   6.000   0.000
 C13  N13 #4     C23 #5     H23      41  10   3   5     0      -0.007     0.000   0.000   6.000   0.000
 O13  C23 #5     N13 #4     H13       7   3  10  28     0       0.002     0.981   1.435   4.975  -0.454
 H13  N13 #4     C23 #5     H23      28  10   3   5     0     179.999     0.000  -0.388   5.972   0.459

   TOTAL TORSION STRAIN ENERGY =     0.9810


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

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
   -91.902     7.372    12.710    -5.338  -100.255     0.981

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C23 #5     S13 #1      3.109    3.857    6.120   -2.263  -33.700  4.407  0.119 
 C23 #5     S23 #2      3.842    0.066    0.647   -0.581  -27.354  4.407  0.119 
 O13 #6     S13 #1      4.339   -0.096    0.081   -0.177   32.347  4.281  0.097 
 O13 #6     S23 #2      4.753   -0.072    0.025   -0.097   29.554  4.281  0.097 
 O13 #6     C13 #3      3.505   -0.046    0.168   -0.213  -31.787  3.776  0.066 
 H13 #7     S23 #2      2.551    0.015    0.149   -0.134  -26.574  2.924  0.028 
 H13 #7     O13 #6      2.434   -0.019    0.020   -0.039  -21.141  2.443  0.019 
 H23 #8     S13 #1      2.686    3.094    4.387   -1.293   -5.463  4.182  0.037 
 H23 #8     S23 #2      4.295   -0.036    0.027   -0.063   -3.439  4.182  0.037 
 H23 #8     C13 #3      2.638    0.641    1.076   -0.435    4.425  3.633  0.027 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


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

 New Subject Molecule:
                                                                       9832115511

 
 
 New Structure Name/Conformational Index: COSFAR

 RING  1 HAS   2 SUBRINGS
       PI PAIR ON O OR S           1
      PI PAIR ON SP2-N           3
 SUBRING  1 has  6 PI electrons
 SUBRING  2 has  6 PI electrons
 SUBRING  2 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>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 S1 #1        15    O1 #2         7    N1 #3        10    C1 #4        37
 C2 #5        37    C3 #6        37    C4 #7        37    C5 #8        37
 C6 #9        37    C7 #10        3    C8 #11        1    H1 #12        5
 H2 #13        5    H3 #14        5    H4 #15        5    H11 #16       5
 H22 #17       5    H33 #18       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 S1 #1       S      O1 #2       O=CN   N1 #3       NC=O   C1 #4       CB  
 C2 #5       CB     C3 #6       CB     C4 #7       CB     C5 #8       CB  
 C6 #9       CB     C7 #10      C=ON   C8 #11      CR     H1 #12      HC  
 H2 #13      HC     H3 #14      HC     H4 #15      HC     H11 #16     HC  
 H22 #17     HC     H33 #18     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 S1 #1     -0.242    O1 #2     -0.570    N1 #3     -0.477    C1 #4     -0.150
 C2 #5     -0.150    C3 #6     -0.150    C4 #7     -0.150    C5 #8      0.117
 C6 #9      0.102    C7 #10     0.771    C8 #11     0.300    H1 #12     0.150
 H2 #13     0.150    H3 #14     0.150    H4 #15     0.150    H11 #16    0.000
 H22 #17    0.000    H33 #18    0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 S1 #1      0.000    O1 #2      0.000    N1 #3      0.000    C1 #4      0.000
 C2 #5      0.000    C3 #6      0.000    C4 #7      0.000    C5 #8      0.000
 C6 #9      0.000    C7 #10     0.000    C8 #11     0.000    H1 #12     0.000
 H2 #13     0.000    H3 #14     0.000    H4 #15     0.000    H11 #16    0.000
 H22 #17    0.000    H33 #18    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)      0.08159
 
 Bond Stretching          1.44987
 Angle Bending            8.17156
 Out-of-Plane Bending     0.00000
 Stretch-Bend            -0.35543
 Bond Torsion
     Rotatable Bonds     -1.03879
     Ring Bonds          -0.46600
     Total Torsion       -1.50479
 Nonbonded
     vdW Repulsion       32.38257
     vdW Attraction     -16.21805
     Net vdW             16.16452
 Electrostatic          -23.84413
 
     RMS gradient =  1.61E-02 Kcal/A
 OPTIMOL>  # anal
 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      C6 #9         15   37     0      1.769    1.765    0.004     0.004     3.565
 S1 #1      C7 #10        15    3     0      1.774    1.748    0.026     0.167     3.536
 O1 #2      C7 #10         7    3     0      1.221    1.222   -0.001     0.001    12.950
 N1 #3      C5 #8         10   37     0      1.409    1.395    0.014     0.076     5.482
 N1 #3      C7 #10        10    3     0      1.387    1.369    0.018     0.138     5.829
 N1 #3      C8 #11        10    1     0      1.442    1.436    0.006     0.010     4.664
 C1 #4      C2 #5         37   37     0      1.396    1.374    0.022     0.188     5.573
 C1 #4      C6 #9         37   37     0      1.386    1.374    0.012     0.054     5.573
 C1 #4      H1 #12        37    5     0      1.085    1.084    0.001     0.001     5.306
 C2 #5      C3 #6         37   37     0      1.403    1.374    0.029     0.310     5.573
 C2 #5      H2 #13        37    5     0      1.088    1.084    0.004     0.006     5.306
 C3 #6      C4 #7         37   37     0      1.399    1.374    0.025     0.231     5.573
 C3 #6      H3 #14        37    5     0      1.088    1.084    0.004     0.006     5.306
 C4 #7      C5 #8         37   37     0      1.389    1.374    0.015     0.082     5.573
 C4 #7      H4 #15        37    5     0      1.084    1.084    0.000     0.000     5.306
 C5 #8      C6 #9         37   37     0      1.395    1.374    0.021     0.174     5.573
 C8 #11     H11 #16        1    5     0      1.094    1.093    0.001     0.000     4.766
 C8 #11     H22 #17        1    5     0      1.094    1.093    0.001     0.000     4.766
 C8 #11     H33 #18        1    5     0      1.094    1.093    0.001     0.000     4.766

      TOTAL BOND STRAIN ENERGY =     1.4499


 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   S1 #1      C7    37   15    3    0      91.506     98.541     -7.035      1.489      1.308
 C5   N1 #3      C7    37   10    3    0     115.108    118.596     -3.488      0.280      1.023
 C5   N1 #3      C8    37   10    1    0     122.695    116.332      6.363      0.880      1.038
 C7   N1 #3      C8     3   10    1    0     122.197    119.600      2.597      0.119      0.821
 C2   C1 #4      C6    37   37   37    0     118.385    119.977     -1.592      0.038      0.669
 C2   C1 #4      H1    37   37    5    0     120.617    120.571      0.046      0.000      0.563
 C6   C1 #4      H1    37   37    5    0     120.998    120.571      0.427      0.002      0.563
 C1   C2 #5      C3    37   37   37    0     120.450    119.977      0.473      0.003      0.669
 C1   C2 #5      H2    37   37    5    0     119.799    120.571     -0.772      0.007      0.563
 C3   C2 #5      H2    37   37    5    0     119.751    120.571     -0.820      0.008      0.563
 C2   C3 #6      C4    37   37   37    0     120.655    119.977      0.678      0.007      0.669
 C2   C3 #6      H3    37   37    5    0     119.579    120.571     -0.992      0.012      0.563
 C4   C3 #6      H3    37   37    5    0     119.766    120.571     -0.805      0.008      0.563
 C3   C4 #7      C5    37   37   37    0     118.551    119.977     -1.426      0.030      0.669
 C3   C4 #7      H4    37   37    5    0     119.618    120.571     -0.953      0.011      0.563
 C5   C4 #7      H4    37   37    5    0     121.831    120.571      1.260      0.019      0.563
 N1   C5 #8      C4    10   37   37    0     126.702    117.918      8.784      1.628      1.025
 N1   C5 #8      C6    10   37   37    0     112.774    117.918     -5.144      0.616      1.025
 C4   C5 #8      C6    37   37   37    0     120.524    119.977      0.547      0.004      0.669
 S1   C6 #9      C1    15   37   37    0     127.686    121.037      6.649      0.698      0.755
 S1   C6 #9      C5    15   37   37    0     110.880    121.037    -10.157      1.829      0.755
 C1   C6 #9      C5    37   37   37    0     121.434    119.977      1.457      0.031      0.669
 S1   C7 #10     O1    15    3    7    0     122.807    123.313     -0.506      0.006      1.101
 S1   C7 #10     N1    15    3   10    0     109.733    112.206     -2.473      0.159      1.167
 O1   C7 #10     N1     7    3   10    0     127.460    127.152      0.308      0.002      0.907
 N1   C8 #11     H11   10    1    5    0     109.378    107.646      1.732      0.048      0.740
 N1   C8 #11     H22   10    1    5    0     109.375    107.646      1.729      0.048      0.740
 N1   C8 #11     H33   10    1    5    0     110.951    107.646      3.305      0.173      0.740
 H11  C8 #11     H22    5    1    5    0     109.948    108.836      1.112      0.014      0.516
 H11  C8 #11     H33    5    1    5    0     108.589    108.836     -0.247      0.001      0.516
 H22  C8 #11     H33    5    1    5    0     108.585    108.836     -0.251      0.001      0.516

     TOTAL ANGLE STRAIN ENERGY =     8.1716


 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   S1 #1      C7    37   15    3    0      91.506     -7.035      0.004     -0.020      0.300
 C7   S1 #1      C6     3   15   37    0      91.506     -7.035      0.026     -0.140      0.300
 C5   N1 #3      C7    37   10    3    0     115.108     -3.488      0.014     -0.037      0.300
 C7   N1 #3      C5     3   10   37    0     115.108     -3.488      0.018     -0.049      0.300
 C5   N1 #3      C8    37   10    1    0     122.695      6.363      0.014      0.068      0.300
 C8   N1 #3      C5     1   10   37    0     122.695      6.363      0.006      0.027      0.300
 C7   N1 #3      C8     3   10    1    0     122.197      2.597      0.018      0.041      0.340
 C8   N1 #3      C7     1   10    3    0     122.197      2.597      0.006     -0.001     -0.021
 C2   C1 #4      C6    37   37   37    0     118.385     -1.592      0.022      0.036     -0.411
 C6   C1 #4      C2    37   37   37    0     118.385     -1.592      0.012      0.019     -0.411
 C2   C1 #4      H1    37   37    5    0     120.617      0.046      0.022      0.001      0.250
 H1   C1 #4      C2     5   37   37    0     120.617      0.046      0.001      0.000      0.279
 C6   C1 #4      H1    37   37    5    0     120.998      0.427      0.012      0.003      0.250
 H1   C1 #4      C6     5   37   37    0     120.998      0.427      0.001      0.000      0.279
 C1   C2 #5      C3    37   37   37    0     120.450      0.473      0.022     -0.011     -0.411
 C3   C2 #5      C1    37   37   37    0     120.450      0.473      0.029     -0.014     -0.411
 C1   C2 #5      H2    37   37    5    0     119.799     -0.772      0.022     -0.011      0.250
 H2   C2 #5      C1     5   37   37    0     119.799     -0.772      0.004     -0.002      0.279
 C3   C2 #5      H2    37   37    5    0     119.751     -0.820      0.029     -0.015      0.250
 H2   C2 #5      C3     5   37   37    0     119.751     -0.820      0.004     -0.002      0.279
 C2   C3 #6      C4    37   37   37    0     120.655      0.678      0.029     -0.020     -0.411
 C4   C3 #6      C2    37   37   37    0     120.655      0.678      0.025     -0.017     -0.411
 C2   C3 #6      H3    37   37    5    0     119.579     -0.992      0.029     -0.018      0.250
 H3   C3 #6      C2     5   37   37    0     119.579     -0.992      0.004     -0.003      0.279
 C4   C3 #6      H3    37   37    5    0     119.766     -0.805      0.025     -0.012      0.250
 H3   C3 #6      C4     5   37   37    0     119.766     -0.805      0.004     -0.002      0.279
 C3   C4 #7      C5    37   37   37    0     118.551     -1.426      0.025      0.036     -0.411
 C5   C4 #7      C3    37   37   37    0     118.551     -1.426      0.015      0.021     -0.411
 C3   C4 #7      H4    37   37    5    0     119.618     -0.953      0.025     -0.015      0.250
 H4   C4 #7      C3     5   37   37    0     119.618     -0.953      0.000      0.000      0.279
 C5   C4 #7      H4    37   37    5    0     121.831      1.260      0.015      0.012      0.250
 H4   C4 #7      C5     5   37   37    0     121.831      1.260      0.000      0.000      0.279
 N1   C5 #8      C4    10   37   37    0     126.702      8.784      0.014      0.093      0.300
 C4   C5 #8      N1    37   37   10    0     126.702      8.784      0.015      0.096      0.300
 N1   C5 #8      C6    10   37   37    0     112.774     -5.144      0.014     -0.055      0.300
 C6   C5 #8      N1    37   37   10    0     112.774     -5.144      0.021     -0.082      0.300
 C4   C5 #8      C6    37   37   37    0     120.524      0.547      0.015     -0.008     -0.411
 C6   C5 #8      C4    37   37   37    0     120.524      0.547      0.021     -0.012     -0.411
 S1   C6 #9      C1    15   37   37    0     127.686      6.649      0.004      0.041      0.650
 C1   C6 #9      S1    37   37   15    0     127.686      6.649      0.012      0.051      0.259
 S1   C6 #9      C5    15   37   37    0     110.880    -10.157      0.004     -0.063      0.650
 C5   C6 #9      S1    37   37   15    0     110.880    -10.157      0.021     -0.141      0.259
 C1   C6 #9      C5    37   37   37    0     121.434      1.457      0.012     -0.018     -0.411
 C5   C6 #9      C1    37   37   37    0     121.434      1.457      0.021     -0.032     -0.411
 S1   C7 #10     O1    15    3    7    0     122.807     -0.506      0.026     -0.017      0.500
 O1   C7 #10     S1     7    3   15    0     122.807     -0.506     -0.001      0.000      0.300
 S1   C7 #10     N1    15    3   10    0     109.733     -2.473      0.026     -0.082      0.500
 N1   C7 #10     S1    10    3   15    0     109.733     -2.473      0.018     -0.034      0.300
 O1   C7 #10     N1     7    3   10    0     127.460      0.308     -0.001     -0.001      0.771
 N1   C7 #10     O1    10    3    7    0     127.460      0.308      0.018      0.005      0.353
 N1   C8 #11     H11   10    1    5    0     109.378      1.732      0.006      0.006      0.261
 H11  C8 #11     N1     5    1   10    0     109.378      1.732      0.001      0.000      0.043
 N1   C8 #11     H22   10    1    5    0     109.375      1.729      0.006      0.006      0.261
 H22  C8 #11     N1     5    1   10    0     109.375      1.729      0.001      0.000      0.043
 N1   C8 #11     H33   10    1    5    0     110.951      3.305      0.006      0.012      0.261
 H33  C8 #11     N1     5    1   10    0     110.951      3.305      0.001      0.000      0.043
 H11  C8 #11     H22    5    1    5    0     109.948      1.112      0.001      0.000      0.115
 H22  C8 #11     H11    5    1    5    0     109.948      1.112      0.001      0.000      0.115
 H11  C8 #11     H33    5    1    5    0     108.589     -0.247      0.001      0.000      0.115
 H33  C8 #11     H11    5    1    5    0     108.589     -0.247      0.001      0.000      0.115
 H22  C8 #11     H33    5    1    5    0     108.585     -0.251      0.001      0.000      0.115
 H33  C8 #11     H22    5    1    5    0     108.585     -0.251      0.001      0.000      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.3554


 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   N1   C7   C8 #11        37 10  3  1         0.000       0.000     -0.020
 C5   N1   C8   C7 #10        37 10  1  3         0.000       0.000     -0.020
 C7   N1   C8   C5 #8          3 10  1 37         0.000       0.000     -0.020
 C2   C1   C6   H1 #12        37 37 37  5         0.000       0.000      0.015
 C2   C1   H1   C6 #9         37 37  5 37         0.000       0.000      0.015
 C6   C1   H1   C2 #5         37 37  5 37         0.000       0.000      0.015
 C1   C2   C3   H2 #13        37 37 37  5         0.000       0.000      0.015
 C1   C2   H2   C3 #6         37 37  5 37         0.000       0.000      0.015
 C3   C2   H2   C1 #4         37 37  5 37         0.000       0.000      0.015
 C2   C3   C4   H3 #14        37 37 37  5         0.000       0.000      0.015
 C2   C3   H3   C4 #7         37 37  5 37         0.000       0.000      0.015
 C4   C3   H3   C2 #5         37 37  5 37         0.000       0.000      0.015
 C3   C4   C5   H4 #15        37 37 37  5         0.000       0.000      0.015
 C3   C4   H4   C5 #8         37 37  5 37         0.000       0.000      0.015
 C5   C4   H4   C3 #6         37 37  5 37         0.000       0.000      0.015
 N1   C5   C4   C6 #9         10 37 37 37         0.000       0.000      0.035
 N1   C5   C6   C4 #7         10 37 37 37         0.000       0.000      0.035
 C4   C5   C6   N1 #3         37 37 37 10         0.000       0.000      0.035
 S1   C6   C1   C5 #8         15 37 37 37         0.000       0.000      0.025
 S1   C6   C5   C1 #4         15 37 37 37         0.000       0.000      0.025
 C1   C6   C5   S1 #1         37 37 37 15         0.000       0.000      0.025
 S1   C7   O1   N1 #3         15  3  7 10         0.000       0.000      0.130
 S1   C7   N1   O1 #2         15  3 10  7         0.000       0.000      0.130
 O1   C7   N1   S1 #1          7  3 10 15         0.000       0.000      0.130

     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
 ------------------------------------------------------------------------------------------------------
 S1   C6 #9      C1 #4      C2       15  37  37  37     0     180.000     0.000   0.000   7.000   0.000
 S1   C6 #9      C1 #4      H1       15  37  37   5     0       0.003     0.000   0.000   7.000   0.000
 S1   C6 #9      C5 #8      N1       15  37  37  10     0       0.000     0.000   0.000   7.000   0.000
 S1   C6 #9      C5 #8      C4       15  37  37  37     0    -179.999     0.000   0.000   7.000   0.000
 S1   C7 #10     N1 #3      C5       15   3  10  37     0       0.000     0.000   0.000   6.000   0.000
 S1   C7 #10     N1 #3      C8       15   3  10   1     0    -180.000     0.000   0.000   6.000   0.000
 O1   C7 #10     S1 #1      C6        7   3  15  37     0     179.999     0.000   0.000   1.423   0.000
 O1   C7 #10     N1 #3      C5        7   3  10  37     0    -179.998     0.000   0.000   6.000   0.000
 O1   C7 #10     N1 #3      C8        7   3  10   1     0       0.002    -0.466  -0.319   6.294  -0.147
 N1   C5 #8      C4 #7      C3       10  37  37  37     0     179.998     0.000   0.000   7.000   0.000
 N1   C5 #8      C4 #7      H4       10  37  37   5     0       0.005     0.000   0.000   7.000   0.000
 N1   C5 #8      C6 #9      C1       10  37  37  37     0    -179.999     0.000   0.000   7.000   0.000
 N1   C7 #10     S1 #1      C6       10   3  15  37     0       0.000     0.000   0.000   1.423   0.000
 C1   C2 #5      C3 #6      C4       37  37  37  37     0      -0.001     0.000   0.000   7.000   0.000
 C1   C2 #5      C3 #6      H3       37  37  37   5     0    -179.998     0.000   0.000   7.000   0.000
 C1   C6 #9      S1 #1      C7       37  37  15   3     0     179.999     0.000   0.000   1.300   0.000
 C1   C6 #9      C5 #8      C4       37  37  37  37     0       0.002     0.000   0.000   7.000   0.000
 C2   C1 #4      C6 #9      C5       37  37  37  37     0       0.000     0.000   0.000   7.000   0.000
 C2   C3 #6      C4 #7      C5       37  37  37  37     0       0.003     0.000   0.000   7.000   0.000
 C2   C3 #6      C4 #7      H4       37  37  37   5     0     179.997     0.000   0.000   7.000   0.000
 C3   C2 #5      C1 #4      C6       37  37  37  37     0       0.000     0.000   0.000   7.000   0.000
 C3   C2 #5      C1 #4      H1       37  37  37   5     0     179.998     0.000   0.000   7.000   0.000
 C3   C4 #7      C5 #8      C6       37  37  37  37     0      -0.003     0.000   0.000   7.000   0.000
 C4   C3 #6      C2 #5      H2       37  37  37   5     0     179.996     0.000   0.000   7.000   0.000
 C4   C5 #8      N1 #3      C7       37  37  10   3     0     179.999     0.000   0.000   6.000   0.000
 C4   C5 #8      N1 #3      C8       37  37  10   1     0      -0.002     0.000   0.000   6.000   0.000
 C5   N1 #3      C8 #11     H11      37  10   1   5     0     -60.233     0.000   0.000   0.000   0.300
 C5   N1 #3      C8 #11     H22      37  10   1   5     0      60.235     0.000   0.000   0.000   0.300
 C5   N1 #3      C8 #11     H33      37  10   1   5     0     179.998     0.000   0.000   0.000   0.300
 C5   C4 #7      C3 #6      H3       37  37  37   5     0     179.999     0.000   0.000   7.000   0.000
 C5   C6 #9      S1 #1      C7       37  37  15   3     0       0.000     0.000   0.000   1.300   0.000
 C5   C6 #9      C1 #4      H1       37  37  37   5     0    -179.998     0.000   0.000   7.000   0.000
 C6   C1 #4      C2 #5      H2       37  37  37   5     0    -179.997     0.000   0.000   7.000   0.000
 C6   C5 #8      N1 #3      C7       37  37  10   3     0       0.000     0.000   0.000   6.000   0.000
 C6   C5 #8      N1 #3      C8       37  37  10   1     0     179.999     0.000   0.000   6.000   0.000
 C6   C5 #8      C4 #7      H4       37  37  37   5     0    -179.997     0.000   0.000   7.000   0.000
 C7   N1 #3      C8 #11     H11       3  10   1   5     0     119.766     0.520  -2.099   1.363   0.021
 C7   N1 #3      C8 #11     H22       3  10   1   5     0    -119.766     0.520  -2.099   1.363   0.021
 C7   N1 #3      C8 #11     H33       3  10   1   5     0      -0.003    -2.078  -2.099   1.363   0.021
 H1   C1 #4      C2 #5      H2        5  37  37   5     0       0.000     0.000   0.000   7.000   0.000
 H2   C2 #5      C3 #6      H3        5  37  37   5     0       0.000     0.000   0.000   7.000   0.000
 H3   C3 #6      C4 #7      H4        5  37  37   5     0      -0.007     0.000   0.000   7.000   0.000

   TOTAL TORSION STRAIN ENERGY =    -1.5048


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

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    -8.718    16.165    32.383   -16.218   -23.844    -1.039

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C1 #4      N1 #3       3.640   -0.014    0.260   -0.274    4.830  4.055  0.068 
 C2 #5      S1 #1       4.088   -0.121    0.243   -0.364    2.189  4.286  0.134 
 C2 #5      N1 #3       4.178   -0.065    0.046   -0.112    5.621  4.055  0.068 
 C3 #6      S1 #1       4.521   -0.121    0.067   -0.188    2.643  4.286  0.134 
 C3 #6      N1 #3       3.737   -0.042    0.189   -0.231    4.706  4.055  0.068 
 C4 #7      S1 #1       3.946   -0.082    0.376   -0.458    2.267  4.286  0.134 
 C4 #7      C1 #4       2.823    3.586    5.322   -1.737    1.950  4.193  0.068 
 C5 #8      O1 #2       3.533   -0.018    0.220   -0.238   -4.635  3.916  0.061 
 C5 #8      C2 #5       2.777    4.205    6.132   -1.927   -1.546  4.193  0.068 
 C6 #9      O1 #2       3.738   -0.055    0.110   -0.165   -3.804  3.916  0.061 
 C6 #9      C3 #6       2.766    4.377    6.355   -1.978   -1.347  4.193  0.068 
 C7 #10     C1 #4       3.915   -0.061    0.118   -0.179   -7.264  4.095  0.067 
 C7 #10     C4 #7       3.689   -0.018    0.246   -0.264   -7.703  4.095  0.067 
 C8 #11     S1 #1       3.992   -0.117    0.229   -0.346   -4.484  4.180  0.128 
 C8 #11     O1 #2       2.909    0.639    1.326   -0.687  -14.397  3.747  0.067 
 C8 #11     C3 #6       4.412   -0.055    0.024   -0.079   -3.350  4.075  0.067 
 C8 #11     C4 #7       3.019    1.212    2.138   -0.926   -3.653  4.075  0.067 
 C8 #11     C6 #9       3.700   -0.027    0.222   -0.250    2.023  4.075  0.067 
 H1 #12     S1 #1       3.062    0.403    0.851   -0.448   -2.911  3.929  0.044 
 H1 #12     C3 #6       3.416   -0.007    0.091   -0.097   -1.617  3.793  0.025 
 H1 #12     C4 #7       3.909   -0.024    0.017   -0.040   -1.887  3.793  0.025 
 H1 #12     C5 #8       3.412   -0.006    0.092   -0.098    1.263  3.793  0.025 
 H2 #13     C4 #7       3.415   -0.006    0.091   -0.097   -1.617  3.793  0.025 
 H2 #13     C5 #8       3.865   -0.024    0.019   -0.043    1.488  3.793  0.025 
 H2 #13     C6 #9       3.379   -0.001    0.103   -0.104    1.106  3.793  0.025 
 H2 #13     H1 #12      2.490    0.049    0.185   -0.136    2.206  2.970  0.022 
 H3 #14     C1 #4       3.410   -0.006    0.093   -0.098   -1.619  3.793  0.025 
 H3 #14     C5 #8       3.385   -0.002    0.101   -0.103    1.273  3.793  0.025 
 H3 #14     C6 #9       3.854   -0.024    0.020   -0.044    1.295  3.793  0.025 
 H3 #14     H2 #13      2.480    0.054    0.194   -0.139    2.215  2.970  0.022 
 H4 #15     N1 #3       2.810    0.224    0.501   -0.277   -6.231  3.563  0.030 
 H4 #15     C1 #4       3.908   -0.024    0.017   -0.040   -1.888  3.793  0.025 
 H4 #15     C2 #5       3.412   -0.006    0.092   -0.098   -1.619  3.793  0.025 
 H4 #15     C6 #9       3.411   -0.006    0.092   -0.098    1.096  3.793  0.025 
 H4 #15     C8 #11      2.774    0.300    0.603   -0.303    5.293  3.599  0.028 
 H4 #15     H3 #14      2.475    0.057    0.198   -0.141    2.220  2.970  0.022 
 H11 #16    C4 #7       3.002    0.175    0.399   -0.224    0.000  3.793  0.025 
 H11 #16    C5 #8       2.800    0.469    0.820   -0.350    0.000  3.793  0.025 
 H11 #16    C6 #9       4.064   -0.021    0.010   -0.031    0.000  3.793  0.025 
 H11 #16    C7 #10      3.181    0.012    0.142   -0.130    0.000  3.633  0.027 
 H11 #16    H4 #15      2.569    0.018    0.129   -0.111    0.000  2.970  0.022 
 H22 #17    C4 #7       3.002    0.175    0.399   -0.224    0.000  3.793  0.025 
 H22 #17    C5 #8       2.800    0.469    0.820   -0.350    0.000  3.793  0.025 
 H22 #17    C6 #9       4.064   -0.021    0.010   -0.031    0.000  3.793  0.025 
 H22 #17    C7 #10      3.181    0.012    0.142   -0.130    0.000  3.633  0.027 
 H22 #17    H4 #15      2.569    0.018    0.129   -0.111    0.000  2.970  0.022 
 H33 #18    S1 #1       4.311   -0.035    0.013   -0.048    0.000  3.929  0.044 
 H33 #18    O1 #2       2.509    0.431    0.842   -0.411    0.000  3.280  0.036 
 H33 #18    C5 #8       3.406   -0.005    0.094   -0.099    0.000  3.793  0.025 
 H33 #18    C7 #10      2.576    0.842    1.347   -0.506    0.000  3.633  0.027 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


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

 New Subject Molecule:
                                                                       9832115511

 
 
 New Structure Name/Conformational Index: COSSEI
 
 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>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 S1 #1        72    S2 #2        72    C1 #3        41    N1 #4        10
 C2 #5         1    H1 #6        28    H21 #7        5    H22 #8        5
 C2A #9        1    N1A #10      10    H21A #11      5    H22A #12      5
 C1A #13      41    H1A #14      28    S1A #15      72    S2A #16      72
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 S1 #1       S2CM   S2 #2       S2CM   C1 #3       CS2M   N1 #4       NC=S
 C2 #5       CR     H1 #6       HNCS   H21 #7      HC     H22 #8      HC  
 C2A #9      CR     N1A #10     NC=S   H21A #11    HC     H22A #12    HC  
 C1A #13     CS2M   H1A #14     HNCS   S1A #15     S2CM   S2A #16     S2CM
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 S1 #1     -0.750    S2 #2     -0.750    C1 #3      0.796    N1 #4     -0.966
 C2 #5      0.300    H1 #6      0.370    H21 #7     0.000    H22 #8     0.000
 C2A #9     0.300    N1A #10   -0.966    H21A #11   0.000    H22A #12   0.000
 C1A #13    0.796    H1A #14    0.370    S1A #15   -0.750    S2A #16   -0.750
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 S1 #1     -0.500    S2 #2     -0.500    C1 #3      0.000    N1 #4      0.000
 C2 #5      0.000    H1 #6      0.000    H21 #7     0.000    H22 #8     0.000
 C2A #9     0.000    N1A #10    0.000    H21A #11   0.000    H22A #12   0.000
 C1A #13    0.000    H1A #14    0.000    S1A #15   -0.500    S2A #16   -0.500
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)    -73.95317
 
 Bond Stretching          1.00930
 Angle Bending           14.74405
 Out-of-Plane Bending    -0.35923
 Stretch-Bend            -0.56366
 Bond Torsion
     Rotatable Bonds     -0.35389
     Ring Bonds           0.00000
     Total Torsion       -0.35389
 Nonbonded
     vdW Repulsion       26.21834
     vdW Attraction     -15.15227
     Net vdW             11.06607
 Electrostatic          -99.49581
 
     RMS gradient =  1.85E-02 Kcal/A
 OPTIMOL>  # anal
 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 #3         72   41     0      1.688    1.678    0.010     0.034     4.519
 S2 #2      C1 #3         72   41     0      1.700    1.678    0.022     0.146     4.519
 C1 #3      N1 #4         41   10     0      1.332    1.325    0.007     0.024     7.466
 N1 #4      C2 #5         10    1     0      1.457    1.436    0.021     0.140     4.664
 N1 #4      H1 #6         10   28     0      1.010    1.015   -0.005     0.011     6.663
 C2 #5      H21 #7         1    5     0      1.096    1.093    0.003     0.002     4.766
 C2 #5      H22 #8         1    5     0      1.096    1.093    0.003     0.002     4.766
 C2 #5      C2A #9         1    1     0      1.540    1.508    0.032     0.290     4.258
 C2A #9     N1A #10        1   10     0      1.457    1.436    0.021     0.140     4.664
 C2A #9     H21A #11       1    5     0      1.096    1.093    0.003     0.002     4.766
 C2A #9     H22A #12       1    5     0      1.096    1.093    0.003     0.002     4.766
 N1A #10    C1A #13       10   41     0      1.332    1.325    0.007     0.025     7.466
 N1A #10    H1A #14       10   28     0      1.010    1.015   -0.005     0.011     6.663
 C1A #13    S1A #15       41   72     0      1.688    1.678    0.010     0.034     4.519
 C1A #13    S2A #16       41   72     0      1.700    1.678    0.022     0.146     4.519

      TOTAL BOND STRAIN ENERGY =     1.0093


 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   C1 #3      S2    72   41   72    0     123.811    130.128     -6.317      0.833      0.912
 S1   C1 #3      N1    72   41   10    0     124.401    121.240      3.161      0.223      1.039
 S2   C1 #3      N1    72   41   10    0     111.777    121.240     -9.463      2.174      1.039
 C1   N1 #4      C2    41   10    1    0     126.467    118.033      8.434      1.513      1.031
 C1   N1 #4      H1    41   10   28    0     117.330    128.067    -10.737      1.521      0.560
 C2   N1 #4      H1     1   10   28    0     114.715    120.066     -5.351      0.359      0.552
 N1   C2 #5      H21   10    1    5    0     105.415    107.646     -2.231      0.082      0.740
 N1   C2 #5      H22   10    1    5    0     110.240    107.646      2.594      0.107      0.740
 N1   C2 #5      C2A   10    1    1    0     114.141    109.960      4.181      0.391      1.050
 H21  C2 #5      H22    5    1    5    0     105.576    108.836     -3.260      0.123      0.516
 H21  C2 #5      C2A    5    1    1    0     109.191    110.549     -1.358      0.026      0.636
 H22  C2 #5      C2A    5    1    1    0     111.725    110.549      1.176      0.019      0.636
 C2   C2A #9     N1A    1    1   10    0     114.140    109.960      4.180      0.390      1.050
 C2   C2A #9     H21A   1    1    5    0     109.191    110.549     -1.358      0.026      0.636
 C2   C2A #9     H22A   1    1    5    0     111.724    110.549      1.175      0.019      0.636
 N1A  C2A #9     H21A  10    1    5    0     105.415    107.646     -2.231      0.082      0.740
 N1A  C2A #9     H22A  10    1    5    0     110.241    107.646      2.595      0.107      0.740
 H21A C2A #9     H22A   5    1    5    0     105.576    108.836     -3.260      0.123      0.516
 C2A  N1A #10    C1A    1   10   41    0     126.467    118.033      8.434      1.513      1.031
 C2A  N1A #10    H1A    1   10   28    0     114.716    120.066     -5.350      0.359      0.552
 C1A  N1A #10    H1A   41   10   28    0     117.330    128.067    -10.737      1.521      0.560
 N1A  C1A #13    S1A   10   41   72    0     124.401    121.240      3.161      0.223      1.039
 N1A  C1A #13    S2A   10   41   72    0     111.777    121.240     -9.463      2.175      1.039
 S1A  C1A #13    S2A   72   41   72    0     123.810    130.128     -6.318      0.833      0.912

     TOTAL ANGLE STRAIN ENERGY =    14.7441


 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   C1 #3      S2    72   41   72    0     123.811     -6.317      0.010     -0.082      0.500
 S2   C1 #3      S1    72   41   72    0     123.811     -6.317      0.022     -0.172      0.500
 S1   C1 #3      N1    72   41   10    0     124.401      3.161      0.010      0.041      0.500
 N1   C1 #3      S1    10   41   72    0     124.401      3.161      0.007      0.016      0.300
 S2   C1 #3      N1    72   41   10    0     111.777     -9.463      0.022     -0.257      0.500
 N1   C1 #3      S2    10   41   72    0     111.777     -9.463      0.007     -0.048      0.300
 C1   N1 #4      C2    41   10    1    0     126.467      8.434      0.007      0.043      0.300
 C2   N1 #4      C1     1   10   41    0     126.467      8.434      0.021      0.133      0.300
 C1   N1 #4      H1    41   10   28    0     117.330    -10.737      0.007     -0.055      0.300
 H1   N1 #4      C1    28   10   41    0     117.330    -10.737     -0.005      0.013      0.100
 C2   N1 #4      H1     1   10   28    0     114.715     -5.351      0.021     -0.043      0.155
 H1   N1 #4      C2    28   10    1    0     114.715     -5.351     -0.005     -0.003     -0.051
 N1   C2 #5      H21   10    1    5    0     105.415     -2.231      0.021     -0.031      0.261
 H21  C2 #5      N1     5    1   10    0     105.415     -2.231      0.003     -0.001      0.043
 N1   C2 #5      H22   10    1    5    0     110.240      2.594      0.021      0.036      0.261
 H22  C2 #5      N1     5    1   10    0     110.240      2.594      0.003      0.001      0.043
 N1   C2 #5      C2A   10    1    1    0     114.141      4.181      0.021      0.074      0.338
 C2A  C2 #5      N1     1    1   10    0     114.141      4.181      0.032      0.062      0.187
 H21  C2 #5      H22    5    1    5    0     105.576     -3.260      0.003     -0.002      0.115
 H22  C2 #5      H21    5    1    5    0     105.576     -3.260      0.003     -0.002      0.115
 H21  C2 #5      C2A    5    1    1    0     109.191     -1.358      0.003     -0.001      0.070
 C2A  C2 #5      H21    1    1    5    0     109.191     -1.358      0.032     -0.025      0.227
 H22  C2 #5      C2A    5    1    1    0     111.725      1.176      0.003      0.001      0.070
 C2A  C2 #5      H22    1    1    5    0     111.725      1.176      0.032      0.021      0.227
 C2   C2A #9     N1A    1    1   10    0     114.140      4.180      0.032      0.062      0.187
 N1A  C2A #9     C2    10    1    1    0     114.140      4.180      0.021      0.074      0.338
 C2   C2A #9     H21A   1    1    5    0     109.191     -1.358      0.032     -0.025      0.227
 H21A C2A #9     C2     5    1    1    0     109.191     -1.358      0.003     -0.001      0.070
 C2   C2A #9     H22A   1    1    5    0     111.724      1.175      0.032      0.021      0.227
 H22A C2A #9     C2     5    1    1    0     111.724      1.175      0.003      0.001      0.070
 N1A  C2A #9     H21A  10    1    5    0     105.415     -2.231      0.021     -0.031      0.261
 H21A C2A #9     N1A    5    1   10    0     105.415     -2.231      0.003     -0.001      0.043
 N1A  C2A #9     H22A  10    1    5    0     110.241      2.595      0.021      0.036      0.261
 H22A C2A #9     N1A    5    1   10    0     110.241      2.595      0.003      0.001      0.043
 H21A C2A #9     H22A   5    1    5    0     105.576     -3.260      0.003     -0.002      0.115
 H22A C2A #9     H21A   5    1    5    0     105.576     -3.260      0.003     -0.002      0.115
 C2A  N1A #10    C1A    1   10   41    0     126.467      8.434      0.021      0.133      0.300
 C1A  N1A #10    C2A   41   10    1    0     126.467      8.434      0.007      0.043      0.300
 C2A  N1A #10    H1A    1   10   28    0     114.716     -5.350      0.021     -0.043      0.155
 H1A  N1A #10    C2A   28   10    1    0     114.716     -5.350     -0.005     -0.003     -0.051
 C1A  N1A #10    H1A   41   10   28    0     117.330    -10.737      0.007     -0.055      0.300
 H1A  N1A #10    C1A   28   10   41    0     117.330    -10.737     -0.005      0.013      0.100
 N1A  C1A #13    S1A   10   41   72    0     124.401      3.161      0.007      0.016      0.300
 S1A  C1A #13    N1A   72   41   10    0     124.401      3.161      0.010      0.041      0.500
 N1A  C1A #13    S2A   10   41   72    0     111.777     -9.463      0.007     -0.049      0.300
 S2A  C1A #13    N1A   72   41   10    0     111.777     -9.463      0.022     -0.257      0.500
 S1A  C1A #13    S2A   72   41   72    0     123.810     -6.318      0.010     -0.082      0.500
 S2A  C1A #13    S1A   72   41   72    0     123.810     -6.318      0.022     -0.172      0.500

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.5637


 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
 --------------------------------------------------------------------------------
 S1   C1   S2   N1 #4         72 41 72 10         1.127       0.005      0.180
 S1   C1   N1   S2 #2         72 41 10 72        -1.135       0.005      0.180
 S2   C1   N1   S1 #1         72 41 10 72         1.009       0.004      0.180
 C1   N1   C2   H1 #6         41 10  1 28        13.044      -0.075     -0.020
 C1   N1   H1   C2 #5         41 10 28  1       -11.789      -0.061     -0.020
 C2   N1   H1   C1 #3          1 10 28 41        11.526      -0.058     -0.020
 C2A  N1A  C1A  H1A #14        1 10 41 28        13.041      -0.075     -0.020
 C2A  N1A  H1A  C1A #13        1 10 28 41       -11.524      -0.058     -0.020
 C1A  N1A  H1A  C2A #9        41 10 28  1        11.787      -0.061     -0.020
 N1A  C1A  S1A  S2A #16       10 41 72 72        -1.136       0.005      0.180
 N1A  C1A  S2A  S1A #15       10 41 72 72         1.009       0.004      0.180
 S1A  C1A  S2A  N1A #10       72 41 72 10        -1.128       0.005      0.180

     TOTAL OUT-OF-PLANE STRAIN ENERGY =    -0.3592


 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 #3      N1 #4      C2       72  41  10   1     0     -11.782     0.250   0.000   6.000   0.000
 S1   C1 #3      N1 #4      H1       72  41  10  28     0    -177.065     0.016   0.000   6.000   0.000
 S2   C1 #3      N1 #4      C2       72  41  10   1     0     169.440     0.202   0.000   6.000   0.000
 S2   C1 #3      N1 #4      H1       72  41  10  28     0       4.158     0.032   0.000   6.000   0.000
 C1   N1 #4      C2 #5      H21      41  10   1   5     0     162.065     0.205   0.000   0.000   1.000
 C1   N1 #4      C2 #5      H22      41  10   1   5     0      48.579     0.087   0.000   0.000   1.000
 C1   N1 #4      C2 #5      C2A      41  10   1   1     0     -78.117     0.209   0.000   0.000   1.000
 N1   C2 #5      C2A #9     N1A      10   1   1  10     0     180.000     0.000   0.000   0.000   0.300
 N1   C2 #5      C2A #9     H21A     10   1   1   5     0      62.327     0.002   0.000   0.000   0.427
 N1   C2 #5      C2A #9     H22A     10   1   1   5     0     -54.079     0.010   0.000   0.000   0.427
 C2   C2A #9     N1A #10    C1A       1   1  10  41     0      78.118     0.209   0.000   0.000   1.000
 C2   C2A #9     N1A #10    H1A       1   1  10  28     0     -87.498     0.050   0.552  -0.380   0.326
 H1   N1 #4      C2 #5      H21      28  10   1   5     0     -32.321    -0.448  -0.616   0.000   0.274
 H1   N1 #4      C2 #5      H22      28  10   1   5     0    -145.807     0.114  -0.616   0.000   0.274
 H1   N1 #4      C2 #5      C2A      28  10   1   1     0      87.497     0.050   0.552  -0.380   0.326
 H21  C2 #5      C2A #9     N1A       5   1   1  10     0     -62.328     0.002   0.000   0.000   0.427
 H21  C2 #5      C2A #9     H21A      5   1   1   5     0     180.000     0.000   0.284  -1.386   0.314
 H21  C2 #5      C2A #9     H22A      5   1   1   5     0      63.594    -0.904   0.284  -1.386   0.314
 H22  C2 #5      C2A #9     N1A       5   1   1  10     0      54.079     0.010   0.000   0.000   0.427
 H22  C2 #5      C2A #9     H21A      5   1   1   5     0     -63.594    -0.904   0.284  -1.386   0.314
 H22  C2 #5      C2A #9     H22A      5   1   1   5     0    -180.000     0.000   0.284  -1.386   0.314
 C2A  N1A #10    C1A #13    S1A       1  10  41  72     0      11.782     0.250   0.000   6.000   0.000
 C2A  N1A #10    C1A #13    S2A       1  10  41  72     0    -169.441     0.201   0.000   6.000   0.000
 H21A C2A #9     N1A #10    C1A       5   1  10  41     0    -162.064     0.205   0.000   0.000   1.000
 H21A C2A #9     N1A #10    H1A       5   1  10  28     0      32.320    -0.448  -0.616   0.000   0.274
 H22A C2A #9     N1A #10    C1A       5   1  10  41     0     -48.577     0.087   0.000   0.000   1.000
 H22A C2A #9     N1A #10    H1A       5   1  10  28     0     145.806     0.114  -0.616   0.000   0.274
 H1A  N1A #10    C1A #13    S1A      28  10  41  72     0     177.068     0.016   0.000   6.000   0.000
 H1A  N1A #10    C1A #13    S2A      28  10  41  72     0      -4.156     0.032   0.000   6.000   0.000

   TOTAL TORSION STRAIN ENERGY =    -0.3539


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

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
   -88.784    11.066    26.218   -15.152   -99.496    -0.354

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C2 #5      S1 #1       3.170    2.932    4.857   -1.926  -17.407  4.393  0.117 
 C2 #5      S2 #2       3.937   -0.020    0.458   -0.477  -14.060  4.393  0.117 
 H1 #6      S2 #2       2.521    0.026    0.170   -0.144  -26.878  2.924  0.028 
 H21 #7     S1 #1       4.170   -0.037    0.039   -0.076    0.000  4.182  0.037 
 H21 #7     S2 #2       4.523   -0.031    0.014   -0.045    0.000  4.182  0.037 
 H21 #7     C1 #3       3.296   -0.011    0.093   -0.104    0.000  3.633  0.027 
 H21 #7     H1 #6       2.243    0.117    0.292   -0.175    0.000  2.792  0.021 
 H22 #8     S1 #1       2.918    1.372    2.136   -0.765    0.000  4.182  0.037 
 H22 #8     S2 #2       4.380   -0.035    0.021   -0.055    0.000  4.182  0.037 
 H22 #8     C1 #3       2.766    0.350    0.671   -0.321    0.000  3.633  0.027 
 H22 #8     H1 #6       2.926   -0.020    0.012   -0.031    0.000  2.792  0.021 
 C2A #9     S1 #1       3.720    0.204    0.894   -0.690  -19.827  4.393  0.117 
 C2A #9     S2 #2       4.644   -0.105    0.057   -0.162  -15.922  4.393  0.117 
 C2A #9     C1 #3       3.284    0.201    0.659   -0.458   17.844  3.961  0.068 
 C2A #9     H1 #6       3.000   -0.018    0.100   -0.117    9.067  3.276  0.033 
 N1A #10    S1 #1       4.775   -0.095    0.038   -0.133   49.868  4.379  0.118 
 N1A #10    N1 #4       3.812   -0.071    0.093   -0.165   60.192  3.890  0.072 
 N1A #10    H21 #7      2.791    0.250    0.539   -0.290    0.000  3.563  0.030 
 N1A #10    H22 #8      2.770    0.280    0.584   -0.304    0.000  3.563  0.030 
 H21A #11   S1 #1       3.163    0.520    0.977   -0.457    0.000  4.182  0.037 
 H21A #11   S2 #2       4.485   -0.032    0.015   -0.047    0.000  4.182  0.037 
 H21A #11   C1 #3       3.104    0.037    0.190   -0.153    0.000  3.633  0.027 
 H21A #11   N1 #4       2.791    0.250    0.539   -0.290    0.000  3.563  0.030 
 H21A #11   H21 #7      3.064   -0.021    0.014   -0.035    0.000  2.970  0.022 
 H21A #11   H22 #8      2.547    0.025    0.143   -0.117    0.000  2.970  0.022 
 H22A #12   S1 #1       4.361   -0.035    0.022   -0.057    0.000  4.182  0.037 
 H22A #12   C1 #3       3.604   -0.027    0.030   -0.058    0.000  3.633  0.027 
 H22A #12   N1 #4       2.770    0.280    0.584   -0.304    0.000  3.563  0.030 
 H22A #12   H1 #6       2.909   -0.020    0.012   -0.032    0.000  2.792  0.021 
 H22A #12   H21 #7      2.547    0.025    0.143   -0.117    0.000  2.970  0.022 
 H22A #12   H22 #8      3.110   -0.020    0.012   -0.032    0.000  2.970  0.022 
 C1A #13    C2 #5       3.284    0.201    0.659   -0.458   17.844  3.961  0.068 
 C1A #13    H21 #7      3.104    0.037    0.190   -0.153    0.000  3.633  0.027 
 C1A #13    H22 #8      3.604   -0.027    0.030   -0.058    0.000  3.633  0.027 
 C1A #13    H21A #11    3.296   -0.011    0.093   -0.104    0.000  3.633  0.027 
 C1A #13    H22A #12    2.766    0.350    0.671   -0.321    0.000  3.633  0.027 
 H1A #14    C2 #5       3.000   -0.018    0.100   -0.117    9.067  3.276  0.033 
 H1A #14    H22 #8      2.909   -0.020    0.012   -0.032    0.000  2.792  0.021 
 H1A #14    H21A #11    2.243    0.117    0.292   -0.175    0.000  2.792  0.021 
 H1A #14    H22A #12    2.926   -0.020    0.012   -0.031    0.000  2.792  0.021 
 S1A #15    N1 #4       4.775   -0.095    0.038   -0.133   49.867  4.379  0.118 
 S1A #15    C2 #5       3.720    0.204    0.894   -0.690  -19.827  4.393  0.117 
 S1A #15    H21 #7      3.163    0.520    0.977   -0.457    0.000  4.182  0.037 
 S1A #15    H22 #8      4.362   -0.035    0.022   -0.057    0.000  4.182  0.037 
 S1A #15    C2A #9      3.170    2.932    4.857   -1.925  -17.407  4.393  0.117 
 S1A #15    H21A #11    4.170   -0.037    0.039   -0.076    0.000  4.182  0.037 
 S1A #15    H22A #12    2.918    1.371    2.136   -0.765    0.000  4.182  0.037 
 S2A #16    C2 #5       4.644   -0.105    0.057   -0.162  -15.922  4.393  0.117 
 S2A #16    H21 #7      4.485   -0.032    0.015   -0.047    0.000  4.182  0.037 
 S2A #16    C2A #9      3.937   -0.020    0.458   -0.478  -14.060  4.393  0.117 
 S2A #16    H21A #11    4.523   -0.031    0.014   -0.045    0.000  4.182  0.037 
 S2A #16    H22A #12    4.380   -0.035    0.021   -0.055    0.000  4.182  0.037 
 S2A #16    H1A #14     2.521    0.026    0.170   -0.144  -26.878  2.924  0.028 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


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

 New Subject Molecule:
                                                                       9832115511

 
 
 New Structure Name/Conformational Index: COSWIQ

 RING  1 HAS   1 SUBRINGS
 
 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>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 N1 #1         9    C2 #2         3    C3 #3         2    C4 #4         2
 C5 #5         2    C6 #6         2    C7 #7         2    C8 #8         2
 O9 #9         6    C10 #10       1    C11 #11       4    N12 #12      42
 C13 #13       2    C14 #14       2    H3 #15        5    H4 #16        5
 H6 #17        5    H7 #18        5    H101 #19      5    H102 #20      5
 H103 #21      5    H13 #22       5    H1 #23        5    H2 #24        5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 N1 #1       N=C    C2 #2       C=N    C3 #3       C=C    C4 #4       C=C 
 C5 #5       C=C    C6 #6       C=C    C7 #7       C=C    C8 #8       C=C 
 O9 #9       OC=N   C10 #10     CR     C11 #11     CSP    N12 #12     NSP 
 C13 #13     C=C    C14 #14     C=C    H3 #15      HC     H4 #16      HC  
 H6 #17      HC     H7 #18      HC     H101 #19    HC     H102 #20    HC  
 H103 #21    HC     H13 #22     HC     H1 #23      HC     H2 #24      HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 N1 #1     -0.621    C2 #2      0.586    C3 #3     -0.136    C4 #4     -0.150
 C5 #5      0.065    C6 #6     -0.150    C7 #7     -0.150    C8 #8      0.171
 O9 #9     -0.430    C10 #10    0.280    C11 #11    0.492    N12 #12   -0.557
 C13 #13   -0.150    C14 #14   -0.300    H3 #15     0.150    H4 #16     0.150
 H6 #17     0.150    H7 #18     0.150    H101 #19   0.000    H102 #20   0.000
 H103 #21   0.000    H13 #22    0.150    H1 #23     0.150    H2 #24     0.150
 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
 O9 #9      0.000    C10 #10    0.000    C11 #11    0.000    N12 #12    0.000
 C13 #13    0.000    C14 #14    0.000    H3 #15     0.000    H4 #16     0.000
 H6 #17     0.000    H7 #18     0.000    H101 #19   0.000    H102 #20   0.000
 H103 #21   0.000    H13 #22    0.000    H1 #23     0.000    H2 #24     0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     27.25872
 
 Bond Stretching          1.40799
 Angle Bending            9.31062
 Out-of-Plane Bending     0.07398
 Stretch-Bend             0.10760
 Bond Torsion
     Rotatable Bonds      0.31430
     Ring Bonds          13.67026
     Total Torsion       13.98456
 Nonbonded
     vdW Repulsion       48.24264
     vdW Attraction     -25.97256
     Net vdW             22.27009
 Electrostatic          -19.89613
 
     RMS gradient =  2.54E-02 Kcal/A
 OPTIMOL>  # anal
 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          9    3     0      1.287    1.290   -0.003     0.009    10.077
 N1 #1      C8 #8          9    2     1      1.372    1.360    0.012     0.064     6.385
 C2 #2      C3 #3          3    2     1      1.479    1.468    0.011     0.036     4.565
 C2 #2      O9 #9          3    6     0      1.362    1.355    0.007     0.018     5.801
 C3 #3      C4 #4          2    2     0      1.342    1.333    0.009     0.051     9.505
 C3 #3      H3 #15         2    5     0      1.083    1.083    0.000     0.000     5.170
 C4 #4      C5 #5          2    2     1      1.456    1.430    0.026     0.243     5.310
 C4 #4      H4 #16         2    5     0      1.089    1.083    0.006     0.014     5.170
 C5 #5      C6 #6          2    2     0      1.348    1.333    0.015     0.143     9.505
 C5 #5      C11 #11        2    4     1      1.431    1.415    0.016     0.107     5.657
 C6 #6      C7 #7          2    2     1      1.450    1.430    0.020     0.146     5.310
 C6 #6      H6 #17         2    5     0      1.090    1.083    0.007     0.018     5.170
 C7 #7      C8 #8          2    2     0      1.347    1.333    0.014     0.129     9.505
 C7 #7      H7 #18         2    5     0      1.088    1.083    0.005     0.010     5.170
 C8 #8      C13 #13        2    2     1      1.459    1.430    0.029     0.299     5.310
 O9 #9      C10 #10        6    1     0      1.432    1.418    0.014     0.066     5.047
 C10 #10    H101 #19       1    5     0      1.094    1.093    0.001     0.000     4.766
 C10 #10    H102 #20       1    5     0      1.094    1.093    0.001     0.001     4.766
 C10 #10    H103 #21       1    5     0      1.094    1.093    0.001     0.001     4.766
 C11 #11    N12 #12        4   42     0      1.161    1.160    0.001     0.001    16.582
 C13 #13    C14 #14        2    2     0      1.341    1.333    0.008     0.042     9.505
 C13 #13    H13 #22        2    5     0      1.088    1.083    0.005     0.010     5.170
 C14 #14    H1 #23         2    5     0      1.085    1.083    0.002     0.002     5.170
 C14 #14    H2 #24         2    5     0      1.085    1.083    0.002     0.001     5.170

      TOTAL BOND STRAIN ENERGY =     1.4080


 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     3    9    2    1     119.158    109.856      9.302      2.203      1.242
 N1   C2 #2      C3     9    3    2    1     132.020    122.253      9.767      1.619      0.831
 N1   C2 #2      O9     9    3    6    0     122.228    119.478      2.750      0.207      1.275
 C3   C2 #2      O9     2    3    6    1     105.752    106.510     -0.758      0.012      0.932
 C2   C3 #3      C4     3    2    2    1     122.029    111.297     10.732      1.273      0.545
 C2   C3 #3      H3     3    2    5    1     116.101    117.291     -1.190      0.015      0.487
 C4   C3 #3      H3     2    2    5    0     121.668    121.004      0.664      0.005      0.535
 C3   C4 #4      C5     2    2    2    1     126.276    121.550      4.726      0.354      0.747
 C3   C4 #4      H4     2    2    5    0     118.181    121.004     -2.823      0.095      0.535
 C5   C4 #4      H4     2    2    5    1     115.501    118.442     -2.941      0.090      0.463
 C4   C5 #5      C6     2    2    2    1     123.876    121.550      2.326      0.087      0.747
 C4   C5 #5      C11    2    2    4    2     116.920    119.794     -2.874      0.164      0.889
 C6   C5 #5      C11    2    2    4    1     119.070    121.053     -1.983      0.079      0.902
 C5   C6 #6      C7     2    2    2    1     125.771    121.550      4.221      0.283      0.747
 C5   C6 #6      H6     2    2    5    0     119.842    121.004     -1.162      0.016      0.535
 C7   C6 #6      H6     2    2    5    1     114.274    118.442     -4.168      0.181      0.463
 C6   C7 #7      C8     2    2    2    1     126.169    121.550      4.619      0.338      0.747
 C6   C7 #7      H7     2    2    5    1     114.063    118.442     -4.379      0.201      0.463
 C8   C7 #7      H7     2    2    5    0     119.748    121.004     -1.256      0.019      0.535
 N1   C8 #8      C7     9    2    2    1     124.841    123.536      1.305      0.036      0.960
 N1   C8 #8      C13    9    2    2    2     115.203    116.273     -1.070      0.026      1.045
 C7   C8 #8      C13    2    2    2    1     119.760    121.550     -1.790      0.053      0.747
 C2   O9 #9      C10    3    6    1    0     116.010    108.055      7.955      1.209      0.923
 O9   C10 #10    H101   6    1    5    0     107.887    108.577     -0.690      0.008      0.781
 O9   C10 #10    H102   6    1    5    0     110.484    108.577      1.907      0.061      0.781
 O9   C10 #10    H103   6    1    5    0     110.552    108.577      1.975      0.066      0.781
 H101 C10 #10    H102   5    1    5    0     108.387    108.836     -0.449      0.002      0.516
 H101 C10 #10    H103   5    1    5    0     108.370    108.836     -0.466      0.002      0.516
 H102 C10 #10    H103   5    1    5    0     111.055    108.836      2.219      0.055      0.516
 C5   C11 #11    N12    2    4   42    1     179.197    180.000     -0.803      0.007      0.474
 C8   C13 #13    C14    2    2    2    1     125.967    121.550      4.417      0.310      0.747
 C8   C13 #13    H13    2    2    5    1     116.548    118.442     -1.894      0.037      0.463
 C14  C13 #13    H13    2    2    5    0     117.486    121.004     -3.518      0.149      0.535
 C13  C14 #14    H1     2    2    5    0     121.890    121.004      0.886      0.009      0.535
 C13  C14 #14    H2     2    2    5    0     120.733    121.004     -0.271      0.001      0.535
 H1   C14 #14    H2     5    2    5    0     117.375    119.523     -2.148      0.037      0.365

     TOTAL ANGLE STRAIN ENERGY =     9.3106


 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     3    9    2    1     119.158      9.302     -0.003     -0.024      0.300
 C8   N1 #1      C2     2    9    3    1     119.158      9.302      0.012      0.083      0.300
 N1   C2 #2      C3     9    3    2    1     132.020      9.767     -0.003     -0.051      0.610
 C3   C2 #2      N1     2    3    9    1     132.020      9.767      0.011      0.059      0.227
 N1   C2 #2      O9     9    3    6    0     122.228      2.750     -0.003     -0.007      0.300
 O9   C2 #2      N1     6    3    9    0     122.228      2.750      0.007      0.014      0.300
 C3   C2 #2      O9     2    3    6    1     105.752     -0.758      0.011     -0.009      0.429
 O9   C2 #2      C3     6    3    2    1     105.752     -0.758      0.007     -0.006      0.473
 C2   C3 #3      C4     3    2    2    2     122.029     10.732      0.011      0.032      0.112
 C4   C3 #3      C2     2    2    3    2     122.029     10.732      0.009      0.036      0.155
 C2   C3 #3      H3     3    2    5    1     116.101     -1.190      0.011     -0.008      0.264
 H3   C3 #3      C2     5    2    3    1     116.101     -1.190      0.000      0.000      0.156
 C4   C3 #3      H3     2    2    5    0     121.668      0.664      0.009      0.003      0.207
 H3   C3 #3      C4     5    2    2    0     121.668      0.664      0.000      0.000      0.157
 C3   C4 #4      C5     2    2    2    1     126.276      4.726      0.009      0.023      0.219
 C5   C4 #4      C3     2    2    2    1     126.276      4.726      0.026      0.077      0.250
 C3   C4 #4      H4     2    2    5    0     118.181     -2.823      0.009     -0.013      0.207
 H4   C4 #4      C3     5    2    2    0     118.181     -2.823      0.006     -0.007      0.157
 C5   C4 #4      H4     2    2    5    1     115.501     -2.941      0.026     -0.051      0.267
 H4   C4 #4      C5     5    2    2    1     115.501     -2.941      0.006     -0.007      0.159
 C4   C5 #5      C6     2    2    2    1     123.876      2.326      0.026      0.038      0.250
 C6   C5 #5      C4     2    2    2    1     123.876      2.326      0.015      0.019      0.219
 C4   C5 #5      C11    2    2    4    3     116.920     -2.874      0.026     -0.056      0.300
 C11  C5 #5      C4     4    2    2    3     116.920     -2.874      0.016     -0.036      0.300
 C6   C5 #5      C11    2    2    4    2     119.070     -1.983      0.015     -0.022      0.300
 C11  C5 #5      C6     4    2    2    2     119.070     -1.983      0.016     -0.025      0.300
 C5   C6 #6      C7     2    2    2    1     125.771      4.221      0.015      0.034      0.219
 C7   C6 #6      C5     2    2    2    1     125.771      4.221      0.020      0.053      0.250
 C5   C6 #6      H6     2    2    5    0     119.842     -1.162      0.015     -0.009      0.207
 H6   C6 #6      C5     5    2    2    0     119.842     -1.162      0.007     -0.003      0.157
 C7   C6 #6      H6     2    2    5    1     114.274     -4.168      0.020     -0.056      0.267
 H6   C6 #6      C7     5    2    2    1     114.274     -4.168      0.007     -0.012      0.159
 C6   C7 #7      C8     2    2    2    1     126.169      4.619      0.020      0.058      0.250
 C8   C7 #7      C6     2    2    2    1     126.169      4.619      0.014      0.035      0.219
 C6   C7 #7      H7     2    2    5    1     114.063     -4.379      0.020     -0.059      0.267
 H7   C7 #7      C6     5    2    2    1     114.063     -4.379      0.005     -0.009      0.159
 C8   C7 #7      H7     2    2    5    0     119.748     -1.256      0.014     -0.009      0.207
 H7   C7 #7      C8     5    2    2    0     119.748     -1.256      0.005     -0.003      0.157
 N1   C8 #8      C7     9    2    2    2     124.841      1.305      0.012      0.012      0.300
 C7   C8 #8      N1     2    2    9    2     124.841      1.305      0.014      0.014      0.300
 N1   C8 #8      C13    9    2    2    3     115.203     -1.070      0.012     -0.010      0.300
 C13  C8 #8      N1     2    2    9    3     115.203     -1.070      0.029     -0.023      0.300
 C7   C8 #8      C13    2    2    2    1     119.760     -1.790      0.014     -0.014      0.219
 C13  C8 #8      C7     2    2    2    1     119.760     -1.790      0.029     -0.032      0.250
 C2   O9 #9      C10    3    6    1    0     116.010      7.955      0.007      0.034      0.252
 C10  O9 #9      C2     1    6    3    0     116.010      7.955      0.014     -0.042     -0.153
 O9   C10 #10    H101   6    1    5    0     107.887     -0.690      0.014     -0.010      0.436
 H101 C10 #10    O9     5    1    6    0     107.887     -0.690      0.001      0.000      0.013
 O9   C10 #10    H102   6    1    5    0     110.484      1.907      0.014      0.028      0.436
 H102 C10 #10    O9     5    1    6    0     110.484      1.907      0.001      0.000      0.013
 O9   C10 #10    H103   6    1    5    0     110.552      1.975      0.014      0.029      0.436
 H103 C10 #10    O9     5    1    6    0     110.552      1.975      0.001      0.000      0.013
 H101 C10 #10    H102   5    1    5    0     108.387     -0.449      0.001      0.000      0.115
 H102 C10 #10    H101   5    1    5    0     108.387     -0.449      0.001      0.000      0.115
 H101 C10 #10    H103   5    1    5    0     108.370     -0.466      0.001      0.000      0.115
 H103 C10 #10    H101   5    1    5    0     108.370     -0.466      0.001      0.000      0.115
 H102 C10 #10    H103   5    1    5    0     111.055      2.219      0.001      0.001      0.115
 H103 C10 #10    H102   5    1    5    0     111.055      2.219      0.001      0.001      0.115
 C8   C13 #13    C14    2    2    2    1     125.967      4.417      0.029      0.080      0.250
 C14  C13 #13    C8     2    2    2    1     125.967      4.417      0.008      0.019      0.219
 C8   C13 #13    H13    2    2    5    1     116.548     -1.894      0.029     -0.037      0.267
 H13  C13 #13    C8     5    2    2    1     116.548     -1.894      0.005     -0.004      0.159
 C14  C13 #13    H13    2    2    5    0     117.486     -3.518      0.008     -0.014      0.207
 H13  C13 #13    C14    5    2    2    0     117.486     -3.518      0.005     -0.007      0.157
 C13  C14 #14    H1     2    2    5    0     121.890      0.886      0.008      0.004      0.207
 H1   C14 #14    C13    5    2    2    0     121.890      0.886      0.002      0.001      0.157
 C13  C14 #14    H2     2    2    5    0     120.733     -0.271      0.008     -0.001      0.207
 H2   C14 #14    C13    5    2    2    0     120.733     -0.271      0.002      0.000      0.157
 H1   C14 #14    H2     5    2    5    0     117.375     -2.148      0.002     -0.002      0.140
 H2   C14 #14    H1     5    2    5    0     117.375     -2.148      0.002     -0.001      0.140

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.1076


 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   O9 #9          9  3  2  6         0.127       0.000      0.130
 N1   C2   O9   C3 #3          9  3  6  2        -0.112       0.000      0.130
 C3   C2   O9   N1 #1          2  3  6  9         0.098       0.000      0.130
 C2   C3   C4   H3 #15         3  2  2  5        -4.567       0.005      0.012
 C2   C3   H3   C4 #4          3  2  5  2         4.311       0.005      0.012
 C4   C3   H3   C2 #2          2  2  5  3        -4.549       0.005      0.012
 C3   C4   C5   H4 #16         2  2  2  5        -2.172       0.001      0.013
 C3   C4   H4   C5 #5          2  2  5  2         1.987       0.001      0.013
 C5   C4   H4   C3 #3          2  2  5  2        -1.940       0.001      0.013
 C4   C5   C6   C11 #11        2  2  2  4         3.804       0.006      0.020
 C4   C5   C11  C6 #6          2  2  4  2        -3.542       0.005      0.020
 C6   C5   C11  C4 #4          2  2  4  2         3.613       0.006      0.020
 C5   C6   C7   H6 #17         2  2  2  5         3.550       0.004      0.013
 C5   C6   H6   C7 #7          2  2  5  2        -3.320       0.003      0.013
 C7   C6   H6   C5 #5          2  2  5  2         3.159       0.003      0.013
 C6   C7   C8   H7 #18         2  2  2  5        -1.500       0.001      0.013
 C6   C7   H7   C8 #8          2  2  5  2         1.326       0.001      0.013
 C8   C7   H7   C6 #6          2  2  5  2        -1.394       0.001      0.013
 N1   C8   C7   C13 #13        9  2  2  2         4.634       0.009      0.020
 N1   C8   C13  C7 #7          9  2  2  2        -4.202       0.008      0.020
 C7   C8   C13  N1 #1          2  2  2  9         4.380       0.008      0.020
 C8   C13  C14  H13 #22        2  2  2  5         0.074       0.000      0.013
 C8   C13  H13  C14 #14        2  2  5  2        -0.067       0.000      0.013
 C14  C13  H13  C8 #8          2  2  5  2         0.067       0.000      0.013
 C13  C14  H1   H2 #24         2  2  5  5        -0.499       0.000      0.006
 C13  C14  H2   H1 #23         2  2  5  5         0.492       0.000      0.006
 H1   C14  H2   C13 #13        5  2  5  2        -0.477       0.000      0.006

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0740


 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        9   3   2   2     1      61.932     1.398   0.296   1.514   0.481
 N1   C2 #2      C3 #3      H3        9   3   2   5     1    -123.155     0.532  -0.290   1.519  -0.470
 N1   C2 #2      O9 #9      C10       9   3   6   1     0      -1.492     0.004   0.000   5.500   0.000
 N1   C8 #8      C7 #7      C6        9   2   2   2     0       4.362     0.069   0.000  12.000   0.000
 N1   C8 #8      C7 #7      H7        9   2   2   5     0    -173.911     0.135   0.000  12.000   0.000
 N1   C8 #8      C13 #13    C14       9   2   2   2     1      -3.495     0.007   0.000   1.800   0.000
 N1   C8 #8      C13 #13    H13       9   2   2   5     1     176.587     0.006   0.000   1.800   0.000
 C2   N1 #1      C8 #8      C7        3   9   2   2     1     -65.689     1.495   0.000   1.800   0.000
 C2   N1 #1      C8 #8      C13       3   9   2   2     1     119.434     1.365   0.000   1.800   0.000
 C2   C3 #3      C4 #4      C5        3   2   2   2     0      -2.424     0.021   0.000  12.000   0.000
 C2   C3 #3      C4 #4      H4        3   2   2   5     0     175.112     0.087   0.000  12.000   0.000
 C2   O9 #9      C10 #10    H101      3   6   1   5     0    -179.083     0.000   0.572   0.000  -0.304
 C2   O9 #9      C10 #10    H102      3   6   1   5     0      62.597     0.416   0.572   0.000  -0.304
 C2   O9 #9      C10 #10    H103      3   6   1   5     0     -60.745     0.426   0.572   0.000  -0.304
 C3   C2 #2      N1 #1      C8        2   3   9   2     0       2.996     0.044   0.000  16.000   0.000
 C3   C2 #2      O9 #9      C10       2   3   6   1     2     178.624     0.003   0.000   5.500   0.000
 C3   C4 #4      C5 #5      C6        2   2   2   2     1     -54.411     1.165   0.094   1.621   0.877
 C3   C4 #4      C5 #5      C11       2   2   2   4     1     129.856     1.061   0.000   1.800   0.000
 C4   C3 #3      C2 #2      O9        2   2   3   6     1    -118.200     1.101  -0.143   1.466   0.000
 C4   C5 #5      C6 #6      C7        2   2   2   2     0      -0.182     0.000   0.000  12.000   0.000
 C4   C5 #5      C6 #6      H6        2   2   2   5     0    -176.088     0.056   0.000  12.000   0.000
 C5   C4 #4      C3 #3      H3        2   2   2   5     0    -177.055     0.032   0.000  12.000   0.000
 C5   C6 #6      C7 #7      C8        2   2   2   2     1      59.663     1.278   0.094   1.621   0.877
 C5   C6 #6      C7 #7      H7        2   2   2   5     1    -121.980     0.229   0.317   1.421  -0.870
 C6   C5 #5      C4 #4      H4        2   2   2   5     1     127.996     0.111   0.317   1.421  -0.870
 C6   C7 #7      C8 #8      C13       2   2   2   2     0     179.022     0.003   0.000  12.000   0.000
 C7   C6 #6      C5 #5      C11       2   2   2   4     0     175.465     0.075   0.000  12.000   0.000
 C7   C8 #8      C13 #13    C14       2   2   2   2     1    -178.653     0.002   0.094   1.621   0.877
 C7   C8 #8      C13 #13    H13       2   2   2   5     1       1.430    -0.551   0.317   1.421  -0.870
 C8   N1 #1      C2 #2      O9        2   9   3   6     0    -176.854     0.048   0.000  16.000   0.000
 C8   C7 #7      C6 #6      H6        2   2   2   5     1    -124.232     0.181   0.317   1.421  -0.870
 C8   C13 #13    C14 #14    H1        2   2   2   5     0       0.471     0.001   0.000  12.000   0.000
 C8   C13 #13    C14 #14    H2        2   2   2   5     0     179.891     0.000   0.000  12.000   0.000
 O9   C2 #2      C3 #3      H3        6   3   2   5     1      56.713     1.355   0.359   1.539   0.194
 C11  C5 #5      C4 #4      H4        4   2   2   5     1     -47.737     0.986   0.000   1.800   0.000
 C11  C5 #5      C6 #6      H6        4   2   2   5     0      -0.441     0.001   0.000  12.000   0.000
 C13  C8 #8      C7 #7      H7        2   2   2   5     0       0.750     0.002   0.000  12.000   0.000
 H3   C3 #3      C4 #4      H4        5   2   2   5     0       0.480     0.001   0.000  12.000   0.000
 H6   C6 #6      C7 #7      H7        5   2   2   5     1      54.126     0.838  -0.406   1.767   0.000
 H13  C13 #13    C14 #14    H1        5   2   2   5     0    -179.612     0.001   0.000  12.000   0.000
 H13  C13 #13    C14 #14    H2        5   2   2   5     0      -0.192     0.000   0.000  12.000   0.000

   TOTAL TORSION STRAIN ENERGY =    13.9846


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

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
     2.688    22.270    48.243   -25.973   -19.896     0.314

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C4 #4      N1 #1       3.240    0.339    0.874   -0.535    7.052  4.015  0.066 
 C5 #5      N1 #1       3.333    0.191    0.636   -0.445   -3.962  4.015  0.066 
 C5 #5      C2 #2       2.989    1.469    2.495   -1.026    3.120  4.095  0.067 
 C6 #6      N1 #1       2.988    1.144    2.042   -0.898    7.636  4.015  0.066 
 C6 #6      C2 #2       3.195    0.596    1.266   -0.669   -8.989  4.095  0.067 
 C6 #6      C3 #3       3.165    0.969    1.807   -0.838    1.576  4.193  0.068 
 C7 #7      C2 #2       3.021    1.289    2.248   -0.959   -7.124  4.095  0.067 
 C7 #7      C3 #3       3.230    0.732    1.468   -0.736    2.059  4.193  0.068 
 C7 #7      C4 #4       3.007    1.832    2.995   -1.163    1.833  4.193  0.068 
 C8 #8      C3 #3       2.947    2.295    3.617   -1.322   -1.927  4.193  0.068 
 C8 #8      C4 #4       3.302    0.524    1.164   -0.639   -2.541  4.193  0.068 
 C8 #8      C5 #5       3.221    0.762    1.511   -0.749    0.846  4.193  0.068 
 O9 #9      C4 #4       3.313    0.129    0.514   -0.385    4.777  3.936  0.063 
 O9 #9      C5 #5       3.900   -0.063    0.070   -0.133   -2.350  3.936  0.063 
 O9 #9      C6 #6       4.312   -0.050    0.019   -0.069    4.910  3.936  0.063 
 O9 #9      C7 #7       4.327   -0.049    0.018   -0.067    4.893  3.936  0.063 
 O9 #9      C8 #8       3.565   -0.023    0.216   -0.239   -5.066  3.936  0.063 
 C10 #10    N1 #1       2.683    2.693    4.160   -1.467  -15.845  3.867  0.069 
 C10 #10    C3 #3       3.614    0.005    0.296   -0.291   -2.581  4.075  0.067 
 C10 #10    C4 #4       4.595   -0.047    0.014   -0.060   -3.003  4.075  0.067 
 C10 #10    C8 #8       4.054   -0.067    0.071   -0.138    3.874  4.075  0.067 
 C11 #11    N1 #1       4.575   -0.043    0.011   -0.055  -21.940  3.991  0.067 
 C11 #11    C2 #2       4.136   -0.066    0.055   -0.122   22.863  4.073  0.067 
 C11 #11    C3 #3       3.601    0.063    0.417   -0.354   -4.552  4.174  0.068 
 C11 #11    C7 #7       3.774   -0.023    0.238   -0.261   -4.808  4.174  0.068 
 C11 #11    C8 #8       4.586   -0.053    0.020   -0.073    6.027  4.174  0.068 
 N12 #12    C3 #3       4.632   -0.045    0.012   -0.057    5.357  4.055  0.068 
 N12 #12    C4 #4       3.501    0.061    0.415   -0.353    5.862  4.055  0.068 
 N12 #12    C6 #6       3.454    0.100    0.485   -0.386    5.940  4.055  0.068 
 C13 #13    C2 #2       3.365    0.240    0.719   -0.479   -6.405  4.095  0.067 
 C13 #13    C3 #3       4.014   -0.062    0.118   -0.180    1.662  4.193  0.068 
 C13 #13    C4 #4       4.527   -0.057    0.025   -0.082    1.632  4.193  0.068 
 C13 #13    C5 #5       4.600   -0.053    0.020   -0.074   -0.696  4.193  0.068 
 C13 #13    C6 #6       3.808   -0.028    0.226   -0.254    1.452  4.193  0.068 
 C13 #13    O9 #9       4.518   -0.040    0.010   -0.051    4.689  3.936  0.063 
 C14 #14    N1 #1       2.836    2.129    3.384   -1.255   16.079  4.015  0.066 
 C14 #14    C2 #2       3.743   -0.034    0.206   -0.241  -15.380  4.095  0.067 
 C14 #14    C3 #3       4.581   -0.054    0.022   -0.076    2.917  4.193  0.068 
 C14 #14    C7 #7       3.685    0.021    0.336   -0.315    3.001  4.193  0.068 
 C14 #14    C10 #10     4.682   -0.043    0.011   -0.053   -5.895  4.075  0.067 
 H3 #15     N1 #1       3.288   -0.026    0.066   -0.092   -6.951  3.489  0.031 
 H3 #15     C5 #5       3.474   -0.013    0.074   -0.087    0.689  3.793  0.025 
 H3 #15     C8 #8       3.737   -0.024    0.030   -0.054    2.249  3.793  0.025 
 H3 #15     O9 #9       2.582    0.337    0.700   -0.363   -6.102  3.325  0.035 
 H4 #16     C2 #2       3.444   -0.024    0.054   -0.078    6.261  3.633  0.027 
 H4 #16     C6 #6       3.276    0.022    0.149   -0.128   -1.685  3.793  0.025 
 H4 #16     C7 #7       3.849   -0.024    0.020   -0.045   -1.916  3.793  0.025 
 H4 #16     C11 #11     2.744    0.557    0.944   -0.387    6.581  3.763  0.025 
 H4 #16     N12 #12     3.581   -0.030    0.028   -0.057   -7.642  3.563  0.030 
 H4 #16     H3 #15      2.425    0.088    0.249   -0.161    2.264  2.970  0.022 
 H6 #17     N1 #1       3.775   -0.026    0.011   -0.037   -8.086  3.489  0.031 
 H6 #17     C4 #4       3.454   -0.011    0.079   -0.090   -1.599  3.793  0.025 
 H6 #17     C8 #8       3.261    0.026    0.157   -0.131    1.929  3.793  0.025 
 H6 #17     C11 #11     2.604    1.004    1.545   -0.541    6.928  3.763  0.025 
 H6 #17     N12 #12     3.414   -0.028    0.051   -0.078   -8.010  3.563  0.030 
 H7 #18     N1 #1       3.378   -0.030    0.047   -0.077   -6.768  3.489  0.031 
 H7 #18     C4 #4       3.789   -0.025    0.025   -0.049   -1.946  3.793  0.025 
 H7 #18     C5 #5       3.244    0.031    0.167   -0.136    0.737  3.793  0.025 
 H7 #18     C13 #13     2.631    0.959    1.480   -0.521   -2.090  3.793  0.025 
 H7 #18     C14 #14     3.971   -0.023    0.014   -0.036   -3.716  3.793  0.025 
 H7 #18     H6 #17      2.510    0.040    0.168   -0.129    2.189  2.970  0.022 
 H101 #19   N1 #1       3.759   -0.026    0.012   -0.038    0.000  3.489  0.031 
 H101 #19   C2 #2       3.274   -0.008    0.101   -0.108    0.000  3.633  0.027 
 H102 #20   N1 #1       2.682    0.346    0.688   -0.343    0.000  3.489  0.031 
 H102 #20   C2 #2       2.685    0.516    0.905   -0.388    0.000  3.633  0.027 
 H102 #20   C3 #3       4.010   -0.022    0.012   -0.034    0.000  3.793  0.025 
 H102 #20   C8 #8       3.962   -0.023    0.014   -0.037    0.000  3.793  0.025 
 H102 #20   C14 #14     3.989   -0.023    0.013   -0.035    0.000  3.793  0.025 
 H103 #21   N1 #1       2.677    0.356    0.703   -0.347    0.000  3.489  0.031 
 H103 #21   C2 #2       2.673    0.547    0.946   -0.400    0.000  3.633  0.027 
 H103 #21   C3 #3       3.989   -0.023    0.013   -0.035    0.000  3.793  0.025 
 H103 #21   C8 #8       3.979   -0.023    0.013   -0.036    0.000  3.793  0.025 
 H13 #22    N1 #1       3.361   -0.030    0.050   -0.080   -6.801  3.489  0.031 
 H13 #22    C7 #7       2.621    0.997    1.530   -0.534   -2.098  3.793  0.025 
 H13 #22    H7 #18      2.353    0.151    0.346   -0.195    3.109  2.970  0.022 
 H1 #23     N1 #1       2.568    0.617    1.070   -0.453  -11.817  3.489  0.031 
 H1 #23     C2 #2       3.341   -0.016    0.079   -0.095    8.601  3.633  0.027 
 H1 #23     C8 #8       2.783    0.505    0.869   -0.364    2.255  3.793  0.025 
 H1 #23     C10 #10     3.828   -0.025    0.013   -0.037    3.596  3.599  0.028 
 H1 #23     H102 #20    3.018   -0.021    0.018   -0.039    0.000  2.970  0.022 
 H1 #23     H13 #22     3.066   -0.021    0.014   -0.035    1.798  2.970  0.022 
 H2 #24     C8 #8       3.470   -0.013    0.075   -0.088    1.815  3.793  0.025 
 H2 #24     H13 #22     2.398    0.109    0.282   -0.173    2.289  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


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

 New Subject Molecule:
                                                                       9832115511

 
 
 New Structure Name/Conformational Index: COTMON

 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>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 N1 #1         8    N2 #2        10    C3 #3         3    N4 #4        10
 C5 #5        37    C6 #6        37    C7 #7        37    C8 #8        37
 C9 #9        37    C10 #10      37    CL1 #11      12    S1 #12       16
 H11 #13      23    H21 #14      23    H2 #15       28    H4 #16       28
 H6 #17        5    H7 #18        5    H9 #19        5    H10 #20       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 N1 #1       NR     N2 #2       NC=S   C3 #3       C=SN   N4 #4       NC=S
 C5 #5       CB     C6 #6       CB     C7 #7       CB     C8 #8       CB  
 C9 #9       CB     C10 #10     CB     CL1 #11     CL     S1 #12      S=C 
 H11 #13     HNR    H21 #14     HNR    H2 #15      HNCS   H4 #16      HNCS
 H6 #17      HC     H7 #18      HC     H9 #19      HC     H10 #20     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 N1 #1     -0.729    N2 #2     -0.421    C3 #3      0.500    N4 #4     -0.547
 C5 #5      0.117    C6 #6     -0.150    C7 #7     -0.150    C8 #8      0.177
 C9 #9     -0.150    C10 #10   -0.150    CL1 #11   -0.177    S1 #12    -0.380
 H11 #13    0.360    H21 #14    0.360    H2 #15     0.370    H4 #16     0.370
 H6 #17     0.150    H7 #18     0.150    H9 #19     0.150    H10 #20    0.150
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 N1 #1      0.000    N2 #2      0.000    C3 #3      0.000    N4 #4      0.000
 C5 #5      0.000    C6 #6      0.000    C7 #7      0.000    C8 #8      0.000
 C9 #9      0.000    C10 #10    0.000    CL1 #11    0.000    S1 #12     0.000
 H11 #13    0.000    H21 #14    0.000    H2 #15     0.000    H4 #16     0.000
 H6 #17     0.000    H7 #18     0.000    H9 #19     0.000    H10 #20    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     23.49300
 
 Bond Stretching          1.88611
 Angle Bending           12.84731
 Out-of-Plane Bending     0.00000
 Stretch-Bend             0.23150
 Bond Torsion
     Rotatable Bonds      1.29100
     Ring Bonds           0.00000
     Total Torsion        1.29100
 Nonbonded
     vdW Repulsion       44.30039
     vdW Attraction     -20.82621
     Net vdW             23.47417
 Electrostatic          -16.23710
 
     RMS gradient =  2.04E-02 Kcal/A
 OPTIMOL>  # anal
 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      N2 #2          8   10     0      1.412    1.378    0.034     0.297     3.909
 N1 #1      H11 #13        8   23     0      1.025    1.019    0.006     0.014     6.490
 N1 #1      H21 #14        8   23     0      1.025    1.019    0.006     0.015     6.490
 N2 #2      C3 #3         10    3     0      1.393    1.369    0.024     0.235     5.829
 N2 #2      H2 #15        10   28     0      1.021    1.015    0.006     0.015     6.663
 C3 #3      N4 #4          3   10     0      1.375    1.369    0.006     0.015     5.829
 C3 #3      S1 #12         3   16     0      1.664    1.665   -0.001     0.000     4.735
 N4 #4      C5 #5         10   37     0      1.405    1.395    0.010     0.039     5.482
 N4 #4      H4 #16        10   28     0      1.018    1.015    0.003     0.004     6.663
 C5 #5      C6 #6         37   37     0      1.404    1.374    0.030     0.343     5.573
 C5 #5      C10 #10       37   37     0      1.395    1.374    0.021     0.164     5.573
 C6 #6      C7 #7         37   37     0      1.399    1.374    0.025     0.231     5.573
 C6 #6      H6 #17        37    5     0      1.088    1.084    0.004     0.005     5.306
 C7 #7      C8 #8         37   37     0      1.390    1.374    0.016     0.097     5.573
 C7 #7      H7 #18        37    5     0      1.086    1.084    0.002     0.002     5.306
 C8 #8      C9 #9         37   37     0      1.391    1.374    0.017     0.112     5.573
 C8 #8      CL1 #11       37   12     0      1.719    1.721   -0.002     0.001     3.378
 C9 #9      C10 #10       37   37     0      1.402    1.374    0.028     0.292     5.573
 C9 #9      H9 #19        37    5     0      1.087    1.084    0.003     0.003     5.306
 C10 #10    H10 #20       37    5     0      1.082    1.084   -0.002     0.002     5.306

      TOTAL BOND STRAIN ENERGY =     1.8861


 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
 -------------------------------------------------------------------------------------------------
 N2   N1 #1      H11   10    8   23    0     108.019    106.788      1.231      0.028      0.846
 N2   N1 #1      H21   10    8   23    0     108.017    106.788      1.229      0.028      0.846
 H11  N1 #1      H21   23    8   23    0     105.716    105.998     -0.282      0.001      0.595
 N1   N2 #2      C3     8   10    3    0     121.741    116.075      5.666      0.789      1.168
 N1   N2 #2      H2     8   10   28    0     121.563    117.160      4.403      0.290      0.703
 C3   N2 #2      H2     3   10   28    0     116.696    120.277     -3.581      0.166      0.575
 N2   C3 #3      N4    10    3   10    0     111.557    114.923     -3.366      0.410      1.612
 N2   C3 #3      S1    10    3   16    0     117.263    123.150     -5.887      0.795      1.005
 N4   C3 #3      S1    10    3   16    0     131.180    123.150      8.030      1.341      1.005
 C3   N4 #4      C5     3   10   37    0     134.862    118.596     16.266      5.260      1.023
 C3   N4 #4      H4     3   10   28    0     108.347    120.277    -11.930      1.943      0.575
 C5   N4 #4      H4    37   10   28    0     116.791    118.227     -1.436      0.029      0.628
 N4   C5 #5      C6    10   37   37    0     116.068    117.918     -1.850      0.078      1.025
 N4   C5 #5      C10   10   37   37    0     125.551    117.918      7.633      1.239      1.025
 C6   C5 #5      C10   37   37   37    0     118.381    119.977     -1.596      0.038      0.669
 C5   C6 #6      C7    37   37   37    0     121.154    119.977      1.177      0.020      0.669
 C5   C6 #6      H6    37   37    5    0     120.483    120.571     -0.088      0.000      0.563
 C7   C6 #6      H6    37   37    5    0     118.364    120.571     -2.207      0.061      0.563
 C6   C7 #7      C8    37   37   37    0     119.608    119.977     -0.369      0.002      0.669
 C6   C7 #7      H7    37   37    5    0     119.818    120.571     -0.753      0.007      0.563
 C8   C7 #7      H7    37   37    5    0     120.574    120.571      0.003      0.000      0.563
 C7   C8 #8      C9    37   37   37    0     120.045    119.977      0.068      0.000      0.669
 C7   C8 #8      CL1   37   37   12    0     119.949    118.495      1.454      0.044      0.950
 C9   C8 #8      CL1   37   37   12    0     120.005    118.495      1.510      0.047      0.950
 C8   C9 #9      C10   37   37   37    0     120.142    119.977      0.165      0.000      0.669
 C8   C9 #9      H9    37   37    5    0     120.457    120.571     -0.114      0.000      0.563
 C10  C9 #9      H9    37   37    5    0     119.400    120.571     -1.171      0.017      0.563
 C5   C10 #10    C9    37   37   37    0     120.670    119.977      0.693      0.007      0.669
 C5   C10 #10    H10   37   37    5    0     122.393    120.571      1.822      0.040      0.563
 C9   C10 #10    H10   37   37    5    0     116.937    120.571     -3.634      0.167      0.563

     TOTAL ANGLE STRAIN ENERGY =    12.8473


 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
 -------------------------------------------------------------------------------------------------
 N2   N1 #1      H11   10    8   23    0     108.019      1.231      0.034      0.031      0.300
 H11  N1 #1      N2    23    8   10    0     108.019      1.231      0.006      0.002      0.100
 N2   N1 #1      H21   10    8   23    0     108.017      1.229      0.034      0.031      0.300
 H21  N1 #1      N2    23    8   10    0     108.017      1.229      0.006      0.002      0.100
 H11  N1 #1      H21   23    8   23    0     105.716     -0.282      0.006     -0.001      0.190
 H21  N1 #1      H11   23    8   23    0     105.716     -0.282      0.006     -0.001      0.190
 N1   N2 #2      C3     8   10    3    0     121.741      5.666      0.034      0.143      0.300
 C3   N2 #2      N1     3   10    8    0     121.741      5.666      0.024      0.104      0.300
 N1   N2 #2      H2     8   10   28    0     121.563      4.403      0.034      0.111      0.300
 H2   N2 #2      N1    28   10    8    0     121.563      4.403      0.006      0.006      0.100
 C3   N2 #2      H2     3   10   28    0     116.696     -3.581      0.024     -0.030      0.137
 H2   N2 #2      C3    28   10    3    0     116.696     -3.581      0.006     -0.003      0.066
 N2   C3 #3      N4    10    3   10    0     111.557     -3.366      0.024     -0.216      1.050
 N4   C3 #3      N2    10    3   10    0     111.557     -3.366      0.006     -0.053      1.050
 N2   C3 #3      S1    10    3   16    0     117.263     -5.887      0.024     -0.108      0.300
 S1   C3 #3      N2    16    3   10    0     117.263     -5.887     -0.001      0.009      0.500
 N4   C3 #3      S1    10    3   16    0     131.180      8.030      0.006      0.036      0.300
 S1   C3 #3      N4    16    3   10    0     131.180      8.030     -0.001     -0.012      0.500
 C3   N4 #4      C5     3   10   37    0     134.862     16.266      0.006      0.073      0.300
 C5   N4 #4      C3    37   10    3    0     134.862     16.266      0.010      0.124      0.300
 C3   N4 #4      H4     3   10   28    0     108.347    -11.930      0.006     -0.025      0.137
 H4   N4 #4      C3    28   10    3    0     108.347    -11.930      0.003     -0.006      0.066
 C5   N4 #4      H4    37   10   28    0     116.791     -1.436      0.010     -0.011      0.300
 H4   N4 #4      C5    28   10   37    0     116.791     -1.436      0.003     -0.001      0.100
 N4   C5 #5      C6    10   37   37    0     116.068     -1.850      0.010     -0.014      0.300
 C6   C5 #5      N4    37   37   10    0     116.068     -1.850      0.030     -0.042      0.300
 N4   C5 #5      C10   10   37   37    0     125.551      7.633      0.010      0.058      0.300
 C10  C5 #5      N4    37   37   10    0     125.551      7.633      0.021      0.119      0.300
 C6   C5 #5      C10   37   37   37    0     118.381     -1.596      0.030      0.050     -0.411
 C10  C5 #5      C6    37   37   37    0     118.381     -1.596      0.021      0.034     -0.411
 C5   C6 #6      C7    37   37   37    0     121.154      1.177      0.030     -0.037     -0.411
 C7   C6 #6      C5    37   37   37    0     121.154      1.177      0.025     -0.030     -0.411
 C5   C6 #6      H6    37   37    5    0     120.483     -0.088      0.030     -0.002      0.250
 H6   C6 #6      C5     5   37   37    0     120.483     -0.088      0.004      0.000      0.279
 C7   C6 #6      H6    37   37    5    0     118.364     -2.207      0.025     -0.034      0.250
 H6   C6 #6      C7     5   37   37    0     118.364     -2.207      0.004     -0.006      0.279
 C6   C7 #7      C8    37   37   37    0     119.608     -0.369      0.025      0.009     -0.411
 C8   C7 #7      C6    37   37   37    0     119.608     -0.369      0.016      0.006     -0.411
 C6   C7 #7      H7    37   37    5    0     119.818     -0.753      0.025     -0.012      0.250
 H7   C7 #7      C6     5   37   37    0     119.818     -0.753      0.002     -0.001      0.279
 C8   C7 #7      H7    37   37    5    0     120.574      0.003      0.016      0.000      0.250
 H7   C7 #7      C8     5   37   37    0     120.574      0.003      0.002      0.000      0.279
 C7   C8 #8      C9    37   37   37    0     120.045      0.068      0.016     -0.001     -0.411
 C9   C8 #8      C7    37   37   37    0     120.045      0.068      0.017     -0.001     -0.411
 C7   C8 #8      CL1   37   37   12    0     119.949      1.454      0.016      0.017      0.300
 CL1  C8 #8      C7    12   37   37    0     119.949      1.454     -0.002     -0.003      0.500
 C9   C8 #8      CL1   37   37   12    0     120.005      1.510      0.017      0.019      0.300
 CL1  C8 #8      C9    12   37   37    0     120.005      1.510     -0.002     -0.003      0.500
 C8   C9 #9      C10   37   37   37    0     120.142      0.165      0.017     -0.003     -0.411
 C10  C9 #9      C8    37   37   37    0     120.142      0.165      0.028     -0.005     -0.411
 C8   C9 #9      H9    37   37    5    0     120.457     -0.114      0.017     -0.001      0.250
 H9   C9 #9      C8     5   37   37    0     120.457     -0.114      0.003      0.000      0.279
 C10  C9 #9      H9    37   37    5    0     119.400     -1.171      0.028     -0.020      0.250
 H9   C9 #9      C10    5   37   37    0     119.400     -1.171      0.003     -0.002      0.279
 C5   C10 #10    C9    37   37   37    0     120.670      0.693      0.021     -0.015     -0.411
 C9   C10 #10    C5    37   37   37    0     120.670      0.693      0.028     -0.020     -0.411
 C5   C10 #10    H10   37   37    5    0     122.393      1.822      0.021      0.024      0.250
 H10  C10 #10    C5     5   37   37    0     122.393      1.822     -0.002     -0.003      0.279
 C9   C10 #10    H10   37   37    5    0     116.937     -3.634      0.028     -0.063      0.250
 H10  C10 #10    C9     5   37   37    0     116.937     -3.634     -0.002      0.005      0.279

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.2315


 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
 --------------------------------------------------------------------------------
 N2   N1   H11  H21 #14       10  8 23 23        60.383       0.000      0.000
 N2   N1   H21  H11 #13       10  8 23 23       -60.382       0.000      0.000
 H11  N1   H21  N2 #2         23  8 23 10        59.184       0.000      0.000
 N1   N2   C3   H2 #15         8 10  3 28         0.000       0.000     -0.020
 N1   N2   H2   C3 #3          8 10 28  3         0.000       0.000     -0.020
 C3   N2   H2   N1 #1          3 10 28  8         0.000       0.000     -0.020
 N2   C3   N4   S1 #12        10  3 10 16         0.000       0.000      0.130
 N2   C3   S1   N4 #4         10  3 16 10         0.000       0.000      0.130
 N4   C3   S1   N2 #2         10  3 16 10         0.000       0.000      0.130
 C3   N4   C5   H4 #16         3 10 37 28         0.000       0.000     -0.020
 C3   N4   H4   C5 #5          3 10 28 37         0.000       0.000     -0.020
 C5   N4   H4   C3 #3         37 10 28  3         0.000       0.000     -0.020
 N4   C5   C6   C10 #10       10 37 37 37         0.000       0.000      0.035
 N4   C5   C10  C6 #6         10 37 37 37         0.000       0.000      0.035
 C6   C5   C10  N4 #4         37 37 37 10         0.000       0.000      0.035
 C5   C6   C7   H6 #17        37 37 37  5         0.000       0.000      0.015
 C5   C6   H6   C7 #7         37 37  5 37         0.000       0.000      0.015
 C7   C6   H6   C5 #5         37 37  5 37         0.000       0.000      0.015
 C6   C7   C8   H7 #18        37 37 37  5         0.000       0.000      0.015
 C6   C7   H7   C8 #8         37 37  5 37         0.000       0.000      0.015
 C8   C7   H7   C6 #6         37 37  5 37         0.000       0.000      0.015
 C7   C8   C9   CL1 #11       37 37 37 12         0.000       0.000      0.035
 C7   C8   CL1  C9 #9         37 37 12 37         0.000       0.000      0.035
 C9   C8   CL1  C7 #7         37 37 12 37         0.000       0.000      0.035
 C8   C9   C10  H9 #19        37 37 37  5         0.000       0.000      0.015
 C8   C9   H9   C10 #10       37 37  5 37         0.000       0.000      0.015
 C10  C9   H9   C8 #8         37 37  5 37         0.000       0.000      0.015
 C5   C10  C9   H10 #20       37 37 37  5         0.000       0.000      0.015
 C5   C10  H10  C9 #9         37 37  5 37         0.000       0.000      0.015
 C9   C10  H10  C5 #5         37 37  5 37         0.000       0.000      0.015

     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
 ------------------------------------------------------------------------------------------------------
 N1   N2 #2      C3 #3      N4        8  10   3  10     0       0.000     0.000   0.000   6.000   0.000
 N1   N2 #2      C3 #3      S1        8  10   3  16     0    -180.000     0.000   0.000   6.000   0.000
 N2   C3 #3      N4 #4      C5       10   3  10  37     0    -179.999     0.000   0.000   6.000   0.000
 N2   C3 #3      N4 #4      H4       10   3  10  28     0      -0.001     1.291   0.000   3.495   1.291
 C3   N2 #2      N1 #1      H11       3  10   8  23     0    -123.045     0.000   0.000   0.000   0.000
 C3   N2 #2      N1 #1      H21       3  10   8  23     0     123.043     0.000   0.000   0.000   0.000
 C3   N4 #4      C5 #5      C6        3  10  37  37     0     180.000     0.000   0.000   6.000   0.000
 C3   N4 #4      C5 #5      C10       3  10  37  37     0      -0.002     0.000   0.000   6.000   0.000
 N4   C3 #3      N2 #2      H2       10   3  10  28     0     179.999     0.000   0.000   3.495   1.291
 N4   C5 #5      C6 #6      C7       10  37  37  37     0    -180.000     0.000   0.000   7.000   0.000
 N4   C5 #5      C6 #6      H6       10  37  37   5     0      -0.002     0.000   0.000   7.000   0.000
 N4   C5 #5      C10 #10    C9       10  37  37  37     0     180.000     0.000   0.000   7.000   0.000
 N4   C5 #5      C10 #10    H10      10  37  37   5     0       0.002     0.000   0.000   7.000   0.000
 C5   N4 #4      C3 #3      S1       37  10   3  16     0       0.000     0.000   0.000   6.000   0.000
 C5   C6 #6      C7 #7      C8       37  37  37  37     0      -0.001     0.000   0.000   7.000   0.000
 C5   C6 #6      C7 #7      H7       37  37  37   5     0    -179.997     0.000   0.000   7.000   0.000
 C5   C10 #10    C9 #9      C8       37  37  37  37     0       0.001     0.000   0.000   7.000   0.000
 C5   C10 #10    C9 #9      H9       37  37  37   5     0    -179.999     0.000   0.000   7.000   0.000
 C6   C5 #5      N4 #4      H4       37  37  10  28     0       0.002     0.000   0.000   6.000   0.000
 C6   C5 #5      C10 #10    C9       37  37  37  37     0      -0.002     0.000   0.000   7.000   0.000
 C6   C5 #5      C10 #10    H10      37  37  37   5     0     180.000     0.000   0.000   7.000   0.000
 C6   C7 #7      C8 #8      C9       37  37  37  37     0       0.000     0.000   0.000   7.000   0.000
 C6   C7 #7      C8 #8      CL1      37  37  37  12     0    -179.997     0.000   0.000   7.000   0.000
 C7   C6 #6      C5 #5      C10      37  37  37  37     0       0.002     0.000   0.000   7.000   0.000
 C7   C8 #8      C9 #9      C10      37  37  37  37     0       0.000     0.000   0.000   7.000   0.000
 C7   C8 #8      C9 #9      H9       37  37  37   5     0    -180.000     0.000   0.000   7.000   0.000
 C8   C7 #7      C6 #6      H6       37  37  37   5     0    -179.999     0.000   0.000   7.000   0.000
 C8   C9 #9      C10 #10    H10      37  37  37   5     0     179.999     0.000   0.000   7.000   0.000
 C9   C8 #8      C7 #7      H7       37  37  37   5     0     179.996     0.000   0.000   7.000   0.000
 C10  C5 #5      N4 #4      H4       37  37  10  28     0     180.000     0.000   0.000   6.000   0.000
 C10  C5 #5      C6 #6      H6       37  37  37   5     0    -180.000     0.000   0.000   7.000   0.000
 C10  C9 #9      C8 #8      CL1      37  37  37  12     0     179.997     0.000   0.000   7.000   0.000
 CL1  C8 #8      C7 #7      H7       12  37  37   5     0      -0.001     0.000   0.000   7.000   0.000
 CL1  C8 #8      C9 #9      H9       12  37  37   5     0      -0.003     0.000   0.000   7.000   0.000
 S1   C3 #3      N2 #2      H2       16   3  10  28     0       0.000     0.000   0.000   6.000   0.000
 S1   C3 #3      N4 #4      H4       16   3  10  28     0     179.998     0.000   0.000   6.000   0.000
 H11  N1 #1      N2 #2      H2       23   8  10  28     0      56.955     0.000   0.000   0.000   0.000
 H21  N1 #1      N2 #2      H2       23   8  10  28     0     -56.956     0.000   0.000   0.000   0.000
 H6   C6 #6      C7 #7      H7        5  37  37   5     0       0.004     0.000   0.000   7.000   0.000
 H9   C9 #9      C10 #10    H10       5  37  37   5     0      -0.001     0.000   0.000   7.000   0.000

   TOTAL TORSION STRAIN ENERGY =     1.2910


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

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
     8.528    23.474    44.300   -20.826   -16.237     1.291

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 N4 #4      N1 #1       2.642    4.167    6.120   -1.952   36.889  3.962  0.072 
 C5 #5      N1 #1       3.982   -0.067    0.105   -0.172   -7.024  4.115  0.069 
 C5 #5      N2 #2       3.679   -0.027    0.229   -0.256   -3.290  4.055  0.068 
 C6 #6      N1 #1       4.488   -0.056    0.022   -0.078    8.002  4.115  0.069 
 C6 #6      N2 #2       4.592   -0.047    0.013   -0.060    4.518  4.055  0.068 
 C6 #6      C3 #3       3.735   -0.032    0.212   -0.244   -4.935  4.095  0.067 
 C7 #7      N4 #4       3.685   -0.029    0.224   -0.253    5.471  4.055  0.068 
 C8 #8      N4 #4       4.213   -0.064    0.041   -0.106   -7.541  4.055  0.068 
 C8 #8      C5 #5       2.812    3.734    5.517   -1.783    1.802  4.193  0.068 
 C9 #9      C3 #3       4.583   -0.049    0.015   -0.064   -5.376  4.095  0.067 
 C9 #9      N4 #4       3.753   -0.045    0.180   -0.225    5.374  4.055  0.068 
 C9 #9      C6 #6       2.777    4.207    6.135   -1.927    1.982  4.193  0.068 
 C10 #10    N2 #2       4.522   -0.050    0.016   -0.066    4.587  4.055  0.068 
 C10 #10    C3 #3       3.190    0.611    1.288   -0.676   -5.765  4.095  0.067 
 C10 #10    C7 #7       2.791    4.016    5.885   -1.869    1.973  4.193  0.068 
 CL1 #11    C5 #5       4.531   -0.109    0.043   -0.151   -1.501  4.142  0.136 
 CL1 #11    C6 #6       3.995   -0.130    0.216   -0.346    1.635  4.142  0.136 
 CL1 #11    C10 #10     4.003   -0.131    0.210   -0.341    1.631  4.142  0.136 
 S1 #12     N1 #1       3.947   -0.023    0.486   -0.509   17.261  4.401  0.125 
 S1 #12     C5 #5       3.471    1.180    2.476   -1.296   -3.145  4.459  0.128 
 S1 #12     C6 #6       4.843   -0.105    0.044   -0.149    3.868  4.459  0.128 
 S1 #12     C9 #9       4.752   -0.112    0.056   -0.168    3.942  4.459  0.128 
 S1 #12     C10 #10     3.418    1.480    2.912   -1.432    5.458  4.459  0.128 
 H11 #13    C3 #3       3.110   -0.027    0.069   -0.096   14.187  3.299  0.033 
 H21 #14    C3 #3       3.110   -0.027    0.069   -0.096   14.187  3.299  0.033 
 H2 #15     S1 #12      2.675   -0.016    0.081   -0.097  -12.851  2.912  0.028 
 H2 #15     H11 #13     2.429   -0.015    0.054   -0.070   13.381  2.614  0.022 
 H2 #15     H21 #14     2.429   -0.015    0.054   -0.070   13.381  2.614  0.022 
 H4 #16     N1 #1       1.999    0.252    0.465   -0.213  -43.717  2.657  0.017 
 H4 #16     N2 #2       2.232    0.020    0.114   -0.094  -17.002  2.602  0.017 
 H4 #16     C6 #6       2.506    0.617    1.071   -0.454   -5.408  3.403  0.031 
 H4 #16     C10 #10     3.366   -0.031    0.036   -0.067   -4.047  3.403  0.031 
 H4 #16     H11 #13     2.713   -0.020    0.013   -0.034   16.008  2.614  0.022 
 H4 #16     H21 #14     2.713   -0.020    0.013   -0.034   16.008  2.614  0.022 
 H6 #17     N4 #4       2.594    0.673    1.136   -0.463   -7.730  3.563  0.030 
 H6 #17     C8 #8       3.385   -0.002    0.101   -0.103    1.925  3.793  0.025 
 H6 #17     C9 #9       3.865   -0.024    0.019   -0.043   -1.909  3.793  0.025 
 H6 #17     C10 #10     3.397   -0.004    0.097   -0.101   -1.625  3.793  0.025 
 H6 #17     H4 #16      2.264    0.098    0.263   -0.165    7.963  2.792  0.021 
 H7 #18     C5 #5       3.421   -0.007    0.089   -0.096    1.259  3.793  0.025 
 H7 #18     C9 #9       3.397   -0.004    0.097   -0.101   -1.626  3.793  0.025 
 H7 #18     C10 #10     3.877   -0.024    0.019   -0.043   -1.903  3.793  0.025 
 H7 #18     CL1 #11     2.855    0.581    1.157   -0.577   -2.276  3.713  0.053 
 H7 #18     H6 #17      2.456    0.068    0.216   -0.149    2.237  2.970  0.022 
 H9 #19     C5 #5       3.408   -0.005    0.093   -0.099    1.264  3.793  0.025 
 H9 #19     C6 #6       3.864   -0.024    0.019   -0.044   -1.909  3.793  0.025 
 H9 #19     C7 #7       3.397   -0.004    0.097   -0.101   -1.626  3.793  0.025 
 H9 #19     CL1 #11     2.856    0.579    1.155   -0.576   -2.276  3.713  0.053 
 H10 #20    C3 #3       3.013    0.081    0.266   -0.185    8.131  3.633  0.027 
 H10 #20    N4 #4       2.801    0.236    0.520   -0.283   -7.168  3.563  0.030 
 H10 #20    C6 #6       3.405   -0.005    0.094   -0.099   -1.622  3.793  0.025 
 H10 #20    C7 #7       3.871   -0.024    0.019   -0.043   -1.905  3.793  0.025 
 H10 #20    C8 #8       3.378   -0.001    0.104   -0.105    1.929  3.793  0.025 
 H10 #20    S1 #12      2.711    2.744    3.940   -1.196   -6.856  4.159  0.038 
 H10 #20    H9 #19      2.426    0.088    0.248   -0.161    2.264  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


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

 New Subject Molecule:
                                                                       9832115511

 
 
 New Structure Name/Conformational Index: COTPEG
 
 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>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 O1 #1        32    O2 #2        32    O3 #3         7    O4 #4         7
 O5 #5         6    C1 #6        41    C2 #7         3    C3 #8         1
 C4 #9         1    C5 #10        3    H5 #11       24    H31 #12       5
 H32 #13       5    H41 #14       5    H42 #15       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 O1 #1       O2CM   O2 #2       O2CM   O3 #3       O=CR   O4 #4       O=CO
 O5 #5       OC=O   C1 #6       CO2M   C2 #7       C=OR   C3 #8       CR  
 C4 #9       CR     C5 #10      COO    H5 #11      HOCO   H31 #12     HC  
 H32 #13     HC     H41 #14     HC     H42 #15     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 O1 #1     -0.900    O2 #2     -0.900    O3 #3     -0.570    O4 #4     -0.570
 O5 #5     -0.650    C1 #6      0.947    C2 #7      0.362    C3 #8      0.061
 C4 #9      0.061    C5 #10     0.659    H5 #11     0.500    H31 #12    0.000
 H32 #13    0.000    H41 #14    0.000    H42 #15    0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 O1 #1     -0.500    O2 #2     -0.500    O3 #3      0.000    O4 #4      0.000
 O5 #5      0.000    C1 #6      0.000    C2 #7      0.000    C3 #8      0.000
 C4 #9      0.000    C5 #10     0.000    H5 #11     0.000    H31 #12    0.000
 H32 #13    0.000    H41 #14    0.000    H42 #15    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     43.95150
 
 Bond Stretching          1.24254
 Angle Bending            4.40454
 Out-of-Plane Bending     0.00000
 Stretch-Bend             0.50546
 Bond Torsion
     Rotatable Bonds     -0.94257
     Ring Bonds           0.00000
     Total Torsion       -0.94257
 Nonbonded
     vdW Repulsion       16.41081
     vdW Attraction      -9.77177
     Net vdW              6.63904
 Electrostatic           32.10248
 
     RMS gradient =  1.29E-02 Kcal/A
 OPTIMOL>  # anal
 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 #6         32   41     0      1.270    1.261    0.009     0.060     9.756
 O2 #2      C1 #6         32   41     0      1.273    1.261    0.012     0.096     9.756
 O3 #3      C2 #7          7    3     0      1.232    1.222    0.010     0.098    12.950
 O4 #4      C5 #10         7    3     0      1.219    1.222   -0.003     0.010    12.950
 O5 #5      C5 #10         6    3     0      1.350    1.355   -0.005     0.009     5.801
 O5 #5      H5 #11         6   24     0      0.979    0.981   -0.002     0.002     7.403
 C1 #6      C2 #7         41    3     0      1.535    1.482    0.053     0.768     4.286
 C2 #7      C3 #8          3    1     0      1.511    1.492    0.019     0.102     4.190
 C3 #8      C4 #9          1    1     0      1.523    1.508    0.015     0.064     4.258
 C3 #8      H31 #12        1    5     0      1.096    1.093    0.003     0.003     4.766
 C3 #8      H32 #13        1    5     0      1.096    1.093    0.003     0.003     4.766
 C4 #9      C5 #10         1    3     0      1.500    1.492    0.008     0.020     4.190
 C4 #9      H41 #14        1    5     0      1.096    1.093    0.003     0.003     4.766
 C4 #9      H42 #15        1    5     0      1.096    1.093    0.003     0.003     4.766

      TOTAL BOND STRAIN ENERGY =     1.2425


 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   O5 #5      H5     3    6   24    0     103.022    111.948     -8.926      1.082      0.583
 O1   C1 #6      O2    32   41   32    0     126.793    130.600     -3.807      0.385      1.181
 O1   C1 #6      C2    32   41    3    0     118.217    114.810      3.407      0.301      1.210
 O2   C1 #6      C2    32   41    3    0     114.990    114.810      0.180      0.001      1.210
 O3   C2 #7      C1     7    3   41    0     118.320    112.087      6.233      1.044      1.281
 O3   C2 #7      C3     7    3    1    0     123.629    124.410     -0.781      0.013      0.938
 C1   C2 #7      C3    41    3    1    0     118.051    116.681      1.370      0.037      0.897
 C2   C3 #8      C4     3    1    1    0     111.058    107.517      3.541      0.208      0.777
 C2   C3 #8      H31    3    1    5    0     108.559    108.385      0.174      0.000      0.650
 C2   C3 #8      H32    3    1    5    0     108.557    108.385      0.172      0.000      0.650
 C4   C3 #8      H31    1    1    5    0     110.076    110.549     -0.473      0.003      0.636
 C4   C3 #8      H32    1    1    5    0     110.078    110.549     -0.471      0.003      0.636
 H31  C3 #8      H32    5    1    5    0     108.449    108.836     -0.387      0.002      0.516
 C3   C4 #9      C5     1    1    3    0     111.778    107.517      4.261      0.300      0.777
 C3   C4 #9      H41    1    1    5    0     110.007    110.549     -0.542      0.004      0.636
 C3   C4 #9      H42    1    1    5    0     110.007    110.549     -0.542      0.004      0.636
 C5   C4 #9      H41    3    1    5    0     108.191    108.385     -0.194      0.001      0.650
 C5   C4 #9      H42    3    1    5    0     108.192    108.385     -0.193      0.001      0.650
 H41  C4 #9      H42    5    1    5    0     108.583    108.836     -0.253      0.001      0.516
 O4   C5 #10     O5     7    3    6    0     119.671    124.425     -4.754      0.591      1.155
 O4   C5 #10     C4     7    3    1    0     128.342    124.410      3.932      0.309      0.938
 O5   C5 #10     C4     6    3    1    0     111.987    109.716      2.271      0.116      1.043

     TOTAL ANGLE STRAIN ENERGY =     4.4045


 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   O5 #5      H5     3    6   24    0     103.022     -8.926     -0.005      0.023      0.215
 H5   O5 #5      C5    24    6    3    0     103.022     -8.926     -0.002      0.003      0.064
 O1   C1 #6      O2    32   41   32    0     126.793     -3.807      0.009     -0.058      0.652
 O2   C1 #6      O1    32   41   32    0     126.793     -3.807      0.012     -0.074      0.652
 O1   C1 #6      C2    32   41    3    0     118.217      3.407      0.009      0.024      0.300
 C2   C1 #6      O1     3   41   32    0     118.217      3.407      0.053      0.135      0.300
 O2   C1 #6      C2    32   41    3    0     114.990      0.180      0.012      0.002      0.300
 C2   C1 #6      O2     3   41   32    0     114.990      0.180      0.053      0.007      0.300
 O3   C2 #7      C1     7    3   41    0     118.320      6.233      0.010      0.049      0.300
 C1   C2 #7      O3    41    3    7    0     118.320      6.233      0.053      0.247      0.300
 O3   C2 #7      C3     7    3    1    0     123.629     -0.781      0.010     -0.017      0.856
 C3   C2 #7      O3     1    3    7    0     123.629     -0.781      0.019     -0.006      0.154
 C1   C2 #7      C3    41    3    1    0     118.051      1.370      0.053      0.054      0.300
 C3   C2 #7      C1     1    3   41    0     118.051      1.370      0.019      0.019      0.300
 C2   C3 #8      C4     3    1    1    0     111.058      3.541      0.019      0.015      0.092
 C4   C3 #8      C2     1    1    3    0     111.058      3.541      0.015      0.028      0.211
 C2   C3 #8      H31    3    1    5    0     108.559      0.174      0.019      0.001      0.157
 H31  C3 #8      C2     5    1    3    0     108.559      0.174      0.003      0.000      0.115
 C2   C3 #8      H32    3    1    5    0     108.557      0.172      0.019      0.001      0.157
 H32  C3 #8      C2     5    1    3    0     108.557      0.172      0.003      0.000      0.115
 C4   C3 #8      H31    1    1    5    0     110.076     -0.473      0.015     -0.004      0.227
 H31  C3 #8      C4     5    1    1    0     110.076     -0.473      0.003      0.000      0.070
 C4   C3 #8      H32    1    1    5    0     110.078     -0.471      0.015     -0.004      0.227
 H32  C3 #8      C4     5    1    1    0     110.078     -0.471      0.003      0.000      0.070
 H31  C3 #8      H32    5    1    5    0     108.449     -0.387      0.003      0.000      0.115
 H32  C3 #8      H31    5    1    5    0     108.449     -0.387      0.003      0.000      0.115
 C3   C4 #9      C5     1    1    3    0     111.778      4.261      0.015      0.033      0.211
 C5   C4 #9      C3     3    1    1    0     111.778      4.261      0.008      0.008      0.092
 C3   C4 #9      H41    1    1    5    0     110.007     -0.542      0.015     -0.005      0.227
 H41  C4 #9      C3     5    1    1    0     110.007     -0.542      0.003      0.000      0.070
 C3   C4 #9      H42    1    1    5    0     110.007     -0.542      0.015     -0.005      0.227
 H42  C4 #9      C3     5    1    1    0     110.007     -0.542      0.003      0.000      0.070
 C5   C4 #9      H41    3    1    5    0     108.191     -0.194      0.008     -0.001      0.157
 H41  C4 #9      C5     5    1    3    0     108.191     -0.194      0.003      0.000      0.115
 C5   C4 #9      H42    3    1    5    0     108.192     -0.193      0.008     -0.001      0.157
 H42  C4 #9      C5     5    1    3    0     108.192     -0.193      0.003      0.000      0.115
 H41  C4 #9      H42    5    1    5    0     108.583     -0.253      0.003      0.000      0.115
 H42  C4 #9      H41    5    1    5    0     108.583     -0.253      0.003      0.000      0.115
 O4   C5 #10     O5     7    3    6    0     119.671     -4.754     -0.003      0.023      0.578
 O5   C5 #10     O4     6    3    7    0     119.671     -4.754     -0.005      0.028      0.494
 O4   C5 #10     C4     7    3    1    0     128.342      3.932     -0.003     -0.028      0.856
 C4   C5 #10     O4     1    3    7    0     128.342      3.932      0.008      0.013      0.154
 O5   C5 #10     C4     6    3    1    0     111.987      2.271     -0.005     -0.020      0.732
 C4   C5 #10     O5     1    3    6    0     111.987      2.271      0.008      0.016      0.338

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.5055


 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 #7         32 41 32  3         0.000       0.000      0.180
 O1   C1   C2   O2 #2         32 41  3 32         0.000       0.000      0.180
 O2   C1   C2   O1 #1         32 41  3 32         0.000       0.000      0.180
 O3   C2   C1   C3 #8          7  3 41  1         0.000       0.000      0.134
 O3   C2   C3   C1 #6          7  3  1 41         0.000       0.000      0.134
 C1   C2   C3   O3 #3         41  3  1  7         0.000       0.000      0.134
 O4   C5   O5   C4 #9          7  3  6  1         0.000       0.000      0.141
 O4   C5   C4   O5 #5          7  3  1  6         0.000       0.000      0.141
 O5   C5   C4   O4 #4          6  3  1  7         0.000       0.000      0.141

     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 #6      C2 #7      O3       32  41   3   7     0       0.000     0.000   0.000   1.800   0.000
 O1   C1 #6      C2 #7      C3       32  41   3   1     0    -180.000     0.000   0.000   1.800   0.000
 O2   C1 #6      C2 #7      O3       32  41   3   7     0     180.000     0.000   0.000   1.800   0.000
 O2   C1 #6      C2 #7      C3       32  41   3   1     0       0.000     0.000   0.000   1.800   0.000
 O3   C2 #7      C3 #8      C4        7   3   1   1     0       0.000     1.150   0.825   0.139   0.325
 O3   C2 #7      C3 #8      H31       7   3   1   5     0     121.150    -0.564   0.659  -1.407   0.308
 O3   C2 #7      C3 #8      H32       7   3   1   5     0    -121.151    -0.564   0.659  -1.407   0.308
 O4   C5 #10     O5 #5      H5        7   3   6  24     0       0.001     1.604   1.662   6.152  -0.058
 O4   C5 #10     C4 #9      C3        7   3   1   1     0       0.000     1.150   0.825   0.139   0.325
 O4   C5 #10     C4 #9      H41       7   3   1   5     0    -121.272    -0.562   0.659  -1.407   0.308
 O4   C5 #10     C4 #9      H42       7   3   1   5     0     121.271    -0.562   0.659  -1.407   0.308
 O5   C5 #10     C4 #9      C3        6   3   1   1     0    -180.000     0.000  -0.117  -0.333   0.202
 O5   C5 #10     C4 #9      H41       6   3   1   5     0      58.729    -0.455   0.000  -0.624   0.330
 O5   C5 #10     C4 #9      H42       6   3   1   5     0     -58.728    -0.455   0.000  -0.624   0.330
 C1   C2 #7      C3 #8      C4       41   3   1   1     0    -180.000     0.000   0.000   0.400   0.300
 C1   C2 #7      C3 #8      H31      41   3   1   5     0     -58.850     0.293   0.000   0.400   0.300
 C1   C2 #7      C3 #8      H32      41   3   1   5     0      58.849     0.293   0.000   0.400   0.300
 C2   C3 #8      C4 #9      C5        3   1   1   3     0    -180.000     0.000   0.443   0.000  -1.140
 C2   C3 #8      C4 #9      H41       3   1   1   5     0     -59.785    -0.149  -0.256   0.058   0.000
 C2   C3 #8      C4 #9      H42       3   1   1   5     0      59.785    -0.149  -0.256   0.058   0.000
 C4   C5 #10     O5 #5      H5        1   3   6  24     0     180.000     0.000  -1.166   5.078  -0.545
 C5   C4 #9      C3 #8      H31       3   1   1   5     0      59.746    -0.149  -0.256   0.058   0.000
 C5   C4 #9      C3 #8      H32       3   1   1   5     0     -59.747    -0.149  -0.256   0.058   0.000
 H31  C3 #8      C4 #9      H41       5   1   1   5     0     179.960     0.000   0.284  -1.386   0.314
 H31  C3 #8      C4 #9      H42       5   1   1   5     0     -60.469    -0.837   0.284  -1.386   0.314
 H32  C3 #8      C4 #9      H41       5   1   1   5     0      60.467    -0.837   0.284  -1.386   0.314
 H32  C3 #8      C4 #9      H42       5   1   1   5     0    -179.962     0.000   0.284  -1.386   0.314

   TOTAL TORSION STRAIN ENERGY =    -0.9426


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

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    37.799     6.639    16.411    -9.772    32.102    -0.943

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 O3 #3      O1 #1       2.720    0.915    1.780   -0.866   46.124  3.559  0.076 
 O3 #3      O2 #2       3.474   -0.074    0.103   -0.177   36.253  3.559  0.076 
 C2 #7      O4 #4       4.354   -0.041    0.010   -0.051  -15.558  3.776  0.066 
 C3 #8      O1 #1       3.757   -0.069    0.079   -0.147   -3.592  3.795  0.069 
 C3 #8      O2 #2       2.789    1.395    2.408   -1.014   -4.817  3.795  0.069 
 C3 #8      O4 #4       2.858    0.824    1.593   -0.769   -2.978  3.747  0.067 
 C3 #8      O5 #5       3.704   -0.067    0.085   -0.153   -2.631  3.771  0.068 
 C4 #9      O2 #2       4.294   -0.048    0.014   -0.061   -4.197  3.795  0.069 
 C4 #9      O3 #3       2.769    1.254    2.196   -0.943   -3.072  3.747  0.067 
 C4 #9      C1 #6       3.928   -0.068    0.075   -0.143    3.617  3.961  0.068 
 C5 #10     O3 #3       4.261   -0.046    0.014   -0.059  -28.937  3.776  0.066 
 C5 #10     C2 #7       3.838   -0.064    0.109   -0.173   15.280  3.984  0.068 
 H5 #11     O4 #4       2.177   -0.001    0.080   -0.081  -31.877  2.443  0.019 
 H5 #11     C4 #9       3.170   -0.032    0.050   -0.082    2.359  3.276  0.033 
 H31 #12    O2 #2       2.730    0.162    0.432   -0.270    0.000  3.368  0.034 
 H31 #12    O3 #3       3.114   -0.032    0.070   -0.102    0.000  3.280  0.036 
 H31 #12    O4 #4       2.817    0.040    0.235   -0.195    0.000  3.280  0.036 
 H31 #12    C1 #6       2.850    0.226    0.491   -0.265    0.000  3.633  0.027 
 H31 #12    C5 #10      2.754    0.371    0.701   -0.330    0.000  3.633  0.027 
 H32 #13    O2 #2       2.730    0.162    0.432   -0.270    0.000  3.368  0.034 
 H32 #13    O3 #3       3.114   -0.032    0.070   -0.102    0.000  3.280  0.036 
 H32 #13    O4 #4       2.817    0.040    0.235   -0.195    0.000  3.280  0.036 
 H32 #13    C1 #6       2.850    0.226    0.491   -0.265    0.000  3.633  0.027 
 H32 #13    C5 #10      2.754    0.371    0.701   -0.330    0.000  3.633  0.027 
 H41 #14    O3 #3       2.716    0.110    0.357   -0.246    0.000  3.280  0.036 
 H41 #14    O4 #4       3.128   -0.033    0.066   -0.099    0.000  3.280  0.036 
 H41 #14    O5 #5       2.610    0.287    0.626   -0.340    0.000  3.325  0.035 
 H41 #14    C2 #7       2.747    0.385    0.721   -0.336    0.000  3.633  0.027 
 H41 #14    H31 #12     3.068   -0.021    0.014   -0.035    0.000  2.970  0.022 
 H41 #14    H32 #13     2.499    0.045    0.177   -0.133    0.000  2.970  0.022 
 H42 #15    O3 #3       2.716    0.110    0.357   -0.246    0.000  3.280  0.036 
 H42 #15    O4 #4       3.128   -0.033    0.066   -0.099    0.000  3.280  0.036 
 H42 #15    O5 #5       2.610    0.287    0.626   -0.340    0.000  3.325  0.035 
 H42 #15    C2 #7       2.747    0.385    0.721   -0.336    0.000  3.633  0.027 
 H42 #15    H31 #12     2.499    0.045    0.177   -0.133    0.000  2.970  0.022 
 H42 #15    H32 #13     3.068   -0.021    0.014   -0.035    0.000  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


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

 New Subject Molecule:
                                                                       9832115511

 
 
 New Structure Name/Conformational Index: COTRIM

 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>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 O11 #1       32    O21 #2       32    N11 #3       69    N21 #4       67
 N31 #5        9    C21 #6       37    C31 #7       37    C41 #8       37
 C51 #9       37    C61 #10      37    C71 #11      37    C81 #12      37
 C91 #13      37    C101 #14     37    C111 #15     37    C121 #16     37
 H21 #17       5    H31 #18       5    H51 #19       5    H61 #20       5
 H81 #21       5    H91 #22       5    H101 #23      5    H111 #24      5
 H121 #25      5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 O11 #1      OXN    O21 #2      OXN    N11 #3      NPOX   N21 #4      N2OX
 N31 #5      N=N    C21 #6      CB     C31 #7      CB     C41 #8      CB  
 C51 #9      CB     C61 #10     CB     C71 #11     CB     C81 #12     CB  
 C91 #13     CB     C101 #14    CB     C111 #15    CB     C121 #16    CB  
 H21 #17     HC     H31 #18     HC     H51 #19     HC     H61 #20     HC  
 H81 #21     HC     H91 #22     HC     H101 #23    HC     H111 #24    HC  
 H121 #25    HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 O11 #1    -0.750    O21 #2    -0.633    N11 #3     0.571    N21 #4     0.868
 N31 #5    -0.386    C21 #6    -0.060    C31 #7    -0.150    C41 #8    -0.028
 C51 #9    -0.150    C61 #10   -0.060    C71 #11    0.179    C81 #12   -0.150
 C91 #13   -0.150    C101 #14  -0.150    C111 #15  -0.150    C121 #16  -0.150
 H21 #17    0.150    H31 #18    0.150    H51 #19    0.150    H61 #20    0.150
 H81 #21    0.150    H91 #22    0.150    H101 #23   0.150    H111 #24   0.150
 H121 #25   0.150
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 O11 #1     0.000    O21 #2     0.000    N11 #3     0.000    N21 #4     0.000
 N31 #5     0.000    C21 #6     0.000    C31 #7     0.000    C41 #8     0.000
 C51 #9     0.000    C61 #10    0.000    C71 #11    0.000    C81 #12    0.000
 C91 #13    0.000    C101 #14   0.000    C111 #15   0.000    C121 #16   0.000
 H21 #17    0.000    H31 #18    0.000    H51 #19    0.000    H61 #20    0.000
 H81 #21    0.000    H91 #22    0.000    H101 #23   0.000    H111 #24   0.000
 H121 #25   0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     46.34354
 
 Bond Stretching          3.69826
 Angle Bending            4.07566
 Out-of-Plane Bending     0.01820
 Stretch-Bend             0.01868
 Bond Torsion
     Rotatable Bonds      3.59710
     Ring Bonds           0.05324
     Total Torsion        3.65033
 Nonbonded
     vdW Repulsion       63.20487
     vdW Attraction     -28.13071
     Net vdW             35.07416
 Electrostatic           -0.19175
 
     RMS gradient =  3.13E-02 Kcal/A
 OPTIMOL>  # anal
 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
 ----------------------------------------------------------------------------------------
 O11 #1     N11 #3        32   69     0      1.266    1.261    0.005     0.012     6.098
 O21 #2     N21 #4        32   67     0      1.278    1.269    0.009     0.047     7.926
 N11 #3     C21 #6        69   37     0      1.384    1.352    0.032     0.367     5.396
 N11 #3     C61 #10       69   37     0      1.385    1.352    0.033     0.398     5.396
 N21 #4     N31 #5        67    9     0      1.274    1.258    0.016     0.128     6.752
 N21 #4     C41 #8        67   37     1      1.475    1.430    0.045     0.617     4.725
 N31 #5     C71 #11        9   37     1      1.403    1.393    0.010     0.043     5.529
 C21 #6     C31 #7        37   37     0      1.396    1.374    0.022     0.183     5.573
 C21 #6     H21 #17       37    5     0      1.080    1.084   -0.004     0.008     5.306
 C31 #7     C41 #8        37   37     0      1.400    1.374    0.026     0.249     5.573
 C31 #7     H31 #18       37    5     0      1.089    1.084    0.005     0.008     5.306
 C41 #8     C51 #9        37   37     0      1.399    1.374    0.025     0.248     5.573
 C51 #9     C61 #10       37   37     0      1.396    1.374    0.022     0.193     5.573
 C51 #9     H51 #19       37    5     0      1.087    1.084    0.003     0.004     5.306
 C61 #10    H61 #20       37    5     0      1.080    1.084   -0.004     0.007     5.306
 C71 #11    C81 #12       37   37     0      1.399    1.374    0.025     0.237     5.573
 C71 #11    C121 #16      37   37     0      1.399    1.374    0.025     0.237     5.573
 C81 #12    C91 #13       37   37     0      1.396    1.374    0.022     0.194     5.573
 C81 #12    H81 #21       37    5     0      1.087    1.084    0.003     0.002     5.306
 C91 #13    C101 #14      37   37     0      1.394    1.374    0.020     0.155     5.573
 C91 #13    H91 #22       37    5     0      1.087    1.084    0.003     0.003     5.306
 C101 #14   C111 #15      37   37     0      1.394    1.374    0.020     0.155     5.573
 C101 #14   H101 #23      37    5     0      1.087    1.084    0.003     0.004     5.306
 C111 #15   C121 #16      37   37     0      1.396    1.374    0.022     0.192     5.573
 C111 #15   H111 #24      37    5     0      1.087    1.084    0.003     0.003     5.306
 C121 #16   H121 #25      37    5     0      1.087    1.084    0.003     0.002     5.306

      TOTAL BOND STRAIN ENERGY =     3.6983


 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
 -------------------------------------------------------------------------------------------------
 O11  N11 #3     C21   32   69   37    0     120.913    121.777     -0.864      0.018      1.123
 O11  N11 #3     C61   32   69   37    0     120.742    121.777     -1.035      0.027      1.123
 C21  N11 #3     C61   37   69   37    0     118.345    116.447      1.898      0.095      1.223
 O21  N21 #4     N31   32   67    9    0     125.535    125.531      0.004      0.000      1.325
 O21  N21 #4     C41   32   67   37    1     118.535    120.019     -1.484      0.061      1.240
 N31  N21 #4     C41    9   67   37    1     115.930    115.979     -0.049      0.000      1.186
 N21  N31 #5     C71   67    9   37    1     117.717    111.871      5.846      0.931      1.296
 N11  C21 #6     C31   69   37   37    0     121.549    116.778      4.771      0.421      0.872
 N11  C21 #6     H21   69   37    5    0     113.428    111.638      1.790      0.055      0.794
 C31  C21 #6     H21   37   37    5    0     125.023    120.571      4.452      0.237      0.563
 C21  C31 #7     C41   37   37   37    0     119.591    119.977     -0.386      0.002      0.669
 C21  C31 #7     H31   37   37    5    0     119.222    120.571     -1.349      0.023      0.563
 C41  C31 #7     H31   37   37    5    0     121.187    120.571      0.616      0.005      0.563
 N21  C41 #8     C31   67   37   37    1     119.284    114.980      4.304      0.419      1.064
 N21  C41 #8     C51   67   37   37    1     121.284    114.980      6.304      0.886      1.064
 C31  C41 #8     C51   37   37   37    0     119.432    119.977     -0.545      0.004      0.669
 C41  C51 #9     C61   37   37   37    0     119.359    119.977     -0.618      0.006      0.669
 C41  C51 #9     H51   37   37    5    0     121.885    120.571      1.314      0.021      0.563
 C61  C51 #9     H51   37   37    5    0     118.757    120.571     -1.814      0.041      0.563
 N11  C61 #10    C51   69   37   37    0     121.725    116.778      4.947      0.452      0.872
 N11  C61 #10    H61   69   37    5    0     113.256    111.638      1.618      0.045      0.794
 C51  C61 #10    H61   37   37    5    0     125.019    120.571      4.448      0.237      0.563
 N31  C71 #11    C81    9   37   37    1     120.368    121.003     -0.635      0.009      0.974
 N31  C71 #11    C121   9   37   37    1     120.371    121.003     -0.632      0.009      0.974
 C81  C71 #11    C121  37   37   37    0     119.182    119.977     -0.795      0.009      0.669
 C71  C81 #12    C91   37   37   37    0     120.435    119.977      0.458      0.003      0.669
 C71  C81 #12    H81   37   37    5    0     120.039    120.571     -0.532      0.004      0.563
 C91  C81 #12    H81   37   37    5    0     119.525    120.571     -1.046      0.014      0.563
 C81  C91 #13    C101  37   37   37    0     119.967    119.977     -0.010      0.000      0.669
 C81  C91 #13    H91   37   37    5    0     119.999    120.571     -0.572      0.004      0.563
 C101 C91 #13    H91   37   37    5    0     120.034    120.571     -0.537      0.004      0.563
 C91  C101 #14   C111  37   37   37    0     119.999    119.977      0.022      0.000      0.669
 C91  C101 #14   H101  37   37    5    0     120.000    120.571     -0.571      0.004      0.563
 C111 C101 #14   H101  37   37    5    0     120.001    120.571     -0.570      0.004      0.563
 C101 C111 #15   C121  37   37   37    0     119.967    119.977     -0.010      0.000      0.669
 C101 C111 #15   H111  37   37    5    0     120.032    120.571     -0.539      0.004      0.563
 C121 C111 #15   H111  37   37    5    0     120.000    120.571     -0.571      0.004      0.563
 C71  C121 #16   C111  37   37   37    0     120.438    119.977      0.461      0.003      0.669
 C71  C121 #16   H121  37   37    5    0     120.034    120.571     -0.537      0.004      0.563
 C111 C121 #16   H121  37   37    5    0     119.528    120.571     -1.043      0.014      0.563

     TOTAL ANGLE STRAIN ENERGY =     4.0757


 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
 -------------------------------------------------------------------------------------------------
 O11  N11 #3     C21   32   69   37    0     120.913     -0.864      0.005     -0.011      1.018
 C21  N11 #3     O11   37   69   32    0     120.913     -0.864      0.032     -0.029      0.418
 O11  N11 #3     C61   32   69   37    0     120.742     -1.035      0.005     -0.014      1.018
 C61  N11 #3     O11   37   69   32    0     120.742     -1.035      0.033     -0.036      0.418
 C21  N11 #3     C61   37   69   37    0     118.345      1.898      0.032     -0.026     -0.169
 C61  N11 #3     C21   37   69   37    0     118.345      1.898      0.033     -0.027     -0.169
 O21  N21 #4     N31   32   67    9    0     125.535      0.004      0.009      0.000      0.300
 N31  N21 #4     O21    9   67   32    0     125.535      0.004      0.016      0.000      0.300
 O21  N21 #4     C41   32   67   37    2     118.535     -1.484      0.009     -0.010      0.300
 C41  N21 #4     O21   37   67   32    2     118.535     -1.484      0.045     -0.050      0.300
 N31  N21 #4     C41    9   67   37    2     115.930     -0.049      0.016     -0.001      0.300
 C41  N21 #4     N31   37   67    9    2     115.930     -0.049      0.045     -0.002      0.300
 N21  N31 #5     C71   67    9   37    1     117.717      5.846      0.016      0.073      0.300
 C71  N31 #5     N21   37    9   67    1     117.717      5.846      0.010      0.046      0.300
 N11  C21 #6     C31   69   37   37    0     121.549      4.771      0.032     -0.211     -0.555
 C31  C21 #6     N11   37   37   69    0     121.549      4.771      0.022     -0.064     -0.244
 N11  C21 #6     H21   69   37    5    0     113.428      1.790      0.032      0.056      0.391
 H21  C21 #6     N11    5   37   69    0     113.428      1.790     -0.004     -0.006      0.273
 C31  C21 #6     H21   37   37    5    0     125.023      4.452      0.022      0.061      0.250
 H21  C21 #6     C31    5   37   37    0     125.023      4.452     -0.004     -0.014      0.279
 C21  C31 #7     C41   37   37   37    0     119.591     -0.386      0.022      0.009     -0.411
 C41  C31 #7     C21   37   37   37    0     119.591     -0.386      0.026      0.010     -0.411
 C21  C31 #7     H31   37   37    5    0     119.222     -1.349      0.022     -0.019      0.250
 H31  C31 #7     C21    5   37   37    0     119.222     -1.349      0.005     -0.004      0.279
 C41  C31 #7     H31   37   37    5    0     121.187      0.616      0.026      0.010      0.250
 H31  C31 #7     C41    5   37   37    0     121.187      0.616      0.005      0.002      0.279
 N21  C41 #8     C31   67   37   37    2     119.284      4.304      0.045      0.144      0.300
 C31  C41 #8     N21   37   37   67    2     119.284      4.304      0.026      0.083      0.300
 N21  C41 #8     C51   67   37   37    2     121.284      6.304      0.045      0.212      0.300
 C51  C41 #8     N21   37   37   67    2     121.284      6.304      0.025      0.121      0.300
 C31  C41 #8     C51   37   37   37    0     119.432     -0.545      0.026      0.014     -0.411
 C51  C41 #8     C31   37   37   37    0     119.432     -0.545      0.025      0.014     -0.411
 C41  C51 #9     C61   37   37   37    0     119.359     -0.618      0.025      0.016     -0.411
 C61  C51 #9     C41   37   37   37    0     119.359     -0.618      0.022      0.014     -0.411
 C41  C51 #9     H51   37   37    5    0     121.885      1.314      0.025      0.021      0.250
 H51  C51 #9     C41    5   37   37    0     121.885      1.314      0.003      0.003      0.279
 C61  C51 #9     H51   37   37    5    0     118.757     -1.814      0.022     -0.026      0.250
 H51  C51 #9     C61    5   37   37    0     118.757     -1.814      0.003     -0.004      0.279
 N11  C61 #10    C51   69   37   37    0     121.725      4.947      0.033     -0.228     -0.555
 C51  C61 #10    N11   37   37   69    0     121.725      4.947      0.022     -0.068     -0.244
 N11  C61 #10    H61   69   37    5    0     113.256      1.618      0.033      0.053      0.391
 H61  C61 #10    N11    5   37   69    0     113.256      1.618     -0.004     -0.005      0.273
 C51  C61 #10    H61   37   37    5    0     125.019      4.448      0.022      0.063      0.250
 H61  C61 #10    C51    5   37   37    0     125.019      4.448     -0.004     -0.013      0.279
 N31  C71 #11    C81    9   37   37    1     120.368     -0.635      0.010     -0.005      0.300
 C81  C71 #11    N31   37   37    9    1     120.368     -0.635      0.025     -0.012      0.300
 N31  C71 #11    C121   9   37   37    1     120.371     -0.632      0.010     -0.005      0.300
 C121 C71 #11    N31   37   37    9    1     120.371     -0.632      0.025     -0.012      0.300
 C81  C71 #11    C121  37   37   37    0     119.182     -0.795      0.025      0.020     -0.411
 C121 C71 #11    C81   37   37   37    0     119.182     -0.795      0.025      0.020     -0.411
 C71  C81 #12    C91   37   37   37    0     120.435      0.458      0.025     -0.012     -0.411
 C91  C81 #12    C71   37   37   37    0     120.435      0.458      0.022     -0.011     -0.411
 C71  C81 #12    H81   37   37    5    0     120.039     -0.532      0.025     -0.008      0.250
 H81  C81 #12    C71    5   37   37    0     120.039     -0.532      0.003     -0.001      0.279
 C91  C81 #12    H81   37   37    5    0     119.525     -1.046      0.022     -0.015      0.250
 H81  C81 #12    C91    5   37   37    0     119.525     -1.046      0.003     -0.002      0.279
 C81  C91 #13    C101  37   37   37    0     119.967     -0.010      0.022      0.000     -0.411
 C101 C91 #13    C81   37   37   37    0     119.967     -0.010      0.020      0.000     -0.411
 C81  C91 #13    H91   37   37    5    0     119.999     -0.572      0.022     -0.008      0.250
 H91  C91 #13    C81    5   37   37    0     119.999     -0.572      0.003     -0.001      0.279
 C101 C91 #13    H91   37   37    5    0     120.034     -0.537      0.020     -0.007      0.250
 H91  C91 #13    C101   5   37   37    0     120.034     -0.537      0.003     -0.001      0.279
 C91  C101 #14   C111  37   37   37    0     119.999      0.022      0.020      0.000     -0.411
 C111 C101 #14   C91   37   37   37    0     119.999      0.022      0.020      0.000     -0.411
 C91  C101 #14   H101  37   37    5    0     120.000     -0.571      0.020     -0.007      0.250
 H101 C101 #14   C91    5   37   37    0     120.000     -0.571      0.003     -0.001      0.279
 C111 C101 #14   H101  37   37    5    0     120.001     -0.570      0.020     -0.007      0.250
 H101 C101 #14   C111   5   37   37    0     120.001     -0.570      0.003     -0.001      0.279
 C101 C111 #15   C121  37   37   37    0     119.967     -0.010      0.020      0.000     -0.411
 C121 C111 #15   C101  37   37   37    0     119.967     -0.010      0.022      0.000     -0.411
 C101 C111 #15   H111  37   37    5    0     120.032     -0.539      0.020     -0.007      0.250
 H111 C111 #15   C101   5   37   37    0     120.032     -0.539      0.003     -0.001      0.279
 C121 C111 #15   H111  37   37    5    0     120.000     -0.571      0.022     -0.008      0.250
 H111 C111 #15   C121   5   37   37    0     120.000     -0.571      0.003     -0.001      0.279
 C71  C121 #16   C111  37   37   37    0     120.438      0.461      0.025     -0.012     -0.411
 C111 C121 #16   C71   37   37   37    0     120.438      0.461      0.022     -0.011     -0.411
 C71  C121 #16   H121  37   37    5    0     120.034     -0.537      0.025     -0.008      0.250
 H121 C121 #16   C71    5   37   37    0     120.034     -0.537      0.003     -0.001      0.279
 C111 C121 #16   H121  37   37    5    0     119.528     -1.043      0.022     -0.015      0.250
 H121 C121 #16   C111   5   37   37    0     119.528     -1.043      0.003     -0.002      0.279

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.0187


 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
 --------------------------------------------------------------------------------
 O11  N11  C21  C61 #10       32 69 37 37         0.000       0.000      0.067
 O11  N11  C61  C21 #6        32 69 37 37         0.000       0.000      0.067
 C21  N11  C61  O11 #1        37 69 37 32         0.000       0.000      0.067
 O21  N21  N31  C41 #8        32 67  9 37         0.000       0.000      0.070
 O21  N21  C41  N31 #5        32 67 37  9         0.000       0.000      0.070
 N31  N21  C41  O21 #2         9 67 37 32         0.000       0.000      0.070
 N11  C21  C31  H21 #17       69 37 37  5         0.000       0.000      0.016
 N11  C21  H21  C31 #7        69 37  5 37         0.000       0.000      0.016
 C31  C21  H21  N11 #3        37 37  5 69         0.000       0.000      0.016
 C21  C31  C41  H31 #18       37 37 37  5         0.000       0.000      0.015
 C21  C31  H31  C41 #8        37 37  5 37         0.000       0.000      0.015
 C41  C31  H31  C21 #6        37 37  5 37         0.000       0.000      0.015
 N21  C41  C31  C51 #9        67 37 37 37         0.000       0.000      0.035
 N21  C41  C51  C31 #7        67 37 37 37         0.000       0.000      0.035
 C31  C41  C51  N21 #4        37 37 37 67         0.000       0.000      0.035
 C41  C51  C61  H51 #19       37 37 37  5         0.000       0.000      0.015
 C41  C51  H51  C61 #10       37 37  5 37         0.000       0.000      0.015
 C61  C51  H51  C41 #8        37 37  5 37         0.000       0.000      0.015
 N11  C61  C51  H61 #20       69 37 37  5         0.000       0.000      0.016
 N11  C61  H61  C51 #9        69 37  5 37         0.000       0.000      0.016
 C51  C61  H61  N11 #3        37 37  5 69         0.000       0.000      0.016
 N31  C71  C81  C121 #16       9 37 37 37         2.808       0.006      0.035
 N31  C71  C121 C81 #12        9 37 37 37        -2.808       0.006      0.035
 C81  C71  C121 N31 #5        37 37 37  9         2.774       0.006      0.035
 C71  C81  C91  H81 #21       37 37 37  5         0.308       0.000      0.015
 C71  C81  H81  C91 #13       37 37  5 37        -0.307       0.000      0.015
 C91  C81  H81  C71 #11       37 37  5 37         0.305       0.000      0.015
 C81  C91  C101 H91 #22       37 37 37  5         0.059       0.000      0.015
 C81  C91  H91  C101 #14      37 37  5 37        -0.059       0.000      0.015
 C101 C91  H91  C81 #12       37 37  5 37         0.059       0.000      0.015
 C91  C101 C111 H101 #23      37 37 37  5         0.000       0.000      0.015
 C91  C101 H101 C111 #15      37 37  5 37         0.000       0.000      0.015
 C111 C101 H101 C91 #13       37 37  5 37         0.000       0.000      0.015
 C101 C111 C121 H111 #24      37 37 37  5         0.058       0.000      0.015
 C101 C111 H111 C121 #16      37 37  5 37        -0.059       0.000      0.015
 C121 C111 H111 C101 #14      37 37  5 37         0.059       0.000      0.015
 C71  C121 C111 H121 #25      37 37 37  5        -0.311       0.000      0.015
 C71  C121 H121 C111 #15      37 37  5 37         0.310       0.000      0.015
 C111 C121 H121 C71 #11       37 37  5 37        -0.309       0.000      0.015

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0182


 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
 ------------------------------------------------------------------------------------------------------
 O11  N11 #3     C21 #6     C31      32  69  37  37     0     180.000     0.000   0.000   7.000   0.000
 O11  N11 #3     C21 #6     H21      32  69  37   5     0       0.000     0.000   0.000   7.000   0.000
 O11  N11 #3     C61 #10    C51      32  69  37  37     0     180.000     0.000   0.000   7.000   0.000
 O11  N11 #3     C61 #10    H61      32  69  37   5     0       0.000     0.000   0.000   7.000   0.000
 O21  N21 #4     N31 #5     C71      32  67   9  37     0       0.000     0.000   0.000  12.000   0.000
 O21  N21 #4     C41 #8     C31      32  67  37  37     1       0.001     0.000   0.000   1.800   0.000
 O21  N21 #4     C41 #8     C51      32  67  37  37     1    -180.000     0.000   0.000   1.800   0.000
 N11  C21 #6     C31 #7     C41      69  37  37  37     0       0.001     0.000   0.000   7.000   0.000
 N11  C21 #6     C31 #7     H31      69  37  37   5     0    -180.000     0.000   0.000   7.000   0.000
 N11  C61 #10    C51 #9     C41      69  37  37  37     0       0.000     0.000   0.000   7.000   0.000
 N11  C61 #10    C51 #9     H51      69  37  37   5     0    -180.000     0.000   0.000   7.000   0.000
 N21  N31 #5     C71 #11    C81      67   9  37  37     1     -91.627     1.799   0.000   1.800   0.000
 N21  N31 #5     C71 #11    C121     67   9  37  37     1      91.628     1.799   0.000   1.800   0.000
 N21  C41 #8     C31 #7     C21      67  37  37  37     0     179.999     0.000   0.000   7.000   0.000
 N21  C41 #8     C31 #7     H31      67  37  37   5     0       0.000     0.000   0.000   7.000   0.000
 N21  C41 #8     C51 #9     C61      67  37  37  37     0    -180.000     0.000   0.000   7.000   0.000
 N21  C41 #8     C51 #9     H51      67  37  37   5     0       0.000     0.000   0.000   7.000   0.000
 N31  N21 #4     C41 #8     C31       9  67  37  37     1    -180.000     0.000   0.000   1.800   0.000
 N31  N21 #4     C41 #8     C51       9  67  37  37     1       0.000     0.000   0.000   1.800   0.000
 N31  C71 #11    C81 #12    C91       9  37  37  37     0    -178.033     0.008   0.000   7.000   0.000
 N31  C71 #11    C81 #12    H81       9  37  37   5     0       2.323     0.012   0.000   7.000   0.000
 N31  C71 #11    C121 #16   C111      9  37  37  37     0     178.034     0.008   0.000   7.000   0.000
 N31  C71 #11    C121 #16   H121      9  37  37   5     0      -2.326     0.012   0.000   7.000   0.000
 C21  N11 #3     C61 #10    C51      37  69  37  37     0       0.001     0.000   0.000   7.000   0.000
 C21  N11 #3     C61 #10    H61      37  69  37   5     0    -179.999     0.000   0.000   7.000   0.000
 C21  C31 #7     C41 #8     C51      37  37  37  37     0       0.000     0.000   0.000   7.000   0.000
 C31  C21 #6     N11 #3     C61      37  37  69  37     0      -0.001     0.000   0.000   7.000   0.000
 C31  C41 #8     C51 #9     C61      37  37  37  37     0       0.000     0.000   0.000   7.000   0.000
 C31  C41 #8     C51 #9     H51      37  37  37   5     0     180.000     0.000   0.000   7.000   0.000
 C41  N21 #4     N31 #5     C71      37  67   9  37     0    -179.999     0.000   0.000  12.000   0.000
 C41  C31 #7     C21 #6     H21      37  37  37   5     0    -180.000     0.000   0.000   7.000   0.000
 C41  C51 #9     C61 #10    H61      37  37  37   5     0     180.000     0.000   0.000   7.000   0.000
 C51  C41 #8     C31 #7     H31      37  37  37   5     0    -180.000     0.000   0.000   7.000   0.000
 C61  N11 #3     C21 #6     H21      37  69  37   5     0     180.000     0.000   0.000   7.000   0.000
 C71  C81 #12    C91 #13    C101     37  37  37  37     0       0.548     0.001   0.000   7.000   0.000
 C71  C81 #12    C91 #13    H91      37  37  37   5     0    -179.384     0.001   0.000   7.000   0.000
 C71  C121 #16   C111 #15   C101     37  37  37  37     0      -0.551     0.001   0.000   7.000   0.000
 C71  C121 #16   C111 #15   H111     37  37  37   5     0     179.382     0.001   0.000   7.000   0.000
 C81  C71 #11    C121 #16   C111     37  37  37  37     0       1.250     0.003   0.000   7.000   0.000
 C81  C71 #11    C121 #16   H121     37  37  37   5     0    -179.109     0.002   0.000   7.000   0.000
 C81  C91 #13    C101 #14   C111     37  37  37  37     0       0.166     0.000   0.000   7.000   0.000
 C81  C91 #13    C101 #14   H101     37  37  37   5     0    -179.836     0.000   0.000   7.000   0.000
 C91  C81 #12    C71 #11    C121     37  37  37  37     0      -1.249     0.003   0.000   7.000   0.000
 C91  C101 #14   C111 #15   C121     37  37  37  37     0      -0.165     0.000   0.000   7.000   0.000
 C91  C101 #14   C111 #15   H111     37  37  37   5     0     179.902     0.000   0.000   7.000   0.000
 C101 C91 #13    C81 #12    H81      37  37  37   5     0    -179.806     0.000   0.000   7.000   0.000
 C101 C111 #15   C121 #16   H121     37  37  37   5     0     179.807     0.000   0.000   7.000   0.000
 C111 C101 #14   C91 #13    H91      37  37  37   5     0    -179.901     0.000   0.000   7.000   0.000
 C121 C71 #11    C81 #12    H81      37  37  37   5     0     179.107     0.002   0.000   7.000   0.000
 C121 C111 #15   C101 #14   H101     37  37  37   5     0     179.837     0.000   0.000   7.000   0.000
 H21  C21 #6     C31 #7     H31       5  37  37   5     0      -0.001     0.000   0.000   7.000   0.000
 H51  C51 #9     C61 #10    H61       5  37  37   5     0       0.000     0.000   0.000   7.000   0.000
 H81  C81 #12    C91 #13    H91       5  37  37   5     0       0.262     0.000   0.000   7.000   0.000
 H91  C91 #13    C101 #14   H101      5  37  37   5     0       0.096     0.000   0.000   7.000   0.000
 H101 C101 #14   C111 #15   H111      5  37  37   5     0      -0.095     0.000   0.000   7.000   0.000
 H111 C111 #15   C121 #16   H121      5  37  37   5     0      -0.260     0.000   0.000   7.000   0.000

   TOTAL TORSION STRAIN ENERGY =     3.6503


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

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    38.480    35.074    63.205   -28.131    -0.192     3.597

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 N21 #4     N11 #3      4.286   -0.053    0.017   -0.070   37.961  3.840  0.072 
 C21 #6     O21 #2      4.167   -0.059    0.033   -0.091    3.016  3.955  0.064 
 C21 #6     N21 #4      3.761   -0.050    0.163   -0.213   -3.432  4.035  0.067 
 C31 #7     O11 #1      3.581   -0.023    0.223   -0.246    7.717  3.955  0.064 
 C31 #7     O21 #2      2.771    2.251    3.530   -1.279    8.381  3.955  0.064 
 C31 #7     N31 #5      3.603   -0.013    0.256   -0.269    3.948  4.015  0.066 
 C41 #8     O11 #1      4.077   -0.062    0.044   -0.105    1.690  3.955  0.064 
 C41 #8     N11 #3      2.811    2.501    3.886   -1.386   -1.392  4.035  0.067 
 C51 #9     O11 #1      3.583   -0.024    0.222   -0.245    7.713  3.955  0.064 
 C51 #9     O21 #2      3.645   -0.040    0.180   -0.219    6.400  3.955  0.064 
 C51 #9     N31 #5      2.759    2.855    4.349   -1.494    5.134  4.015  0.066 
 C51 #9     C21 #6      2.777    4.218    6.149   -1.930    0.800  4.193  0.068 
 C61 #10    N21 #4      3.776   -0.052    0.155   -0.207   -3.418  4.035  0.067 
 C61 #10    N31 #5      4.154   -0.063    0.043   -0.106    1.845  4.015  0.066 
 C61 #10    C31 #7      2.772    4.287    6.238   -1.951    0.801  4.193  0.068 
 C71 #11    O21 #2      2.678    3.221    4.812   -1.591  -10.345  3.955  0.064 
 C71 #11    C31 #7      4.773   -0.045    0.012   -0.058   -1.849  4.193  0.068 
 C71 #11    C41 #8      3.635    0.051    0.394   -0.344   -0.339  4.193  0.068 
 C71 #11    C51 #9      4.161   -0.068    0.075   -0.142   -2.117  4.193  0.068 
 C81 #12    O21 #2      3.360    0.102    0.473   -0.371    9.245  3.955  0.064 
 C81 #12    N21 #4      3.181    0.511    1.140   -0.629  -10.038  4.035  0.067 
 C81 #12    C41 #8      4.489   -0.059    0.028   -0.087    0.307  4.193  0.068 
 C91 #13    O21 #2      4.402   -0.048    0.016   -0.064    7.082  3.955  0.064 
 C91 #13    N21 #4      4.440   -0.052    0.019   -0.072   -9.630  4.035  0.067 
 C91 #13    N31 #5      3.709   -0.043    0.179   -0.223    3.836  4.015  0.066 
 C101 #14   N31 #5      4.204   -0.062    0.037   -0.098    4.519  4.015  0.066 
 C101 #14   C71 #11     2.801    3.869    5.693   -1.824   -2.345  4.193  0.068 
 C111 #15   O21 #2      4.402   -0.048    0.016   -0.064    7.082  3.955  0.064 
 C111 #15   N21 #4      4.440   -0.052    0.019   -0.072   -9.630  4.035  0.067 
 C111 #15   N31 #5      3.709   -0.043    0.179   -0.223    3.836  4.015  0.066 
 C111 #15   C81 #12     2.789    4.046    5.924   -1.878    1.974  4.193  0.068 
 C121 #16   O21 #2      3.361    0.102    0.473   -0.371    9.245  3.955  0.064 
 C121 #16   N21 #4      3.181    0.511    1.140   -0.629  -10.037  4.035  0.067 
 C121 #16   C41 #8      4.489   -0.059    0.028   -0.087    0.307  4.193  0.068 
 C121 #16   C91 #13     2.789    4.046    5.924   -1.878    1.974  4.193  0.068 
 H21 #17    O11 #1      2.465    0.730    1.248   -0.519  -11.139  3.368  0.034 
 H21 #17    C41 #8      3.426   -0.008    0.087   -0.095   -0.301  3.793  0.025 
 H21 #17    C51 #9      3.852   -0.024    0.020   -0.044   -1.915  3.793  0.025 
 H21 #17    C61 #10     3.314    0.012    0.130   -0.118   -0.672  3.793  0.025 
 H31 #18    O21 #2      2.466    0.728    1.247   -0.518  -12.534  3.368  0.034 
 H31 #18    N11 #3      3.400   -0.029    0.048   -0.077    6.182  3.526  0.030 
 H31 #18    N21 #4      2.708    0.343    0.681   -0.337   11.758  3.526  0.030 
 H31 #18    C51 #9      3.413   -0.006    0.092   -0.098   -1.618  3.793  0.025 
 H31 #18    C61 #10     3.860   -0.024    0.020   -0.044   -0.771  3.793  0.025 
 H31 #18    H21 #17     2.548    0.025    0.142   -0.117    2.157  2.970  0.022 
 H51 #19    N11 #3      3.399   -0.029    0.049   -0.077    6.185  3.526  0.030 
 H51 #19    N21 #4      2.760    0.258    0.557   -0.298   11.539  3.526  0.030 
 H51 #19    N31 #5      2.487    0.902    1.458   -0.556   -7.580  3.489  0.031 
 H51 #19    C21 #6      3.863   -0.024    0.019   -0.044   -0.770  3.793  0.025 
 H51 #19    C31 #7      3.417   -0.007    0.090   -0.097   -1.616  3.793  0.025 
 H51 #19    C71 #11     3.798   -0.025    0.024   -0.049    2.317  3.793  0.025 
 H61 #20    O11 #1      2.461    0.747    1.272   -0.525  -11.160  3.368  0.034 
 H61 #20    C21 #6      3.313    0.012    0.131   -0.119   -0.672  3.793  0.025 
 H61 #20    C31 #7      3.848   -0.024    0.020   -0.045   -1.917  3.793  0.025 
 H61 #20    C41 #8      3.425   -0.008    0.088   -0.096   -0.301  3.793  0.025 
 H61 #20    H51 #19     2.540    0.028    0.147   -0.119    2.163  2.970  0.022 
 H81 #21    O21 #2      3.524   -0.032    0.019   -0.051   -8.821  3.368  0.034 
 H81 #21    N21 #4      3.264   -0.020    0.080   -0.101   13.047  3.526  0.030 
 H81 #21    N31 #5      2.666    0.376    0.732   -0.356   -5.309  3.489  0.031 
 H81 #21    C101 #14    3.398   -0.004    0.097   -0.101   -1.625  3.793  0.025 
 H81 #21    C111 #15    3.875   -0.024    0.019   -0.043   -1.904  3.793  0.025 
 H81 #21    C121 #16    3.401   -0.004    0.096   -0.100   -1.624  3.793  0.025 
 H91 #22    C71 #11     3.410   -0.006    0.093   -0.098    1.933  3.793  0.025 
 H91 #22    C111 #15    3.400   -0.004    0.096   -0.100   -1.624  3.793  0.025 
 H91 #22    C121 #16    3.876   -0.024    0.019   -0.043   -1.903  3.793  0.025 
 H91 #22    H81 #21     2.475    0.057    0.198   -0.141    2.219  2.970  0.022 
 H101 #23   C71 #11     3.889   -0.024    0.018   -0.042    2.264  3.793  0.025 
 H101 #23   C81 #12     3.402   -0.005    0.095   -0.100   -1.623  3.793  0.025 
 H101 #23   C121 #16    3.402   -0.005    0.095   -0.100   -1.623  3.793  0.025 
 H101 #23   H91 #22     2.482    0.053    0.192   -0.139    2.213  2.970  0.022 
 H111 #24   C71 #11     3.410   -0.006    0.093   -0.098    1.933  3.793  0.025 
 H111 #24   C81 #12     3.876   -0.024    0.019   -0.043   -1.903  3.793  0.025 
 H111 #24   C91 #13     3.400   -0.004    0.096   -0.100   -1.624  3.793  0.025 
 H111 #24   H101 #23    2.482    0.053    0.192   -0.139    2.213  2.970  0.022 
 H121 #25   O21 #2      3.524   -0.032    0.019   -0.051   -8.821  3.368  0.034 
 H121 #25   N21 #4      3.264   -0.020    0.080   -0.101   13.047  3.526  0.030 
 H121 #25   N31 #5      2.666    0.376    0.732   -0.356   -5.308  3.489  0.031 
 H121 #25   C81 #12     3.401   -0.004    0.096   -0.100   -1.624  3.793  0.025 
 H121 #25   C91 #13     3.875   -0.024    0.019   -0.043   -1.904  3.793  0.025 
 H121 #25   C101 #14    3.398   -0.004    0.097   -0.101   -1.625  3.793  0.025 
 H121 #25   H111 #24    2.475    0.057    0.198   -0.141    2.219  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


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

 New Subject Molecule:
                                                                       9832115511

 
 
 New Structure Name/Conformational Index: COVHUQ
 
 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>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 C1 #1         1    C3 #2         3    O3 #3         7    S2 #4        15
 S4 #5        15    S5 #6        15    H11 #7        5    H12 #8        5
 H13 #9        5    S4B #10      15    C3B #11       3    O3B #12       7
 S2B #13      15    C1B #14       1    H11B #15      5    H12B #16      5
 H13B #17      5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 C1 #1       CR     C3 #2       C=OS   O3 #3       O=C    S2 #4       S   
 S4 #5       S      S5 #6       S      H11 #7      HC     H12 #8      HC  
 H13 #9      HC     S4B #10     S      C3B #11     C=OS   O3B #12     O=C 
 S2B #13     S      C1B #14     CR     H11B #15    HC     H12B #16    HC  
 H13B #17    HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 C1 #1      0.230    C3 #2      0.852    O3 #3     -0.570    S2 #4     -0.371
 S4 #5     -0.141    S5 #6      0.000    H11 #7     0.000    H12 #8     0.000
 H13 #9     0.000    S4B #10   -0.141    C3B #11    0.852    O3B #12   -0.570
 S2B #13   -0.371    C1B #14    0.230    H11B #15   0.000    H12B #16   0.000
 H13B #17   0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 C1 #1      0.000    C3 #2      0.000    O3 #3      0.000    S2 #4      0.000
 S4 #5      0.000    S5 #6      0.000    H11 #7     0.000    H12 #8     0.000
 H13 #9     0.000    S4B #10    0.000    C3B #11    0.000    O3B #12    0.000
 S2B #13    0.000    C1B #14    0.000    H11B #15   0.000    H12B #16   0.000
 H13B #17   0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)    -34.84357
 
 Bond Stretching          0.12307
 Angle Bending            1.25499
 Out-of-Plane Bending     0.00179
 Stretch-Bend            -0.02497
 Bond Torsion
     Rotatable Bonds    -16.91025
     Ring Bonds           0.00000
     Total Torsion      -16.91025
 Nonbonded
     vdW Repulsion       13.67375
     vdW Attraction      -9.63828
     Net vdW              4.03547
 Electrostatic          -23.32369
 
     RMS gradient =  1.30E-02 Kcal/A
 OPTIMOL>  # anal
 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      S2 #4          1   15     0      1.805    1.805    0.000     0.000     2.893
 C1 #1      H11 #7         1    5     0      1.093    1.093    0.000     0.000     4.766
 C1 #1      H12 #8         1    5     0      1.093    1.093    0.000     0.000     4.766
 C1 #1      H13 #9         1    5     0      1.093    1.093    0.000     0.000     4.766
 C3 #2      O3 #3          3    7     0      1.223    1.222    0.001     0.001    12.950
 C3 #2      S2 #4          3   15     0      1.758    1.748    0.010     0.026     3.536
 C3 #2      S4 #5          3   15     0      1.759    1.748    0.011     0.030     3.536
 S4 #5      S5 #6         15   15     0      2.055    2.050    0.005     0.004     2.531
 S5 #6      S4B #10       15   15     0      2.054    2.050    0.004     0.004     2.531
 S4B #10    C3B #11       15    3     0      1.759    1.748    0.011     0.031     3.536
 C3B #11    O3B #12        3    7     0      1.223    1.222    0.001     0.001    12.950
 C3B #11    S2B #13        3   15     0      1.758    1.748    0.010     0.026     3.536
 S2B #13    C1B #14       15    1     0      1.805    1.805    0.000     0.000     2.893
 C1B #14    H11B #15       1    5     0      1.093    1.093    0.000     0.000     4.766
 C1B #14    H12B #16       1    5     0      1.094    1.093    0.001     0.000     4.766
 C1B #14    H13B #17       1    5     0      1.093    1.093    0.000     0.000     4.766

      TOTAL BOND STRAIN ENERGY =     0.1231


 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   C1 #1      H11   15    1    5    0     109.191    109.609     -0.418      0.002      0.576
 S2   C1 #1      H12   15    1    5    0     110.658    109.609      1.049      0.014      0.576
 S2   C1 #1      H13   15    1    5    0     110.662    109.609      1.053      0.014      0.576
 H11  C1 #1      H12    5    1    5    0     108.375    108.836     -0.461      0.002      0.516
 H11  C1 #1      H13    5    1    5    0     108.376    108.836     -0.460      0.002      0.516
 H12  C1 #1      H13    5    1    5    0     109.516    108.836      0.680      0.005      0.516
 O3   C3 #2      S2     7    3   15    0     122.492    123.313     -0.821      0.016      1.101
 O3   C3 #2      S4     7    3   15    0     124.141    123.313      0.828      0.016      1.101
 S2   C3 #2      S4    15    3   15    0     113.365    115.620     -2.255      0.126      1.109
 C1   S2 #4      C3     1   15    3    0      99.236     97.326      1.910      0.105      1.325
 C3   S4 #5      S5     3   15   15    0     102.684     99.399      3.285      0.324      1.403
 S4   S5 #6      S4B   15   15   15    0     105.078    104.893      0.185      0.001      1.413
 S5   S4B #10    C3B   15   15    3    0     102.682     99.399      3.283      0.324      1.403
 S4B  C3B #11    O3B   15    3    7    0     124.143    123.313      0.830      0.017      1.101
 S4B  C3B #11    S2B   15    3   15    0     113.366    115.620     -2.254      0.125      1.109
 O3B  C3B #11    S2B    7    3   15    0     122.490    123.313     -0.823      0.016      1.101
 C3B  S2B #13    C1B    3   15    1    0      99.237     97.326      1.911      0.105      1.325
 S2B  C1B #14    H11B  15    1    5    0     109.191    109.609     -0.418      0.002      0.576
 S2B  C1B #14    H12B  15    1    5    0     110.655    109.609      1.046      0.014      0.576
 S2B  C1B #14    H13B  15    1    5    0     110.661    109.609      1.052      0.014      0.576
 H11B C1B #14    H12B   5    1    5    0     108.377    108.836     -0.459      0.002      0.516
 H11B C1B #14    H13B   5    1    5    0     108.376    108.836     -0.460      0.002      0.516
 H12B C1B #14    H13B   5    1    5    0     109.518    108.836      0.682      0.005      0.516

     TOTAL ANGLE STRAIN ENERGY =     1.2550


 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   C1 #1      H11   15    1    5    0     109.191     -0.418      0.000      0.000      0.255
 H11  C1 #1      S2     5    1   15    0     109.191     -0.418      0.000      0.000      0.018
 S2   C1 #1      H12   15    1    5    0     110.658      1.049      0.000      0.000      0.255
 H12  C1 #1      S2     5    1   15    0     110.658      1.049      0.000      0.000      0.018
 S2   C1 #1      H13   15    1    5    0     110.662      1.053      0.000      0.000      0.255
 H13  C1 #1      S2     5    1   15    0     110.662      1.053      0.000      0.000      0.018
 H11  C1 #1      H12    5    1    5    0     108.375     -0.461      0.000      0.000      0.115
 H12  C1 #1      H11    5    1    5    0     108.375     -0.461      0.000      0.000      0.115
 H11  C1 #1      H13    5    1    5    0     108.376     -0.460      0.000      0.000      0.115
 H13  C1 #1      H11    5    1    5    0     108.376     -0.460      0.000      0.000      0.115
 H12  C1 #1      H13    5    1    5    0     109.516      0.680      0.000      0.000      0.115
 H13  C1 #1      H12    5    1    5    0     109.516      0.680      0.000      0.000      0.115
 O3   C3 #2      S2     7    3   15    0     122.492     -0.821      0.001     -0.001      0.300
 S2   C3 #2      O3    15    3    7    0     122.492     -0.821      0.010     -0.011      0.500
 O3   C3 #2      S4     7    3   15    0     124.141      0.828      0.001      0.001      0.300
 S4   C3 #2      O3    15    3    7    0     124.141      0.828      0.011      0.012      0.500
 S2   C3 #2      S4    15    3   15    0     113.365     -2.255      0.010     -0.029      0.500
 S4   C3 #2      S2    15    3   15    0     113.365     -2.255      0.011     -0.031      0.500
 C1   S2 #4      C3     1   15    3    0      99.236      1.910      0.000      0.000      0.300
 C3   S2 #4      C1     3   15    1    0      99.236      1.910      0.010      0.015      0.300
 C3   S4 #5      S5     3   15   15    0     102.684      3.285      0.011      0.023      0.250
 S5   S4 #5      C3    15   15    3    0     102.684      3.285      0.005      0.009      0.250
 S4   S5 #6      S4B   15   15   15    0     105.078      0.185      0.005      0.001      0.250
 S4B  S5 #6      S4    15   15   15    0     105.078      0.185      0.004      0.001      0.250
 S5   S4B #10    C3B   15   15    3    0     102.682      3.283      0.004      0.009      0.250
 C3B  S4B #10    S5     3   15   15    0     102.682      3.283      0.011      0.023      0.250
 S4B  C3B #11    O3B   15    3    7    0     124.143      0.830      0.011      0.012      0.500
 O3B  C3B #11    S4B    7    3   15    0     124.143      0.830      0.001      0.001      0.300
 S4B  C3B #11    S2B   15    3   15    0     113.366     -2.254      0.011     -0.031      0.500
 S2B  C3B #11    S4B   15    3   15    0     113.366     -2.254      0.010     -0.029      0.500
 O3B  C3B #11    S2B    7    3   15    0     122.490     -0.823      0.001     -0.001      0.300
 S2B  C3B #11    O3B   15    3    7    0     122.490     -0.823      0.010     -0.011      0.500
 C3B  S2B #13    C1B    3   15    1    0      99.237      1.911      0.010      0.015      0.300
 C1B  S2B #13    C3B    1   15    3    0      99.237      1.911      0.000      0.000      0.300
 S2B  C1B #14    H11B  15    1    5    0     109.191     -0.418      0.000      0.000      0.255
 H11B C1B #14    S2B    5    1   15    0     109.191     -0.418      0.000      0.000      0.018
 S2B  C1B #14    H12B  15    1    5    0     110.655      1.046      0.000      0.000      0.255
 H12B C1B #14    S2B    5    1   15    0     110.655      1.046      0.001      0.000      0.018
 S2B  C1B #14    H13B  15    1    5    0     110.661      1.052      0.000      0.000      0.255
 H13B C1B #14    S2B    5    1   15    0     110.661      1.052      0.000      0.000      0.018
 H11B C1B #14    H12B   5    1    5    0     108.377     -0.459      0.000      0.000      0.115
 H12B C1B #14    H11B   5    1    5    0     108.377     -0.459      0.001      0.000      0.115
 H11B C1B #14    H13B   5    1    5    0     108.376     -0.460      0.000      0.000      0.115
 H13B C1B #14    H11B   5    1    5    0     108.376     -0.460      0.000      0.000      0.115
 H12B C1B #14    H13B   5    1    5    0     109.518      0.682      0.001      0.000      0.115
 H13B C1B #14    H12B   5    1    5    0     109.518      0.682      0.000      0.000      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.0250


 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   C3   S2   S4 #5          7  3 15 15        -0.330       0.000      0.130
 O3   C3   S4   S2 #4          7  3 15 15         0.337       0.000      0.130
 S2   C3   S4   O3 #3         15  3 15  7        -0.304       0.000      0.130
 S4B  C3B  O3B  S2B #13       15  3  7 15        -0.336       0.000      0.130
 S4B  C3B  S2B  O3B #12       15  3 15  7         0.303       0.000      0.130
 O3B  C3B  S2B  S4B #10        7  3 15 15        -0.330       0.000      0.130

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0018


 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   S2 #4      C3 #2      O3        1  15   3   7     0      -0.202     0.000   0.000   1.423   0.000
 C1   S2 #4      C3 #2      S4        1  15   3  15     0    -179.842     0.000   0.000   1.423   0.000
 C3   S2 #4      C1 #1      H11       3  15   1   5     0    -179.956     0.000   0.000   0.000   0.400
 C3   S2 #4      C1 #1      H12       3  15   1   5     0     -60.750     0.000   0.000   0.000   0.400
 C3   S2 #4      C1 #1      H13       3  15   1   5     0      60.835     0.000   0.000   0.000   0.400
 C3   S4 #5      S5 #6      S4B       3  15  15  15     0      85.762    -8.616  -1.400  -8.300   1.000
 O3   C3 #2      S4 #5      S5        7   3  15  15     0      13.938     0.083   0.000   1.423   0.000
 S2   C3 #2      S4 #5      S5       15   3  15  15     0    -166.429     0.078   0.000   1.423   0.000
 S4   S5 #6      S4B #10    C3B      15  15  15   3     0      85.768    -8.616  -1.400  -8.300   1.000
 S5   S4B #10    C3B #11    O3B      15  15   3   7     0      13.936     0.083   0.000   1.423   0.000
 S5   S4B #10    C3B #11    S2B      15  15   3  15     0    -166.430     0.078   0.000   1.423   0.000
 S4B  C3B #11    S2B #13    C1B      15   3  15   1     0    -179.843     0.000   0.000   1.423   0.000
 C3B  S2B #13    C1B #14    H11B      3  15   1   5     0    -179.956     0.000   0.000   0.000   0.400
 C3B  S2B #13    C1B #14    H12B      3  15   1   5     0     -60.749     0.000   0.000   0.000   0.400
 C3B  S2B #13    C1B #14    H13B      3  15   1   5     0      60.835     0.000   0.000   0.000   0.400
 O3B  C3B #11    S2B #13    C1B       7   3  15   1     0      -0.202     0.000   0.000   1.423   0.000

   TOTAL TORSION STRAIN ENERGY =   -16.9102


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

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
   -36.198     4.035    13.674    -9.638   -23.324   -16.910

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 O3 #3      C1 #1       2.807    1.052    1.915   -0.864  -11.429  3.747  0.067 
 S4 #5      C1 #1       4.367   -0.119    0.073   -0.192   -1.829  4.180  0.128 
 S5 #6      O3 #3       3.081    1.398    2.700   -1.302    0.000  4.040  0.113 
 S5 #6      S2 #4       4.622   -0.241    0.130   -0.371    0.000  4.369  0.268 
 H11 #7     C3 #2       3.694   -0.027    0.022   -0.049    0.000  3.633  0.027 
 H12 #8     C3 #2       2.905    0.165    0.399   -0.234    0.000  3.633  0.027 
 H12 #8     O3 #3       2.727    0.101    0.341   -0.240    0.000  3.280  0.036 
 H13 #9     C3 #2       2.906    0.164    0.398   -0.234    0.000  3.633  0.027 
 H13 #9     O3 #3       2.726    0.102    0.342   -0.241    0.000  3.280  0.036 
 S4B #10    C3 #2       3.902   -0.093    0.324   -0.417   -7.570  4.198  0.129 
 S4B #10    O3 #3       3.958   -0.111    0.146   -0.258    6.660  4.040  0.113 
 S4B #10    S2 #4       5.282   -0.132    0.022   -0.154    3.258  4.369  0.268 
 C3B #11    S4 #5       3.902   -0.093    0.324   -0.417   -7.570  4.198  0.129 
 O3B #12    S4 #5       3.958   -0.111    0.146   -0.258    6.659  4.040  0.113 
 O3B #12    S5 #6       3.081    1.398    2.700   -1.302    0.000  4.040  0.113 
 S2B #13    S4 #5       5.282   -0.132    0.022   -0.154    3.258  4.369  0.268 
 S2B #13    S5 #6       4.622   -0.241    0.130   -0.371    0.000  4.369  0.268 
 C1B #14    S4B #10     4.367   -0.119    0.073   -0.192   -1.828  4.180  0.128 
 C1B #14    O3B #12     2.807    1.052    1.916   -0.864  -11.429  3.747  0.067 
 H11B #15   C3B #11     3.694   -0.027    0.022   -0.049    0.000  3.633  0.027 
 H12B #16   C3B #11     2.905    0.165    0.399   -0.234    0.000  3.633  0.027 
 H12B #16   O3B #12     2.727    0.101    0.341   -0.240    0.000  3.280  0.036 
 H13B #17   C3B #11     2.906    0.164    0.398   -0.234    0.000  3.633  0.027 
 H13B #17   O3B #12     2.726    0.102    0.342   -0.241    0.000  3.280  0.036 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


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

 New Subject Molecule:
                                                                       9832115511

 
 
 New Structure Name/Conformational Index: COVMAB
 
 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>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 N2 #1         9    C1 #2         3    C3 #3         1    C4 #4         1
 C5 #5         1    C6 #6         1    H11 #7        5    H41 #8        5
 H42 #9        5    H43 #10       5    H51 #11       5    H52 #12       5
 H53 #13       5    H61 #14       5    H62 #15       5    H63 #16       5
 C1B #17       3    N2B #18       9    H11B #19      5    C3B #20       1
 C4B #21       1    C5B #22       1    C6B #23       1    H41B #24      5
 H42B #25      5    H43B #26      5    H51B #27      5    H52B #28      5
 H53B #29      5    H61B #30      5    H62B #31      5    H63B #32      5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 N2 #1       N=C    C1 #2       C=N    C3 #3       CR     C4 #4       CR  
 C5 #5       CR     C6 #6       CR     H11 #7      HC     H41 #8      HC  
 H42 #9      HC     H43 #10     HC     H51 #11     HC     H52 #12     HC  
 H53 #13     HC     H61 #14     HC     H62 #15     HC     H63 #16     HC  
 C1B #17     C=N    N2B #18     N=C    H11B #19    HC     C3B #20     CR  
 C4B #21     CR     C5B #22     CR     C6B #23     CR     H41B #24    HC  
 H42B #25    HC     H43B #26    HC     H51B #27    HC     H52B #28    HC  
 H53B #29    HC     H61B #30    HC     H62B #31    HC     H63B #32    HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 N2 #1     -0.696    C1 #2      0.390    C3 #3      0.246    C4 #4      0.000
 C5 #5      0.000    C6 #6      0.000    H11 #7     0.060    H41 #8     0.000
 H42 #9     0.000    H43 #10    0.000    H51 #11    0.000    H52 #12    0.000
 H53 #13    0.000    H61 #14    0.000    H62 #15    0.000    H63 #16    0.000
 C1B #17    0.390    N2B #18   -0.696    H11B #19   0.060    C3B #20    0.246
 C4B #21    0.000    C5B #22    0.000    C6B #23    0.000    H41B #24   0.000
 H42B #25   0.000    H43B #26   0.000    H51B #27   0.000    H52B #28   0.000
 H53B #29   0.000    H61B #30   0.000    H62B #31   0.000    H63B #32   0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 N2 #1      0.000    C1 #2      0.000    C3 #3      0.000    C4 #4      0.000
 C5 #5      0.000    C6 #6      0.000    H11 #7     0.000    H41 #8     0.000
 H42 #9     0.000    H43 #10    0.000    H51 #11    0.000    H52 #12    0.000
 H53 #13    0.000    H61 #14    0.000    H62 #15    0.000    H63 #16    0.000
 C1B #17    0.000    N2B #18    0.000    H11B #19   0.000    C3B #20    0.000
 C4B #21    0.000    C5B #22    0.000    C6B #23    0.000    H41B #24   0.000
 H42B #25   0.000    H43B #26   0.000    H51B #27   0.000    H52B #28   0.000
 H53B #29   0.000    H61B #30   0.000    H62B #31   0.000    H63B #32   0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     54.88679
 
 Bond Stretching          1.59280
 Angle Bending            7.93356
 Out-of-Plane Bending     0.00000
 Stretch-Bend             0.27603
 Bond Torsion
     Rotatable Bonds      3.42984
     Ring Bonds           0.00000
     Total Torsion        3.42984
 Nonbonded
     vdW Repulsion       44.23431
     vdW Attraction     -25.91291
     Net vdW             18.32140
 Electrostatic           23.33318
 
     RMS gradient =  2.10E-02 Kcal/A
 OPTIMOL>  # anal
 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
 ----------------------------------------------------------------------------------------
 N2 #1      C1 #2          9    3     0      1.283    1.290   -0.007     0.039    10.077
 N2 #1      C3 #3          9    1     0      1.475    1.458    0.017     0.096     4.763
 C1 #2      H11 #7         3    5     0      1.102    1.101    0.001     0.000     4.650
 C1 #2      C1B #17        3    3     1      1.494    1.489    0.005     0.007     4.418
 C3 #3      C4 #4          1    1     0      1.534    1.508    0.026     0.192     4.258
 C3 #3      C5 #5          1    1     0      1.534    1.508    0.026     0.191     4.258
 C3 #3      C6 #6          1    1     0      1.537    1.508    0.029     0.249     4.258
 C4 #4      H41 #8         1    5     0      1.095    1.093    0.002     0.002     4.766
 C4 #4      H42 #9         1    5     0      1.096    1.093    0.003     0.003     4.766
 C4 #4      H43 #10        1    5     0      1.096    1.093    0.003     0.003     4.766
 C5 #5      H51 #11        1    5     0      1.096    1.093    0.003     0.003     4.766
 C5 #5      H52 #12        1    5     0      1.095    1.093    0.002     0.002     4.766
 C5 #5      H53 #13        1    5     0      1.096    1.093    0.003     0.003     4.766
 C6 #6      H61 #14        1    5     0      1.096    1.093    0.003     0.002     4.766
 C6 #6      H62 #15        1    5     0      1.096    1.093    0.003     0.004     4.766
 C6 #6      H63 #16        1    5     0      1.096    1.093    0.003     0.004     4.766
 C1B #17    N2B #18        3    9     0      1.283    1.290   -0.007     0.040    10.077
 C1B #17    H11B #19       3    5     0      1.102    1.101    0.001     0.000     4.650
 N2B #18    C3B #20        9    1     0      1.475    1.458    0.017     0.097     4.763
 C3B #20    C4B #21        1    1     0      1.534    1.508    0.026     0.191     4.258
 C3B #20    C5B #22        1    1     0      1.534    1.508    0.026     0.191     4.258
 C3B #20    C6B #23        1    1     0      1.537    1.508    0.029     0.249     4.258
 C4B #21    H41B #24       1    5     0      1.095    1.093    0.002     0.002     4.766
 C4B #21    H42B #25       1    5     0      1.096    1.093    0.003     0.003     4.766
 C4B #21    H43B #26       1    5     0      1.096    1.093    0.003     0.003     4.766
 C5B #22    H51B #27       1    5     0      1.096    1.093    0.003     0.003     4.766
 C5B #22    H52B #28       1    5     0      1.095    1.093    0.002     0.002     4.766
 C5B #22    H53B #29       1    5     0      1.096    1.093    0.003     0.003     4.766
 C6B #23    H61B #30       1    5     0      1.096    1.093    0.003     0.002     4.766
 C6B #23    H62B #31       1    5     0      1.096    1.093    0.003     0.004     4.766
 C6B #23    H63B #32       1    5     0      1.096    1.093    0.003     0.004     4.766

      TOTAL BOND STRAIN ENERGY =     1.5928


 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   N2 #1      C3     3    9    1    0     117.957    106.409     11.548      2.360      0.878
 N2   C1 #2      H11    9    3    5    0     126.123    119.491      6.632      0.573      0.623
 N2   C1 #2      C1B    9    3    3    1     118.624    115.704      2.920      0.192      1.050
 H11  C1 #2      C1B    5    3    3    1     115.253    113.762      1.491      0.045      0.943
 N2   C3 #3      C4     9    1    1    0     110.839    108.194      2.645      0.171      1.136
 N2   C3 #3      C5     9    1    1    0     110.841    108.194      2.647      0.171      1.136
 N2   C3 #3      C6     9    1    1    0     105.980    108.194     -2.214      0.124      1.136
 C4   C3 #3      C5     1    1    1    0     111.331    109.608      1.723      0.055      0.851
 C4   C3 #3      C6     1    1    1    0     108.832    109.608     -0.776      0.011      0.851
 C5   C3 #3      C6     1    1    1    0     108.834    109.608     -0.774      0.011      0.851
 C3   C4 #4      H41    1    1    5    0     111.864    110.549      1.315      0.024      0.636
 C3   C4 #4      H42    1    1    5    0     111.076    110.549      0.527      0.004      0.636
 C3   C4 #4      H43    1    1    5    0     111.073    110.549      0.524      0.004      0.636
 H41  C4 #4      H42    5    1    5    0     107.328    108.836     -1.508      0.026      0.516
 H41  C4 #4      H43    5    1    5    0     107.341    108.836     -1.495      0.026      0.516
 H42  C4 #4      H43    5    1    5    0     107.959    108.836     -0.877      0.009      0.516
 C3   C5 #5      H51    1    1    5    0     111.074    110.549      0.525      0.004      0.636
 C3   C5 #5      H52    1    1    5    0     111.865    110.549      1.316      0.024      0.636
 C3   C5 #5      H53    1    1    5    0     111.073    110.549      0.524      0.004      0.636
 H51  C5 #5      H52    5    1    5    0     107.343    108.836     -1.493      0.025      0.516
 H51  C5 #5      H53    5    1    5    0     107.959    108.836     -0.877      0.009      0.516
 H52  C5 #5      H53    5    1    5    0     107.327    108.836     -1.509      0.026      0.516
 C3   C6 #6      H61    1    1    5    0     111.419    110.549      0.870      0.010      0.636
 C3   C6 #6      H62    1    1    5    0     111.092    110.549      0.543      0.004      0.636
 C3   C6 #6      H63    1    1    5    0     111.094    110.549      0.545      0.004      0.636
 H61  C6 #6      H62    5    1    5    0     107.943    108.836     -0.893      0.009      0.516
 H61  C6 #6      H63    5    1    5    0     107.948    108.836     -0.888      0.009      0.516
 H62  C6 #6      H63    5    1    5    0     107.165    108.836     -1.671      0.032      0.516
 C1   C1B #17    N2B    3    3    9    1     118.623    115.704      2.919      0.192      1.050
 C1   C1B #17    H11B   3    3    5    1     115.253    113.762      1.491      0.045      0.943
 N2B  C1B #17    H11B   9    3    5    0     126.124    119.491      6.633      0.573      0.623
 C1B  N2B #18    C3B    3    9    1    0     117.957    106.409     11.548      2.360      0.878
 N2B  C3B #20    C4B    9    1    1    0     110.840    108.194      2.646      0.171      1.136
 N2B  C3B #20    C5B    9    1    1    0     110.838    108.194      2.644      0.171      1.136
 N2B  C3B #20    C6B    9    1    1    0     105.980    108.194     -2.214      0.124      1.136
 C4B  C3B #20    C5B    1    1    1    0     111.333    109.608      1.725      0.055      0.851
 C4B  C3B #20    C6B    1    1    1    0     108.835    109.608     -0.773      0.011      0.851
 C5B  C3B #20    C6B    1    1    1    0     108.832    109.608     -0.776      0.011      0.851
 C3B  C4B #21    H41B   1    1    5    0     111.864    110.549      1.315      0.024      0.636
 C3B  C4B #21    H42B   1    1    5    0     111.075    110.549      0.526      0.004      0.636
 C3B  C4B #21    H43B   1    1    5    0     111.075    110.549      0.526      0.004      0.636
 H41B C4B #21    H42B   5    1    5    0     107.327    108.836     -1.509      0.026      0.516
 H41B C4B #21    H43B   5    1    5    0     107.341    108.836     -1.495      0.026      0.516
 H42B C4B #21    H43B   5    1    5    0     107.958    108.836     -0.878      0.009      0.516
 C3B  C5B #22    H51B   1    1    5    0     111.075    110.549      0.526      0.004      0.636
 C3B  C5B #22    H52B   1    1    5    0     111.864    110.549      1.315      0.024      0.636
 C3B  C5B #22    H53B   1    1    5    0     111.078    110.549      0.529      0.004      0.636
 H51B C5B #22    H52B   5    1    5    0     107.343    108.836     -1.493      0.025      0.516
 H51B C5B #22    H53B   5    1    5    0     107.956    108.836     -0.880      0.009      0.516
 H52B C5B #22    H53B   5    1    5    0     107.325    108.836     -1.511      0.026      0.516
 C3B  C6B #23    H61B   1    1    5    0     111.422    110.549      0.873      0.011      0.636
 C3B  C6B #23    H62B   1    1    5    0     111.100    110.549      0.551      0.004      0.636
 C3B  C6B #23    H63B   1    1    5    0     111.094    110.549      0.545      0.004      0.636
 H61B C6B #23    H62B   5    1    5    0     107.943    108.836     -0.893      0.009      0.516
 H61B C6B #23    H63B   5    1    5    0     107.939    108.836     -0.897      0.009      0.516
 H62B C6B #23    H63B   5    1    5    0     107.163    108.836     -1.673      0.032      0.516

     TOTAL ANGLE STRAIN ENERGY =     7.9336


 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   N2 #1      C3     3    9    1    0     117.957     11.548     -0.007     -0.123      0.580
 C3   N2 #1      C1     1    9    3    0     117.957     11.548      0.017      0.161      0.326
 N2   C1 #2      H11    9    3    5    0     126.123      6.632     -0.007     -0.082      0.669
 H11  C1 #2      N2     5    3    9    0     126.123      6.632      0.001      0.001      0.037
 N2   C1 #2      C1B    9    3    3    1     118.624      2.920     -0.007     -0.016      0.300
 C1B  C1 #2      N2     3    3    9    1     118.624      2.920      0.005      0.011      0.300
 H11  C1 #2      C1B    5    3    3    1     115.253      1.491      0.001      0.000      0.133
 C1B  C1 #2      H11    3    3    5    1     115.253      1.491      0.005      0.005      0.251
 N2   C3 #3      C4     9    1    1    0     110.839      2.645      0.017      0.034      0.300
 C4   C3 #3      N2     1    1    9    0     110.839      2.645      0.026      0.051      0.300
 N2   C3 #3      C5     9    1    1    0     110.841      2.647      0.017      0.034      0.300
 C5   C3 #3      N2     1    1    9    0     110.841      2.647      0.026      0.051      0.300
 N2   C3 #3      C6     9    1    1    0     105.980     -2.214      0.017     -0.028      0.300
 C6   C3 #3      N2     1    1    9    0     105.980     -2.214      0.029     -0.049      0.300
 C4   C3 #3      C5     1    1    1    0     111.331      1.723      0.026      0.023      0.206
 C5   C3 #3      C4     1    1    1    0     111.331      1.723      0.026      0.023      0.206
 C4   C3 #3      C6     1    1    1    0     108.832     -0.776      0.026     -0.010      0.206
 C6   C3 #3      C4     1    1    1    0     108.832     -0.776      0.029     -0.012      0.206
 C5   C3 #3      C6     1    1    1    0     108.834     -0.774      0.026     -0.010      0.206
 C6   C3 #3      C5     1    1    1    0     108.834     -0.774      0.029     -0.012      0.206
 C3   C4 #4      H41    1    1    5    0     111.864      1.315      0.026      0.019      0.227
 H41  C4 #4      C3     5    1    1    0     111.864      1.315      0.002      0.000      0.070
 C3   C4 #4      H42    1    1    5    0     111.076      0.527      0.026      0.008      0.227
 H42  C4 #4      C3     5    1    1    0     111.076      0.527      0.003      0.000      0.070
 C3   C4 #4      H43    1    1    5    0     111.073      0.524      0.026      0.008      0.227
 H43  C4 #4      C3     5    1    1    0     111.073      0.524      0.003      0.000      0.070
 H41  C4 #4      H42    5    1    5    0     107.328     -1.508      0.002     -0.001      0.115
 H42  C4 #4      H41    5    1    5    0     107.328     -1.508      0.003     -0.001      0.115
 H41  C4 #4      H43    5    1    5    0     107.341     -1.495      0.002     -0.001      0.115
 H43  C4 #4      H41    5    1    5    0     107.341     -1.495      0.003     -0.001      0.115
 H42  C4 #4      H43    5    1    5    0     107.959     -0.877      0.003     -0.001      0.115
 H43  C4 #4      H42    5    1    5    0     107.959     -0.877      0.003     -0.001      0.115
 C3   C5 #5      H51    1    1    5    0     111.074      0.525      0.026      0.008      0.227
 H51  C5 #5      C3     5    1    1    0     111.074      0.525      0.003      0.000      0.070
 C3   C5 #5      H52    1    1    5    0     111.865      1.316      0.026      0.019      0.227
 H52  C5 #5      C3     5    1    1    0     111.865      1.316      0.002      0.000      0.070
 C3   C5 #5      H53    1    1    5    0     111.073      0.524      0.026      0.008      0.227
 H53  C5 #5      C3     5    1    1    0     111.073      0.524      0.003      0.000      0.070
 H51  C5 #5      H52    5    1    5    0     107.343     -1.493      0.003     -0.001      0.115
 H52  C5 #5      H51    5    1    5    0     107.343     -1.493      0.002     -0.001      0.115
 H51  C5 #5      H53    5    1    5    0     107.959     -0.877      0.003     -0.001      0.115
 H53  C5 #5      H51    5    1    5    0     107.959     -0.877      0.003     -0.001      0.115
 H52  C5 #5      H53    5    1    5    0     107.327     -1.509      0.002     -0.001      0.115
 H53  C5 #5      H52    5    1    5    0     107.327     -1.509      0.003     -0.001      0.115
 C3   C6 #6      H61    1    1    5    0     111.419      0.870      0.029      0.015      0.227
 H61  C6 #6      C3     5    1    1    0     111.419      0.870      0.003      0.000      0.070
 C3   C6 #6      H62    1    1    5    0     111.092      0.543      0.029      0.009      0.227
 H62  C6 #6      C3     5    1    1    0     111.092      0.543      0.003      0.000      0.070
 C3   C6 #6      H63    1    1    5    0     111.094      0.545      0.029      0.009      0.227
 H63  C6 #6      C3     5    1    1    0     111.094      0.545      0.003      0.000      0.070
 H61  C6 #6      H62    5    1    5    0     107.943     -0.893      0.003     -0.001      0.115
 H62  C6 #6      H61    5    1    5    0     107.943     -0.893      0.003     -0.001      0.115
 H61  C6 #6      H63    5    1    5    0     107.948     -0.888      0.003     -0.001      0.115
 H63  C6 #6      H61    5    1    5    0     107.948     -0.888      0.003     -0.001      0.115
 H62  C6 #6      H63    5    1    5    0     107.165     -1.671      0.003     -0.002      0.115
 H63  C6 #6      H62    5    1    5    0     107.165     -1.671      0.003     -0.002      0.115
 C1   C1B #17    N2B    3    3    9    1     118.623      2.919      0.005      0.011      0.300
 N2B  C1B #17    C1     9    3    3    1     118.623      2.919     -0.007     -0.016      0.300
 C1   C1B #17    H11B   3    3    5    1     115.253      1.491      0.005      0.005      0.251
 H11B C1B #17    C1     5    3    3    1     115.253      1.491      0.001      0.001      0.133
 N2B  C1B #17    H11B   9    3    5    0     126.124      6.633     -0.007     -0.082      0.669
 H11B C1B #17    N2B    5    3    9    0     126.124      6.633      0.001      0.001      0.037
 C1B  N2B #18    C3B    3    9    1    0     117.957     11.548     -0.007     -0.124      0.580
 C3B  N2B #18    C1B    1    9    3    0     117.957     11.548      0.017      0.162      0.326
 N2B  C3B #20    C4B    9    1    1    0     110.840      2.646      0.017      0.034      0.300
 C4B  C3B #20    N2B    1    1    9    0     110.840      2.646      0.026      0.051      0.300
 N2B  C3B #20    C5B    9    1    1    0     110.838      2.644      0.017      0.034      0.300
 C5B  C3B #20    N2B    1    1    9    0     110.838      2.644      0.026      0.051      0.300
 N2B  C3B #20    C6B    9    1    1    0     105.980     -2.214      0.017     -0.029      0.300
 C6B  C3B #20    N2B    1    1    9    0     105.980     -2.214      0.029     -0.049      0.300
 C4B  C3B #20    C5B    1    1    1    0     111.333      1.725      0.026      0.023      0.206
 C5B  C3B #20    C4B    1    1    1    0     111.333      1.725      0.026      0.023      0.206
 C4B  C3B #20    C6B    1    1    1    0     108.835     -0.773      0.026     -0.010      0.206
 C6B  C3B #20    C4B    1    1    1    0     108.835     -0.773      0.029     -0.012      0.206
 C5B  C3B #20    C6B    1    1    1    0     108.832     -0.776      0.026     -0.010      0.206
 C6B  C3B #20    C5B    1    1    1    0     108.832     -0.776      0.029     -0.012      0.206
 C3B  C4B #21    H41B   1    1    5    0     111.864      1.315      0.026      0.019      0.227
 H41B C4B #21    C3B    5    1    1    0     111.864      1.315      0.002      0.001      0.070
 C3B  C4B #21    H42B   1    1    5    0     111.075      0.526      0.026      0.008      0.227
 H42B C4B #21    C3B    5    1    1    0     111.075      0.526      0.003      0.000      0.070
 C3B  C4B #21    H43B   1    1    5    0     111.075      0.526      0.026      0.008      0.227
 H43B C4B #21    C3B    5    1    1    0     111.075      0.526      0.003      0.000      0.070
 H41B C4B #21    H42B   5    1    5    0     107.327     -1.509      0.002     -0.001      0.115
 H42B C4B #21    H41B   5    1    5    0     107.327     -1.509      0.003     -0.001      0.115
 H41B C4B #21    H43B   5    1    5    0     107.341     -1.495      0.002     -0.001      0.115
 H43B C4B #21    H41B   5    1    5    0     107.341     -1.495      0.003     -0.001      0.115
 H42B C4B #21    H43B   5    1    5    0     107.958     -0.878      0.003     -0.001      0.115
 H43B C4B #21    H42B   5    1    5    0     107.958     -0.878      0.003     -0.001      0.115
 C3B  C5B #22    H51B   1    1    5    0     111.075      0.526      0.026      0.008      0.227
 H51B C5B #22    C3B    5    1    1    0     111.075      0.526      0.003      0.000      0.070
 C3B  C5B #22    H52B   1    1    5    0     111.864      1.315      0.026      0.019      0.227
 H52B C5B #22    C3B    5    1    1    0     111.864      1.315      0.002      0.000      0.070
 C3B  C5B #22    H53B   1    1    5    0     111.078      0.529      0.026      0.008      0.227
 H53B C5B #22    C3B    5    1    1    0     111.078      0.529      0.003      0.000      0.070
 H51B C5B #22    H52B   5    1    5    0     107.343     -1.493      0.003     -0.001      0.115
 H52B C5B #22    H51B   5    1    5    0     107.343     -1.493      0.002     -0.001      0.115
 H51B C5B #22    H53B   5    1    5    0     107.956     -0.880      0.003     -0.001      0.115
 H53B C5B #22    H51B   5    1    5    0     107.956     -0.880      0.003     -0.001      0.115
 H52B C5B #22    H53B   5    1    5    0     107.325     -1.511      0.002     -0.001      0.115
 H53B C5B #22    H52B   5    1    5    0     107.325     -1.511      0.003     -0.001      0.115
 C3B  C6B #23    H61B   1    1    5    0     111.422      0.873      0.029      0.015      0.227
 H61B C6B #23    C3B    5    1    1    0     111.422      0.873      0.003      0.000      0.070
 C3B  C6B #23    H62B   1    1    5    0     111.100      0.551      0.029      0.009      0.227
 H62B C6B #23    C3B    5    1    1    0     111.100      0.551      0.003      0.000      0.070
 C3B  C6B #23    H63B   1    1    5    0     111.094      0.545      0.029      0.009      0.227
 H63B C6B #23    C3B    5    1    1    0     111.094      0.545      0.003      0.000      0.070
 H61B C6B #23    H62B   5    1    5    0     107.943     -0.893      0.003     -0.001      0.115
 H62B C6B #23    H61B   5    1    5    0     107.943     -0.893      0.003     -0.001      0.115
 H61B C6B #23    H63B   5    1    5    0     107.939     -0.897      0.003     -0.001      0.115
 H63B C6B #23    H61B   5    1    5    0     107.939     -0.897      0.003     -0.001      0.115
 H62B C6B #23    H63B   5    1    5    0     107.163     -1.673      0.003     -0.002      0.115
 H63B C6B #23    H62B   5    1    5    0     107.163     -1.673      0.003     -0.002      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.2760


 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
 --------------------------------------------------------------------------------
 N2   C1   H11  C1B #17        9  3  5  3         0.000       0.000      0.130
 N2   C1   C1B  H11 #7         9  3  3  5         0.000       0.000      0.130
 H11  C1   C1B  N2 #1          5  3  3  9         0.000       0.000      0.130
 C1   C1B  N2B  H11B #19       3  3  9  5         0.000       0.000      0.130
 C1   C1B  H11B N2B #18        3  3  5  9         0.000       0.000      0.130
 N2B  C1B  H11B C1 #2          9  3  5  3         0.000       0.000      0.130

     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
 ------------------------------------------------------------------------------------------------------
 N2   C1 #2      C1B #17    N2B       9   3   3   9     1     179.996     0.000   0.000   0.600   0.000
 N2   C1 #2      C1B #17    H11B      9   3   3   5     1       0.004     0.000   0.000   0.600   0.000
 N2   C3 #3      C4 #4      H41       9   1   1   5     0     -66.486     0.009   0.000   0.000   0.300
 N2   C3 #3      C4 #4      H42       9   1   1   5     0     173.609     0.008   0.000   0.000   0.300
 N2   C3 #3      C4 #4      H43       9   1   1   5     0      53.435     0.009   0.000   0.000   0.300
 N2   C3 #3      C5 #5      H51       9   1   1   5     0     -53.438     0.009   0.000   0.000   0.300
 N2   C3 #3      C5 #5      H52       9   1   1   5     0      66.486     0.009   0.000   0.000   0.300
 N2   C3 #3      C5 #5      H53       9   1   1   5     0    -173.611     0.008   0.000   0.000   0.300
 N2   C3 #3      C6 #6      H61       9   1   1   5     0     179.999     0.000   0.000   0.000   0.300
 N2   C3 #3      C6 #6      H62       9   1   1   5     0      59.602     0.000   0.000   0.000   0.300
 N2   C3 #3      C6 #6      H63       9   1   1   5     0     -59.596     0.000   0.000   0.000   0.300
 C1   N2 #1      C3 #3      C4        3   9   1   1     0      62.077     0.000   0.000   0.000   0.000
 C1   N2 #1      C3 #3      C5        3   9   1   1     0     -62.074     0.000   0.000   0.000   0.000
 C1   N2 #1      C3 #3      C6        3   9   1   1     0     179.999     0.000   0.000   0.000   0.000
 C1   C1B #17    N2B #18    C3B       3   3   9   1     0    -179.999     0.000   0.000  16.000   0.000
 C3   N2 #1      C1 #2      H11       1   9   3   5     0       0.001     1.581   0.687  16.152   0.894
 C3   N2 #1      C1 #2      C1B       1   9   3   3     0     179.996     0.000   0.000  16.000   0.000
 C4   C3 #3      C5 #5      H51       1   1   1   5     0    -177.309     0.000   0.639  -0.630   0.264
 C4   C3 #3      C5 #5      H52       1   1   1   5     0     -57.385     0.046   0.639  -0.630   0.264
 C4   C3 #3      C5 #5      H53       1   1   1   5     0      62.519    -0.028   0.639  -0.630   0.264
 C4   C3 #3      C6 #6      H61       1   1   1   5     0     -60.749    -0.004   0.639  -0.630   0.264
 C4   C3 #3      C6 #6      H62       1   1   1   5     0     178.853     0.000   0.639  -0.630   0.264
 C4   C3 #3      C6 #6      H63       1   1   1   5     0      59.656     0.012   0.639  -0.630   0.264
 C5   C3 #3      C4 #4      H41       1   1   1   5     0      57.386     0.046   0.639  -0.630   0.264
 C5   C3 #3      C4 #4      H42       1   1   1   5     0     -62.520    -0.028   0.639  -0.630   0.264
 C5   C3 #3      C4 #4      H43       1   1   1   5     0     177.306     0.000   0.639  -0.630   0.264
 C5   C3 #3      C6 #6      H61       1   1   1   5     0      60.744    -0.004   0.639  -0.630   0.264
 C5   C3 #3      C6 #6      H62       1   1   1   5     0     -59.653     0.012   0.639  -0.630   0.264
 C5   C3 #3      C6 #6      H63       1   1   1   5     0    -178.851     0.000   0.639  -0.630   0.264
 C6   C3 #3      C4 #4      H41       1   1   1   5     0     177.343     0.000   0.639  -0.630   0.264
 C6   C3 #3      C4 #4      H42       1   1   1   5     0      57.437     0.045   0.639  -0.630   0.264
 C6   C3 #3      C4 #4      H43       1   1   1   5     0     -62.737    -0.031   0.639  -0.630   0.264
 C6   C3 #3      C5 #5      H51       1   1   1   5     0      62.736    -0.031   0.639  -0.630   0.264
 C6   C3 #3      C5 #5      H52       1   1   1   5     0    -177.340     0.000   0.639  -0.630   0.264
 C6   C3 #3      C5 #5      H53       1   1   1   5     0     -57.437     0.045   0.639  -0.630   0.264
 H11  C1 #2      C1B #17    N2B       5   3   3   9     1      -0.008     0.000   0.000   0.600   0.000
 H11  C1 #2      C1B #17    H11B      5   3   3   5     1     180.000     0.000   0.000   0.600   0.000
 C1B  N2B #18    C3B #20    C4B       3   9   1   1     0     -62.072     0.000   0.000   0.000   0.000
 C1B  N2B #18    C3B #20    C5B       3   9   1   1     0      62.080     0.000   0.000   0.000   0.000
 C1B  N2B #18    C3B #20    C6B       3   9   1   1     0    -179.998     0.000   0.000   0.000   0.000
 N2B  C3B #20    C4B #21    H41B      9   1   1   5     0      66.485     0.009   0.000   0.000   0.300
 N2B  C3B #20    C4B #21    H42B      9   1   1   5     0    -173.610     0.008   0.000   0.000   0.300
 N2B  C3B #20    C4B #21    H43B      9   1   1   5     0     -53.437     0.009   0.000   0.000   0.300
 N2B  C3B #20    C5B #22    H51B      9   1   1   5     0      53.438     0.009   0.000   0.000   0.300
 N2B  C3B #20    C5B #22    H52B      9   1   1   5     0     -66.486     0.009   0.000   0.000   0.300
 N2B  C3B #20    C5B #22    H53B      9   1   1   5     0     173.611     0.008   0.000   0.000   0.300
 N2B  C3B #20    C6B #23    H61B      9   1   1   5     0     179.998     0.000   0.000   0.000   0.300
 N2B  C3B #20    C6B #23    H62B      9   1   1   5     0     -59.597     0.000   0.000   0.000   0.300
 N2B  C3B #20    C6B #23    H63B      9   1   1   5     0      59.603     0.000   0.000   0.000   0.300
 H11B C1B #17    N2B #18    C3B       5   3   9   1     0      -0.008     1.581   0.687  16.152   0.894
 C4B  C3B #20    C5B #22    H51B      1   1   1   5     0     177.308     0.000   0.639  -0.630   0.264
 C4B  C3B #20    C5B #22    H52B      1   1   1   5     0      57.384     0.046   0.639  -0.630   0.264
 C4B  C3B #20    C5B #22    H53B      1   1   1   5     0     -62.519    -0.028   0.639  -0.630   0.264
 C4B  C3B #20    C6B #23    H61B      1   1   1   5     0      60.744    -0.004   0.639  -0.630   0.264
 C4B  C3B #20    C6B #23    H62B      1   1   1   5     0    -178.851     0.000   0.639  -0.630   0.264
 C4B  C3B #20    C6B #23    H63B      1   1   1   5     0     -59.651     0.012   0.639  -0.630   0.264
 C5B  C3B #20    C4B #21    H41B      1   1   1   5     0     -57.384     0.046   0.639  -0.630   0.264
 C5B  C3B #20    C4B #21    H42B      1   1   1   5     0      62.521    -0.028   0.639  -0.630   0.264
 C5B  C3B #20    C4B #21    H43B      1   1   1   5     0    -177.306     0.000   0.639  -0.630   0.264
 C5B  C3B #20    C6B #23    H61B      1   1   1   5     0     -60.752    -0.004   0.639  -0.630   0.264
 C5B  C3B #20    C6B #23    H62B      1   1   1   5     0      59.653     0.012   0.639  -0.630   0.264
 C5B  C3B #20    C6B #23    H63B      1   1   1   5     0     178.853     0.000   0.639  -0.630   0.264
 C6B  C3B #20    C4B #21    H41B      1   1   1   5     0    -177.341     0.000   0.639  -0.630   0.264
 C6B  C3B #20    C4B #21    H42B      1   1   1   5     0     -57.437     0.045   0.639  -0.630   0.264
 C6B  C3B #20    C4B #21    H43B      1   1   1   5     0      62.736    -0.031   0.639  -0.630   0.264
 C6B  C3B #20    C5B #22    H51B      1   1   1   5     0     -62.733    -0.031   0.639  -0.630   0.264
 C6B  C3B #20    C5B #22    H52B      1   1   1   5     0     177.344     0.000   0.639  -0.630   0.264
 C6B  C3B #20    C5B #22    H53B      1   1   1   5     0      57.440     0.045   0.639  -0.630   0.264

   TOTAL TORSION STRAIN ENERGY =     3.4298


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

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    45.084    18.321    44.234   -25.913    23.333     3.430

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C4 #4      C1 #2       2.948    1.165    2.082   -0.917    0.000  3.961  0.068 
 C5 #5      C1 #2       2.948    1.165    2.082   -0.917    0.000  3.961  0.068 
 C6 #6      C1 #2       3.615   -0.033    0.213   -0.246    0.000  3.961  0.068 
 H11 #7     C3 #3       2.656    0.537    0.938   -0.401    1.358  3.599  0.028 
 H11 #7     C4 #4       2.880    0.166    0.404   -0.238    0.000  3.599  0.028 
 H11 #7     C5 #5       2.880    0.166    0.404   -0.238    0.000  3.599  0.028 
 H41 #8     N2 #1       2.810    0.164    0.418   -0.254    0.000  3.489  0.031 
 H41 #8     C1 #2       2.783    0.320    0.629   -0.308    0.000  3.633  0.027 
 H41 #8     C5 #5       2.785    0.283    0.579   -0.296    0.000  3.599  0.028 
 H41 #8     C6 #6       3.471   -0.027    0.044   -0.071    0.000  3.599  0.028 
 H41 #8     H11 #7      2.336    0.170    0.375   -0.205    0.000  2.970  0.022 
 H42 #9     N2 #1       3.430   -0.031    0.039   -0.070    0.000  3.489  0.031 
 H42 #9     C5 #5       2.814    0.243    0.520   -0.277    0.000  3.599  0.028 
 H42 #9     C6 #6       2.727    0.381    0.720   -0.339    0.000  3.599  0.028 
 H43 #10    N2 #1       2.698    0.317    0.646   -0.330    0.000  3.489  0.031 
 H43 #10    C1 #2       3.216    0.003    0.125   -0.121    0.000  3.633  0.027 
 H43 #10    C5 #5       3.491   -0.027    0.041   -0.069    0.000  3.599  0.028 
 H43 #10    C6 #6       2.770    0.305    0.612   -0.306    0.000  3.599  0.028 
 H51 #11    N2 #1       2.698    0.317    0.646   -0.330    0.000  3.489  0.031 
 H51 #11    C1 #2       3.216    0.003    0.125   -0.121    0.000  3.633  0.027 
 H51 #11    C4 #4       3.491   -0.027    0.041   -0.069    0.000  3.599  0.028 
 H51 #11    C6 #6       2.770    0.305    0.611   -0.306    0.000  3.599  0.028 
 H52 #12    N2 #1       2.810    0.164    0.418   -0.254    0.000  3.489  0.031 
 H52 #12    C1 #2       2.783    0.320    0.628   -0.308    0.000  3.633  0.027 
 H52 #12    C4 #4       2.785    0.283    0.579   -0.296    0.000  3.599  0.028 
 H52 #12    C6 #6       3.471   -0.027    0.044   -0.071    0.000  3.599  0.028 
 H52 #12    H11 #7      2.336    0.170    0.375   -0.205    0.000  2.970  0.022 
 H52 #12    H41 #8      2.588    0.012    0.118   -0.106    0.000  2.970  0.022 
 H53 #13    N2 #1       3.430   -0.031    0.039   -0.070    0.000  3.489  0.031 
 H53 #13    C4 #4       2.814    0.243    0.520   -0.277    0.000  3.599  0.028 
 H53 #13    C6 #6       2.727    0.381    0.720   -0.339    0.000  3.599  0.028 
 H53 #13    H42 #9      2.651   -0.002    0.088   -0.090    0.000  2.970  0.022 
 H61 #14    N2 #1       3.382   -0.030    0.046   -0.076    0.000  3.489  0.031 
 H61 #14    C4 #4       2.760    0.323    0.636   -0.314    0.000  3.599  0.028 
 H61 #14    C5 #5       2.760    0.323    0.636   -0.314    0.000  3.599  0.028 
 H61 #14    H42 #9      2.534    0.030    0.151   -0.121    0.000  2.970  0.022 
 H61 #14    H43 #10     3.146   -0.019    0.010   -0.030    0.000  2.970  0.022 
 H61 #14    H51 #11     3.146   -0.019    0.010   -0.030    0.000  2.970  0.022 
 H61 #14    H53 #13     2.534    0.030    0.151   -0.121    0.000  2.970  0.022 
 H62 #15    N2 #1       2.656    0.396    0.761   -0.365    0.000  3.489  0.031 
 H62 #15    C1 #2       3.879   -0.024    0.012   -0.036    0.000  3.633  0.027 
 H62 #15    C4 #4       3.466   -0.027    0.045   -0.072    0.000  3.599  0.028 
 H62 #15    C5 #5       2.746    0.346    0.669   -0.324    0.000  3.599  0.028 
 H62 #15    H51 #11     2.566    0.019    0.130   -0.112    0.000  2.970  0.022 
 H62 #15    H53 #13     3.063   -0.021    0.014   -0.035    0.000  2.970  0.022 
 H63 #16    N2 #1       2.656    0.396    0.761   -0.365    0.000  3.489  0.031 
 H63 #16    C1 #2       3.879   -0.024    0.012   -0.036    0.000  3.633  0.027 
 H63 #16    C4 #4       2.746    0.346    0.669   -0.324    0.000  3.599  0.028 
 H63 #16    C5 #5       3.466   -0.027    0.045   -0.072    0.000  3.599  0.028 
 H63 #16    H42 #9      3.063   -0.021    0.014   -0.035    0.000  2.970  0.022 
 H63 #16    H43 #10     2.566    0.019    0.130   -0.112    0.000  2.970  0.022 
 C1B #17    C3 #3       3.751   -0.058    0.135   -0.193    6.287  3.961  0.068 
 C1B #17    C4 #4       4.333   -0.054    0.021   -0.075    0.000  3.961  0.068 
 C1B #17    C5 #5       4.333   -0.054    0.021   -0.075    0.000  3.961  0.068 
 N2B #18    N2 #1       3.533   -0.054    0.174   -0.228   33.670  3.789  0.072 
 N2B #18    H11 #7      2.582    0.577    1.015   -0.438   -3.952  3.489  0.031 
 H11B #19   N2 #1       2.582    0.577    1.015   -0.438   -3.952  3.489  0.031 
 H11B #19   H11 #7      3.146   -0.019    0.010   -0.030    0.281  2.970  0.022 
 C3B #20    C1 #2       3.751   -0.058    0.135   -0.193    6.287  3.961  0.068 
 C3B #20    H11B #19    2.656    0.537    0.938   -0.401    1.358  3.599  0.028 
 C4B #21    C1 #2       4.333   -0.054    0.021   -0.075    0.000  3.961  0.068 
 C4B #21    C1B #17     2.948    1.165    2.082   -0.917    0.000  3.961  0.068 
 C4B #21    H11B #19    2.880    0.166    0.404   -0.238    0.000  3.599  0.028 
 C5B #22    C1 #2       4.333   -0.054    0.021   -0.075    0.000  3.961  0.068 
 C5B #22    C1B #17     2.948    1.165    2.082   -0.917    0.000  3.961  0.068 
 C5B #22    H11B #19    2.880    0.166    0.404   -0.238    0.000  3.599  0.028 
 C6B #23    C1B #17     3.615   -0.033    0.213   -0.246    0.000  3.961  0.068 
 H41B #24   C1B #17     2.783    0.320    0.629   -0.308    0.000  3.633  0.027 
 H41B #24   N2B #18     2.810    0.164    0.418   -0.254    0.000  3.489  0.031 
 H41B #24   H11B #19    2.336    0.170    0.375   -0.205    0.000  2.970  0.022 
 H41B #24   C5B #22     2.785    0.283    0.579   -0.296    0.000  3.599  0.028 
 H41B #24   C6B #23     3.471   -0.027    0.044   -0.071    0.000  3.599  0.028 
 H42B #25   N2B #18     3.430   -0.031    0.039   -0.070    0.000  3.489  0.031 
 H42B #25   C5B #22     2.814    0.243    0.520   -0.277    0.000  3.599  0.028 
 H42B #25   C6B #23     2.727    0.381    0.720   -0.339    0.000  3.599  0.028 
 H43B #26   C1B #17     3.216    0.003    0.125   -0.121    0.000  3.633  0.027 
 H43B #26   N2B #18     2.698    0.317    0.646   -0.330    0.000  3.489  0.031 
 H43B #26   C5B #22     3.491   -0.027    0.041   -0.069    0.000  3.599  0.028 
 H43B #26   C6B #23     2.770    0.305    0.611   -0.306    0.000  3.599  0.028 
 H51B #27   C1B #17     3.216    0.003    0.125   -0.121    0.000  3.633  0.027 
 H51B #27   N2B #18     2.698    0.317    0.646   -0.330    0.000  3.489  0.031 
 H51B #27   C4B #21     3.491   -0.027    0.041   -0.069    0.000  3.599  0.028 
 H51B #27   C6B #23     2.770    0.306    0.612   -0.306    0.000  3.599  0.028 
 H52B #28   C1B #17     2.783    0.320    0.628   -0.308    0.000  3.633  0.027 
 H52B #28   N2B #18     2.810    0.164    0.418   -0.254    0.000  3.489  0.031 
 H52B #28   H11B #19    2.336    0.170    0.375   -0.205    0.000  2.970  0.022 
 H52B #28   C4B #21     2.785    0.283    0.579   -0.296    0.000  3.599  0.028 
 H52B #28   C6B #23     3.471   -0.027    0.044   -0.071    0.000  3.599  0.028 
 H52B #28   H41B #24    2.588    0.012    0.118   -0.106    0.000  2.970  0.022 
 H53B #29   N2B #18     3.430   -0.031    0.039   -0.070    0.000  3.489  0.031 
 H53B #29   C4B #21     2.814    0.243    0.520   -0.277    0.000  3.599  0.028 
 H53B #29   C6B #23     2.727    0.381    0.720   -0.339    0.000  3.599  0.028 
 H53B #29   H42B #25    2.651   -0.002    0.088   -0.090    0.000  2.970  0.022 
 H61B #30   N2B #18     3.382   -0.030    0.046   -0.076    0.000  3.489  0.031 
 H61B #30   C4B #21     2.760    0.323    0.636   -0.314    0.000  3.599  0.028 
 H61B #30   C5B #22     2.760    0.322    0.636   -0.314    0.000  3.599  0.028 
 H61B #30   H42B #25    2.534    0.030    0.151   -0.121    0.000  2.970  0.022 
 H61B #30   H43B #26    3.146   -0.019    0.010   -0.030    0.000  2.970  0.022 
 H61B #30   H51B #27    3.146   -0.019    0.010   -0.030    0.000  2.970  0.022 
 H61B #30   H53B #29    2.534    0.030    0.151   -0.121    0.000  2.970  0.022 
 H62B #31   C1B #17     3.879   -0.024    0.012   -0.036    0.000  3.633  0.027 
 H62B #31   N2B #18     2.656    0.396    0.761   -0.365    0.000  3.489  0.031 
 H62B #31   C4B #21     3.466   -0.027    0.045   -0.072    0.000  3.599  0.028 
 H62B #31   C5B #22     2.746    0.346    0.669   -0.324    0.000  3.599  0.028 
 H62B #31   H51B #27    2.566    0.019    0.130   -0.112    0.000  2.970  0.022 
 H62B #31   H53B #29    3.063   -0.021    0.014   -0.035    0.000  2.970  0.022 
 H63B #32   C1B #17     3.879   -0.024    0.012   -0.036    0.000  3.633  0.027 
 H63B #32   N2B #18     2.656    0.396    0.761   -0.365    0.000  3.489  0.031 
 H63B #32   C4B #21     2.746    0.346    0.669   -0.324    0.000  3.599  0.028 
 H63B #32   C5B #22     3.466   -0.027    0.045   -0.072    0.000  3.599  0.028 
 H63B #32   H42B #25    3.063   -0.021    0.014   -0.035    0.000  2.970  0.022 
 H63B #32   H43B #26    2.566    0.019    0.130   -0.112    0.000  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


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

 New Subject Molecule:
                                                                       9832115511

 
 
 New Structure Name/Conformational Index: COVXIU

 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>  # 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    N7 #7        40    S8 #8        18
 O9 #9        32    O10 #10      32    N11 #11      43    C12 #12      37
 N13 #13      38    C14 #14      37    C15 #15      37    C16 #16      37
 N17 #17      38    C18 #18       1    C19 #19       1    H2 #20        5
 H3 #21        5    H5 #22        5    H6 #23        5    H71 #24      28
 H72 #25      28    H11 #26      28    H15 #27       5    H181 #28      5
 H182 #29      5    H183 #30      5    H191 #31      5    H192 #32      5
 H193 #33      5
 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     N7 #7       NC=C   S8 #8       SO2N
 O9 #9       O2S    O10 #10     O2S    N11 #11     NSO2   C12 #12     CB  
 N13 #13     NPYD   C14 #14     CB     C15 #15     CB     C16 #16     CB  
 N17 #17     NPYD   C18 #18     CR     C19 #19     CR     H2 #20      HC  
 H3 #21      HC     H5 #22      HC     H6 #23      HC     H71 #24     HNCC
 H72 #25     HNCC   H11 #26     HNSO   H15 #27     HC     H181 #28    HC  
 H182 #29    HC     H183 #30    HC     H191 #31    HC     H192 #32    HC  
 H193 #33    HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 C1 #1      0.100    C2 #2     -0.150    C3 #3     -0.150    C4 #4     -0.009
 C5 #5     -0.150    C6 #6     -0.150    N7 #7     -0.900    S8 #8      1.447
 O9 #9     -0.650    O10 #10   -0.650    N11 #11   -0.757    C12 #12    0.819
 N13 #13   -0.620    C14 #14    0.167    C15 #15   -0.150    C16 #16    0.167
 N17 #17   -0.620    C18 #18    0.143    C19 #19    0.143    H2 #20     0.150
 H3 #21     0.150    H5 #22     0.150    H6 #23     0.150    H71 #24    0.400
 H72 #25    0.400    H11 #26    0.420    H15 #27    0.150    H181 #28   0.000
 H182 #29   0.000    H183 #30   0.000    H191 #31   0.000    H192 #32   0.000
 H193 #33   0.000
 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    N7 #7      0.000    S8 #8      0.000
 O9 #9      0.000    O10 #10    0.000    N11 #11    0.000    C12 #12    0.000
 N13 #13    0.000    C14 #14    0.000    C15 #15    0.000    C16 #16    0.000
 N17 #17    0.000    C18 #18    0.000    C19 #19    0.000    H2 #20     0.000
 H3 #21     0.000    H5 #22     0.000    H6 #23     0.000    H71 #24    0.000
 H72 #25    0.000    H11 #26    0.000    H15 #27    0.000    H181 #28   0.000
 H182 #29   0.000    H183 #30   0.000    H191 #31   0.000    H192 #32   0.000
 H193 #33   0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)   -136.04527
 
 Bond Stretching          2.99945
 Angle Bending            5.95472
 Out-of-Plane Bending     1.01524
 Stretch-Bend            -0.16249
 Bond Torsion
     Rotatable Bonds      7.38562
     Ring Bonds           0.93237
     Total Torsion        8.31799
 Nonbonded
     vdW Repulsion       68.20733
     vdW Attraction     -35.58665
     Net vdW             32.62068
 Electrostatic         -186.79086
 
     RMS gradient =  2.51E-02 Kcal/A
 OPTIMOL>  # anal
 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     0.236     5.573
 C1 #1      C6 #6         37   37     0      1.399    1.374    0.025     0.239     5.573
 C1 #1      N7 #7         37   40     0      1.400    1.398    0.002     0.002     6.168
 C2 #2      C3 #3         37   37     0      1.397    1.374    0.023     0.210     5.573
 C2 #2      H2 #20        37    5     0      1.087    1.084    0.003     0.003     5.306
 C3 #3      C4 #4         37   37     0      1.395    1.374    0.021     0.177     5.573
 C3 #3      H3 #21        37    5     0      1.087    1.084    0.003     0.004     5.306
 C4 #4      C5 #5         37   37     0      1.396    1.374    0.022     0.194     5.573
 C4 #4      S8 #8         37   18     0      1.776    1.770    0.006     0.008     3.281
 C5 #5      C6 #6         37   37     0      1.397    1.374    0.023     0.209     5.573
 C5 #5      H5 #22        37    5     0      1.087    1.084    0.003     0.004     5.306
 C6 #6      H6 #23        37    5     0      1.087    1.084    0.003     0.003     5.306
 N7 #7      H71 #24       40   28     0      1.015    1.018   -0.003     0.003     6.576
 N7 #7      H72 #25       40   28     0      1.015    1.018   -0.003     0.004     6.576
 S8 #8      O9 #9         18   32     0      1.451    1.450    0.001     0.000    10.748
 S8 #8      O10 #10       18   32     0      1.448    1.450   -0.002     0.003    10.748
 S8 #8      N11 #11       18   43     0      1.659    1.710   -0.051     0.672     3.301
 N11 #11    C12 #12       43   37     0      1.389    1.428   -0.039     0.572     4.764
 N11 #11    H11 #26       43   28     0      1.012    1.028   -0.016     0.112     6.265
 C12 #12    N13 #13       37   38     0      1.336    1.333    0.003     0.003     5.737
 C12 #12    N17 #17       37   38     0      1.332    1.333   -0.001     0.000     5.737
 N13 #13    C14 #14       38   37     0      1.348    1.333    0.015     0.089     5.737
 C14 #14    C15 #15       37   37     0      1.383    1.374    0.009     0.032     5.573
 C14 #14    C18 #18       37    1     0      1.499    1.486    0.013     0.060     4.957
 C15 #15    C16 #16       37   37     0      1.382    1.374    0.008     0.028     5.573
 C15 #15    H15 #27       37    5     0      1.083    1.084   -0.001     0.000     5.306
 C16 #16    N17 #17       37   38     0      1.346    1.333    0.013     0.071     5.737
 C16 #16    C19 #19       37    1     0      1.499    1.486    0.013     0.055     4.957
 C18 #18    H181 #28       1    5     0      1.095    1.093    0.002     0.001     4.766
 C18 #18    H182 #29       1    5     0      1.094    1.093    0.001     0.001     4.766
 C18 #18    H183 #30       1    5     0      1.094    1.093    0.001     0.001     4.766
 C19 #19    H191 #31       1    5     0      1.094    1.093    0.001     0.001     4.766
 C19 #19    H192 #32       1    5     0      1.095    1.093    0.002     0.001     4.766
 C19 #19    H193 #33       1    5     0      1.094    1.093    0.001     0.001     4.766

      TOTAL BOND STRAIN ENERGY =     2.9995


 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     118.887    119.977     -1.090      0.018      0.669
 C2   C1 #1      N7    37   37   40    0     120.150    121.633     -1.483      0.051      1.045
 C6   C1 #1      N7    37   37   40    0     120.145    121.633     -1.488      0.051      1.045
 C1   C2 #2      C3    37   37   37    0     120.782    119.977      0.805      0.009      0.669
 C1   C2 #2      H2    37   37    5    0     120.235    120.571     -0.336      0.001      0.563
 C3   C2 #2      H2    37   37    5    0     118.983    120.571     -1.588      0.031      0.563
 C2   C3 #3      C4    37   37   37    0     119.454    119.977     -0.523      0.004      0.669
 C2   C3 #3      H3    37   37    5    0     119.807    120.571     -0.764      0.007      0.563
 C4   C3 #3      H3    37   37    5    0     120.722    120.571      0.151      0.000      0.563
 C3   C4 #4      C5    37   37   37    0     120.497    119.977      0.520      0.004      0.669
 C3   C4 #4      S8    37   37   18    0     120.170    113.991      6.179      0.824      1.029
 C5   C4 #4      S8    37   37   18    0     119.320    113.991      5.329      0.617      1.029
 C4   C5 #5      C6    37   37   37    0     119.450    119.977     -0.527      0.004      0.669
 C4   C5 #5      H5    37   37    5    0     120.667    120.571      0.096      0.000      0.563
 C6   C5 #5      H5    37   37    5    0     119.879    120.571     -0.692      0.006      0.563
 C1   C6 #6      C5    37   37   37    0     120.761    119.977      0.784      0.009      0.669
 C1   C6 #6      H6    37   37    5    0     120.198    120.571     -0.373      0.002      0.563
 C5   C6 #6      H6    37   37    5    0     119.040    120.571     -1.531      0.029      0.563
 C1   N7 #7      H71   37   40   28    0     113.741    110.288      3.453      0.169      0.662
 C1   N7 #7      H72   37   40   28    0     113.764    110.288      3.476      0.171      0.662
 H71  N7 #7      H72   28   40   28    0     112.202    109.160      3.042      0.111      0.560
 C4   S8 #8      O9    37   18   32    0     106.244    105.280      0.964      0.030      1.497
 C4   S8 #8      O10   37   18   32    0     109.439    105.280      4.159      0.551      1.497
 C4   S8 #8      N11   37   18   43    0     104.058     99.200      4.858      0.708      1.416
 O9   S8 #8      O10   32   18   32    0     119.877    120.924     -1.047      0.038      1.569
 O9   S8 #8      N11   32   18   43    0     105.843    108.548     -2.705      0.256      1.569
 O10  S8 #8      N11   32   18   43    0     110.190    108.548      1.642      0.092      1.569
 S8   N11 #11    C12   18   43   37    0     117.473    112.132      5.341      0.713      1.185
 S8   N11 #11    H11   18   43   28    0     113.924    116.881     -2.957      0.123      0.628
 C12  N11 #11    H11   37   43   28    0     113.254    113.350     -0.096      0.000      0.669
 N11  C12 #12    N13   43   37   38    0     113.222    115.355     -2.133      0.118      1.165
 N11  C12 #12    N17   43   37   38    0     119.112    115.355      3.757      0.351      1.165
 N13  C12 #12    N17   38   37   38    0     126.569    128.938     -2.369      0.091      0.725
 C12  N13 #13    C14   37   38   37    0     115.851    115.406      0.445      0.005      1.085
 N13  C14 #14    C15   38   37   37    0     122.344    126.139     -3.795      0.193      0.596
 N13  C14 #14    C18   38   37    1    0     117.415    118.432     -1.017      0.023      0.992
 C15  C14 #14    C18   37   37    1    0     120.239    120.419     -0.180      0.001      0.803
 C14  C15 #15    C16   37   37   37    0     116.680    119.977     -3.297      0.163      0.669
 C14  C15 #15    H15   37   37    5    0     121.690    120.571      1.119      0.015      0.563
 C16  C15 #15    H15   37   37    5    0     121.628    120.571      1.057      0.014      0.563
 C15  C16 #16    N17   37   37   38    0     122.231    126.139     -3.908      0.205      0.596
 C15  C16 #16    C19   37   37    1    0     120.432    120.419      0.013      0.000      0.803
 N17  C16 #16    C19   38   37    1    0     117.334    118.432     -1.098      0.026      0.992
 C12  N17 #17    C16   37   38   37    0     116.134    115.406      0.728      0.013      1.085
 C14  C18 #18    H181  37    1    5    0     110.860    109.491      1.369      0.026      0.627
 C14  C18 #18    H182  37    1    5    0     110.208    109.491      0.717      0.007      0.627
 C14  C18 #18    H183  37    1    5    0     110.231    109.491      0.740      0.007      0.627
 H181 C18 #18    H182   5    1    5    0     108.153    108.836     -0.683      0.005      0.516
 H181 C18 #18    H183   5    1    5    0     108.116    108.836     -0.720      0.006      0.516
 H182 C18 #18    H183   5    1    5    0     109.212    108.836      0.376      0.002      0.516
 C16  C19 #19    H191  37    1    5    0     110.209    109.491      0.718      0.007      0.627
 C16  C19 #19    H192  37    1    5    0     110.879    109.491      1.388      0.026      0.627
 C16  C19 #19    H193  37    1    5    0     110.230    109.491      0.739      0.007      0.627
 H191 C19 #19    H192   5    1    5    0     108.139    108.836     -0.697      0.006      0.516
 H191 C19 #19    H193   5    1    5    0     109.216    108.836      0.380      0.002      0.516
 H192 C19 #19    H193   5    1    5    0     108.106    108.836     -0.730      0.006      0.516

     TOTAL ANGLE STRAIN ENERGY =     5.9547


 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     118.887     -1.090      0.025      0.028     -0.411
 C6   C1 #1      C2    37   37   37    0     118.887     -1.090      0.025      0.028     -0.411
 C2   C1 #1      N7    37   37   40    0     120.150     -1.483      0.025     -0.040      0.429
 N7   C1 #1      C2    40   37   37    0     120.150     -1.483      0.002     -0.007      0.901
 C6   C1 #1      N7    37   37   40    0     120.145     -1.488      0.025     -0.040      0.429
 N7   C1 #1      C6    40   37   37    0     120.145     -1.488      0.002     -0.007      0.901
 C1   C2 #2      C3    37   37   37    0     120.782      0.805      0.025     -0.021     -0.411
 C3   C2 #2      C1    37   37   37    0     120.782      0.805      0.023     -0.019     -0.411
 C1   C2 #2      H2    37   37    5    0     120.235     -0.336      0.025     -0.005      0.250
 H2   C2 #2      C1     5   37   37    0     120.235     -0.336      0.003     -0.001      0.279
 C3   C2 #2      H2    37   37    5    0     118.983     -1.588      0.023     -0.023      0.250
 H2   C2 #2      C3     5   37   37    0     118.983     -1.588      0.003     -0.003      0.279
 C2   C3 #3      C4    37   37   37    0     119.454     -0.523      0.023      0.013     -0.411
 C4   C3 #3      C2    37   37   37    0     119.454     -0.523      0.021      0.012     -0.411
 C2   C3 #3      H3    37   37    5    0     119.807     -0.764      0.023     -0.011      0.250
 H3   C3 #3      C2     5   37   37    0     119.807     -0.764      0.003     -0.002      0.279
 C4   C3 #3      H3    37   37    5    0     120.722      0.151      0.021      0.002      0.250
 H3   C3 #3      C4     5   37   37    0     120.722      0.151      0.003      0.000      0.279
 C3   C4 #4      C5    37   37   37    0     120.497      0.520      0.021     -0.012     -0.411
 C5   C4 #4      C3    37   37   37    0     120.497      0.520      0.022     -0.012     -0.411
 C3   C4 #4      S8    37   37   18    0     120.170      6.179      0.021      0.100      0.300
 S8   C4 #4      C3    18   37   37    0     120.170      6.179      0.006      0.044      0.500
 C5   C4 #4      S8    37   37   18    0     119.320      5.329      0.022      0.090      0.300
 S8   C4 #4      C5    18   37   37    0     119.320      5.329      0.006      0.038      0.500
 C4   C5 #5      C6    37   37   37    0     119.450     -0.527      0.022      0.012     -0.411
 C6   C5 #5      C4    37   37   37    0     119.450     -0.527      0.023      0.013     -0.411
 C4   C5 #5      H5    37   37    5    0     120.667      0.096      0.022      0.001      0.250
 H5   C5 #5      C4     5   37   37    0     120.667      0.096      0.003      0.000      0.279
 C6   C5 #5      H5    37   37    5    0     119.879     -0.692      0.023     -0.010      0.250
 H5   C5 #5      C6     5   37   37    0     119.879     -0.692      0.003     -0.001      0.279
 C1   C6 #6      C5    37   37   37    0     120.761      0.784      0.025     -0.020     -0.411
 C5   C6 #6      C1    37   37   37    0     120.761      0.784      0.023     -0.019     -0.411
 C1   C6 #6      H6    37   37    5    0     120.198     -0.373      0.025     -0.006      0.250
 H6   C6 #6      C1     5   37   37    0     120.198     -0.373      0.003     -0.001      0.279
 C5   C6 #6      H6    37   37    5    0     119.040     -1.531      0.023     -0.022      0.250
 H6   C6 #6      C5     5   37   37    0     119.040     -1.531      0.003     -0.003      0.279
 C1   N7 #7      H71   37   40   28    0     113.741      3.453      0.002      0.007      0.423
 H71  N7 #7      C1    28   40   37    0     113.741      3.453     -0.003     -0.004      0.186
 C1   N7 #7      H72   37   40   28    0     113.764      3.476      0.002      0.007      0.423
 H72  N7 #7      C1    28   40   37    0     113.764      3.476     -0.003     -0.004      0.186
 H71  N7 #7      H72   28   40   28    0     112.202      3.042     -0.003     -0.002      0.094
 H72  N7 #7      H71   28   40   28    0     112.202      3.042     -0.003     -0.002      0.094
 C4   S8 #8      O9    37   18   32    0     106.244      0.964      0.006      0.004      0.300
 O9   S8 #8      C4    32   18   37    0     106.244      0.964      0.001      0.001      0.300
 C4   S8 #8      O10   37   18   32    0     109.439      4.159      0.006      0.018      0.300
 O10  S8 #8      C4    32   18   37    0     109.439      4.159     -0.002     -0.007      0.300
 C4   S8 #8      N11   37   18   43    0     104.058      4.858      0.006      0.021      0.300
 N11  S8 #8      C4    43   18   37    0     104.058      4.858     -0.051     -0.185      0.300
 O9   S8 #8      O10   32   18   32    0     119.877     -1.047      0.001     -0.001      0.404
 O10  S8 #8      O9    32   18   32    0     119.877     -1.047     -0.002      0.002      0.404
 O9   S8 #8      N11   32   18   43    0     105.843     -2.705      0.001     -0.002      0.384
 N11  S8 #8      O9    43   18   32    0     105.843     -2.705     -0.051      0.097      0.281
 O10  S8 #8      N11   32   18   43    0     110.190      1.642     -0.002     -0.003      0.384
 N11  S8 #8      O10   43   18   32    0     110.190      1.642     -0.051     -0.059      0.281
 S8   N11 #11    C12   18   43   37    0     117.473      5.341     -0.051     -0.339      0.500
 C12  N11 #11    S8    37   43   18    0     117.473      5.341     -0.039     -0.158      0.300
 S8   N11 #11    H11   18   43   28    0     113.924     -2.957     -0.051      0.131      0.350
 H11  N11 #11    S8    28   43   18    0     113.924     -2.957     -0.016      0.006      0.050
 C12  N11 #11    H11   37   43   28    0     113.254     -0.096     -0.039      0.003      0.300
 H11  N11 #11    C12   28   43   37    0     113.254     -0.096     -0.016      0.000      0.100
 N11  C12 #12    N13   43   37   38    0     113.222     -2.133     -0.039      0.063      0.300
 N13  C12 #12    N11   38   37   43    0     113.222     -2.133      0.003     -0.005      0.300
 N11  C12 #12    N17   43   37   38    0     119.112      3.757     -0.039     -0.111      0.300
 N17  C12 #12    N11   38   37   43    0     119.112      3.757     -0.001     -0.002      0.300
 N13  C12 #12    N17   38   37   38    0     126.569     -2.369      0.003      0.009     -0.516
 N17  C12 #12    N13   38   37   38    0     126.569     -2.369     -0.001     -0.002     -0.516
 C12  N13 #13    C14   37   38   37    0     115.851      0.445      0.003     -0.001     -0.342
 C14  N13 #13    C12   37   38   37    0     115.851      0.445      0.015     -0.006     -0.342
 N13  C14 #14    C15   38   37   37    0     122.344     -3.795      0.015      0.066     -0.466
 C15  C14 #14    N13   37   37   38    0     122.344     -3.795      0.009      0.036     -0.424
 N13  C14 #14    C18   38   37    1    0     117.415     -1.017      0.015     -0.011      0.300
 C18  C14 #14    N13    1   37   38    0     117.415     -1.017      0.013     -0.010      0.300
 C15  C14 #14    C18   37   37    1    0     120.239     -0.180      0.009     -0.001      0.311
 C18  C14 #14    C15    1   37   37    0     120.239     -0.180      0.013     -0.003      0.485
 C14  C15 #15    C16   37   37   37    0     116.680     -3.297      0.009      0.031     -0.411
 C16  C15 #15    C14   37   37   37    0     116.680     -3.297      0.008      0.028     -0.411
 C14  C15 #15    H15   37   37    5    0     121.690      1.119      0.009      0.006      0.250
 H15  C15 #15    C14    5   37   37    0     121.690      1.119     -0.001     -0.001      0.279
 C16  C15 #15    H15   37   37    5    0     121.628      1.057      0.008      0.006      0.250
 H15  C15 #15    C16    5   37   37    0     121.628      1.057     -0.001     -0.001      0.279
 C15  C16 #16    N17   37   37   38    0     122.231     -3.908      0.008      0.035     -0.424
 N17  C16 #16    C15   38   37   37    0     122.231     -3.908      0.013      0.061     -0.466
 C15  C16 #16    C19   37   37    1    0     120.432      0.013      0.008      0.000      0.311
 C19  C16 #16    C15    1   37   37    0     120.432      0.013      0.013      0.000      0.485
 N17  C16 #16    C19   38   37    1    0     117.334     -1.098      0.013     -0.011      0.300
 C19  C16 #16    N17    1   37   38    0     117.334     -1.098      0.013     -0.010      0.300
 C12  N17 #17    C16   37   38   37    0     116.134      0.728     -0.001      0.000     -0.342
 C16  N17 #17    C12   37   38   37    0     116.134      0.728      0.013     -0.008     -0.342
 C14  C18 #18    H181  37    1    5    0     110.860      1.369      0.013      0.013      0.287
 H181 C18 #18    C14    5    1   37    0     110.860      1.369      0.002      0.000      0.074
 C14  C18 #18    H182  37    1    5    0     110.208      0.717      0.013      0.007      0.287
 H182 C18 #18    C14    5    1   37    0     110.208      0.717      0.001      0.000      0.074
 C14  C18 #18    H183  37    1    5    0     110.231      0.740      0.013      0.007      0.287
 H183 C18 #18    C14    5    1   37    0     110.231      0.740      0.001      0.000      0.074
 H181 C18 #18    H182   5    1    5    0     108.153     -0.683      0.002      0.000      0.115
 H182 C18 #18    H181   5    1    5    0     108.153     -0.683      0.001      0.000      0.115
 H181 C18 #18    H183   5    1    5    0     108.116     -0.720      0.002      0.000      0.115
 H183 C18 #18    H181   5    1    5    0     108.116     -0.720      0.001      0.000      0.115
 H182 C18 #18    H183   5    1    5    0     109.212      0.376      0.001      0.000      0.115
 H183 C18 #18    H182   5    1    5    0     109.212      0.376      0.001      0.000      0.115
 C16  C19 #19    H191  37    1    5    0     110.209      0.718      0.013      0.007      0.287
 H191 C19 #19    C16    5    1   37    0     110.209      0.718      0.001      0.000      0.074
 C16  C19 #19    H192  37    1    5    0     110.879      1.388      0.013      0.013      0.287
 H192 C19 #19    C16    5    1   37    0     110.879      1.388      0.002      0.000      0.074
 C16  C19 #19    H193  37    1    5    0     110.230      0.739      0.013      0.007      0.287
 H193 C19 #19    C16    5    1   37    0     110.230      0.739      0.001      0.000      0.074
 H191 C19 #19    H192   5    1    5    0     108.139     -0.697      0.001      0.000      0.115
 H192 C19 #19    H191   5    1    5    0     108.139     -0.697      0.002      0.000      0.115
 H191 C19 #19    H193   5    1    5    0     109.216      0.380      0.001      0.000      0.115
 H193 C19 #19    H191   5    1    5    0     109.216      0.380      0.001      0.000      0.115
 H192 C19 #19    H193   5    1    5    0     108.106     -0.730      0.002      0.000      0.115
 H193 C19 #19    H192   5    1    5    0     108.106     -0.730      0.001      0.000      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.1625


 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   N7 #7         37 37 37 40        -8.927       0.080      0.046
 C2   C1   N7   C6 #6         37 37 40 37         9.040       0.082      0.046
 C6   C1   N7   C2 #2         37 37 40 37        -9.039       0.082      0.046
 C1   C2   C3   H2 #20        37 37 37  5        -0.114       0.000      0.015
 C1   C2   H2   C3 #3         37 37  5 37         0.113       0.000      0.015
 C3   C2   H2   C1 #1         37 37  5 37        -0.112       0.000      0.015
 C2   C3   C4   H3 #21        37 37 37  5         1.305       0.001      0.015
 C2   C3   H3   C4 #4         37 37  5 37        -1.309       0.001      0.015
 C4   C3   H3   C2 #2         37 37  5 37         1.321       0.001      0.015
 C3   C4   C5   S8 #8         37 37 37 18        -1.131       0.001      0.035
 C3   C4   S8   C5 #5         37 37 18 37         1.127       0.001      0.035
 C5   C4   S8   C3 #3         37 37 18 37        -1.118       0.001      0.035
 C4   C5   C6   H5 #22        37 37 37  5         0.599       0.000      0.015
 C4   C5   H5   C6 #6         37 37  5 37        -0.606       0.000      0.015
 C6   C5   H5   C4 #4         37 37  5 37         0.601       0.000      0.015
 C1   C6   C5   H6 #23        37 37 37  5         0.270       0.000      0.015
 C1   C6   H6   C5 #5         37 37  5 37        -0.268       0.000      0.015
 C5   C6   H6   C1 #1         37 37  5 37         0.265       0.000      0.015
 C1   N7   H71  H72 #25       37 40 28 28       -44.397       0.173      0.004
 C1   N7   H72  H71 #24       37 40 28 28        44.407       0.173      0.004
 H71  N7   H72  C1 #1         28 40 28 37       -43.765       0.168      0.004
 S8   N11  C12  H11 #26       18 43 37 28        39.547       0.000      0.000
 S8   N11  H11  C12 #12       18 43 28 37       -38.171       0.000      0.000
 C12  N11  H11  S8 #8         37 43 28 18        37.942       0.000      0.000
 N11  C12  N13  N17 #17       43 37 38 38         9.761       0.073      0.035
 N11  C12  N17  N13 #13       43 37 38 38       -10.272       0.081      0.035
 N13  C12  N17  N11 #11       38 37 38 43        11.185       0.096      0.035
 N13  C14  C15  C18 #18       38 37 37  1        -0.434       0.000      0.035
 N13  C14  C18  C15 #15       38 37  1 37         0.413       0.000      0.035
 C15  C14  C18  N13 #13       37 37  1 38        -0.424       0.000      0.035
 C14  C15  C16  H15 #27       37 37 37  5        -0.494       0.000      0.015
 C14  C15  H15  C16 #16       37 37  5 37         0.519       0.000      0.015
 C16  C15  H15  C14 #14       37 37  5 37        -0.518       0.000      0.015
 C15  C16  N17  C19 #19       37 37 38  1        -0.511       0.000      0.035
 C15  C16  C19  N17 #17       37 37  1 38         0.501       0.000      0.035
 N17  C16  C19  C15 #15       38 37  1 37        -0.487       0.000      0.035

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     1.0152


 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      -2.546     0.014   0.000   7.000   0.000
 C1   C2 #2      C3 #3      H3       37  37  37   5     0     178.958     0.002   0.000   7.000   0.000
 C1   C6 #6      C5 #5      C4       37  37  37  37     0       2.479     0.013   0.000   7.000   0.000
 C1   C6 #6      C5 #5      H5       37  37  37   5     0    -178.212     0.007   0.000   7.000   0.000
 C2   C1 #1      C6 #6      C5       37  37  37  37     0      -4.699     0.047   0.000   7.000   0.000
 C2   C1 #1      C6 #6      H6       37  37  37   5     0     175.613     0.041   0.000   7.000   0.000
 C2   C1 #1      N7 #7      H71      37  37  40  28     0      30.238     2.989   0.715   2.628   3.355
 C2   C1 #1      N7 #7      H72      37  37  40  28     0     160.381     1.127   0.715   2.628   3.355
 C2   C3 #3      C4 #4      C5       37  37  37  37     0       0.251     0.000   0.000   7.000   0.000
 C2   C3 #3      C4 #4      S8       37  37  37  18     0     178.942     0.002   0.000   7.000   0.000
 C3   C2 #2      C1 #1      C6       37  37  37  37     0       4.733     0.048   0.000   7.000   0.000
 C3   C2 #2      C1 #1      N7       37  37  37  40     0     174.396     0.067   0.000   7.000   0.000
 C3   C4 #4      C5 #5      C6       37  37  37  37     0      -0.218     0.000   0.000   7.000   0.000
 C3   C4 #4      C5 #5      H5       37  37  37   5     0    -179.522     0.000   0.000   7.000   0.000
 C3   C4 #4      S8 #8      O9       37  37  18  32     0    -136.764    -0.976  -0.173  -0.965  -0.610
 C3   C4 #4      S8 #8      O10      37  37  18  32     0      -5.992    -0.778  -0.173  -0.965  -0.610
 C3   C4 #4      S8 #8      N11      37  37  18  43     0     111.761    -1.784   0.228  -1.741  -0.371
 C4   C3 #3      C2 #2      H2       37  37  37   5     0     177.585     0.012   0.000   7.000   0.000
 C4   C5 #5      C6 #6      H6       37  37  37   5     0    -177.830     0.010   0.000   7.000   0.000
 C4   S8 #8      N11 #11    C12      37  18  43  37     0     -81.267    -0.794  -1.519  -0.328   1.437
 C4   S8 #8      N11 #11    H11      37  18  43  28     0     142.885    -2.214  -2.014  -1.646  -2.068
 C5   C4 #4      C3 #3      H3       37  37  37   5     0     178.733     0.003   0.000   7.000   0.000
 C5   C4 #4      S8 #8      O9       37  37  18  32     0      41.943    -0.708  -0.173  -0.965  -0.610
 C5   C4 #4      S8 #8      O10      37  37  18  32     0     172.715    -0.038  -0.173  -0.965  -0.610
 C5   C4 #4      S8 #8      N11      37  37  18  43     0     -69.532    -1.397   0.228  -1.741  -0.371
 C5   C6 #6      C1 #1      N7       37  37  37  40     0    -174.362     0.068   0.000   7.000   0.000
 C6   C1 #1      C2 #2      H2       37  37  37   5     0    -175.398     0.045   0.000   7.000   0.000
 C6   C1 #1      N7 #7      H71      37  37  40  28     0    -160.230     1.143   0.715   2.628   3.355
 C6   C1 #1      N7 #7      H72      37  37  40  28     0     -30.087     2.997   0.715   2.628   3.355
 C6   C5 #5      C4 #4      S8       37  37  37  18     0    -178.921     0.002   0.000   7.000   0.000
 N7   C1 #1      C2 #2      H2       40  37  37   5     0      -5.736     0.070   0.000   7.000   0.000
 N7   C1 #1      C6 #6      H6       40  37  37   5     0       5.950     0.075   0.000   7.000   0.000
 S8   C4 #4      C3 #3      H3       18  37  37   5     0      -2.575     0.014   0.000   7.000   0.000
 S8   C4 #4      C5 #5      H5       18  37  37   5     0       1.775     0.007   0.000   7.000   0.000
 S8   N11 #11    C12 #12    N13      18  43  37  38     0    -144.893     1.799   0.000   2.000   1.800
 S8   N11 #11    C12 #12    N17      18  43  37  38     0      46.296     1.267   0.000   2.000   1.800
 O9   S8 #8      N11 #11    C12      32  18  43  37     0     166.967     0.229   0.812   1.513   1.266
 O9   S8 #8      N11 #11    H11      32  18  43  28     0      31.118     0.581   0.528   0.342   0.000
 O10  S8 #8      N11 #11    C12      32  18  43  37     0      35.966     1.695   0.812   1.513   1.266
 O10  S8 #8      N11 #11    H11      32  18  43  28     0     -99.882     0.551   0.528   0.342   0.000
 N11  C12 #12    N13 #13    C14      43  37  38  37     0    -173.001     0.104   0.000   7.000   0.000
 N11  C12 #12    N17 #17    C16      43  37  38  37     0     172.333     0.125   0.000   7.000   0.000
 C12  N13 #13    C14 #14    C15      37  38  37  37     0       2.152     0.010   0.000   7.000   0.000
 C12  N13 #13    C14 #14    C18      37  38  37   1     0    -178.337     0.006   0.000   7.000   0.000
 C12  N17 #17    C16 #16    C15      37  38  37  37     0      -2.087     0.009   0.000   7.000   0.000
 C12  N17 #17    C16 #16    C19      37  38  37   1     0     178.488     0.005   0.000   7.000   0.000
 N13  C12 #12    N11 #11    H11      38  37  43  28     0      -8.762     1.753   0.000   2.000   1.800
 N13  C12 #12    N17 #17    C16      38  37  38  37     0       5.162     0.057   0.000   7.000   0.000
 N13  C14 #14    C15 #15    C16      38  37  37  37     0       0.369     0.000   0.000   7.000   0.000
 N13  C14 #14    C15 #15    H15      38  37  37   5     0     179.788     0.000   0.000   7.000   0.000
 N13  C14 #14    C18 #18    H181     38  37   1   5     0       1.088     0.200   0.000   0.000   0.200
 N13  C14 #14    C18 #18    H182     38  37   1   5     0    -118.617     0.200   0.000   0.000   0.200
 N13  C14 #14    C18 #18    H183     38  37   1   5     0     120.762     0.200   0.000   0.000   0.200
 C14  N13 #13    C12 #12    N17      37  38  37  38     0      -5.187     0.057   0.000   7.000   0.000
 C14  C15 #15    C16 #16    N17      37  37  37  38     0      -0.409     0.000   0.000   7.000   0.000
 C14  C15 #15    C16 #16    C19      37  37  37   1     0     178.999     0.002   0.000   7.000   0.000
 C15  C14 #14    C18 #18    H181     37  37   1   5     0    -179.390     0.000   0.000  -0.420   0.391
 C15  C14 #14    C18 #18    H182     37  37   1   5     0      60.905    -0.320   0.000  -0.420   0.391
 C15  C14 #14    C18 #18    H183     37  37   1   5     0     -59.716    -0.313   0.000  -0.420   0.391
 C15  C16 #16    C19 #19    H191     37  37   1   5     0     -60.933    -0.321   0.000  -0.420   0.391
 C15  C16 #16    C19 #19    H192     37  37   1   5     0     179.367     0.000   0.000  -0.420   0.391
 C15  C16 #16    C19 #19    H193     37  37   1   5     0      59.693    -0.313   0.000  -0.420   0.391
 C16  C15 #15    C14 #14    C18      37  37  37   1     0    -179.129     0.002   0.000   7.000   0.000
 N17  C12 #12    N11 #11    H11      38  37  43  28     0    -177.573     0.011   0.000   2.000   1.800
 N17  C16 #16    C15 #15    H15      38  37  37   5     0    -179.828     0.000   0.000   7.000   0.000
 N17  C16 #16    C19 #19    H191     38  37   1   5     0     118.503     0.200   0.000   0.000   0.200
 N17  C16 #16    C19 #19    H192     38  37   1   5     0      -1.198     0.200   0.000   0.000   0.200
 N17  C16 #16    C19 #19    H193     38  37   1   5     0    -120.871     0.200   0.000   0.000   0.200
 C18  C14 #14    C15 #15    H15       1  37  37   5     0       0.290     0.000   0.000   7.000   0.000
 C19  C16 #16    C15 #15    H15       1  37  37   5     0      -0.421     0.000   0.000   7.000   0.000
 H2   C2 #2      C3 #3      H3        5  37  37   5     0      -0.912     0.002   0.000   7.000   0.000
 H5   C5 #5      C6 #6      H6        5  37  37   5     0       1.479     0.005   0.000   7.000   0.000

   TOTAL TORSION STRAIN ENERGY =     8.3180


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

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
  -146.785    32.621    68.207   -35.587  -186.791     7.386

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C4 #4      C1 #1       2.800    3.888    5.718   -1.830   -0.079  4.193  0.068 
 C5 #5      C2 #2       2.791    4.007    5.873   -1.866    1.972  4.193  0.068 
 C6 #6      C3 #3       2.792    4.002    5.866   -1.865    1.972  4.193  0.068 
 N7 #7      C3 #3       3.706   -0.035    0.209   -0.244    8.951  4.055  0.068 
 N7 #7      C4 #4       4.195   -0.065    0.044   -0.109    0.634  4.055  0.068 
 N7 #7      C5 #5       3.706   -0.035    0.210   -0.244    8.951  4.055  0.068 
 S8 #8      C1 #1       4.575   -0.098    0.032   -0.130   10.389  4.100  0.133 
 S8 #8      C2 #2       4.053   -0.133    0.155   -0.288  -13.176  4.100  0.133 
 S8 #8      C6 #6       4.045   -0.133    0.158   -0.291  -13.199  4.100  0.133 
 O9 #9      C3 #3       3.762   -0.057    0.121   -0.178    6.370  3.955  0.064 
 O9 #9      C5 #5       3.018    0.793    1.534   -0.742    7.914  3.955  0.064 
 O9 #9      C6 #6       4.362   -0.050    0.018   -0.068    7.338  3.955  0.064 
 O10 #10    C2 #2       4.361   -0.050    0.018   -0.068    7.340  3.955  0.064 
 O10 #10    C3 #3       2.966    1.003    1.832   -0.829    8.051  3.955  0.064 
 O10 #10    C5 #5       3.911   -0.064    0.074   -0.138    6.130  3.955  0.064 
 N11 #11    C3 #3       3.712   -0.036    0.205   -0.241    7.517  4.055  0.068 
 N11 #11    C5 #5       3.301    0.294    0.810   -0.516    8.439  4.055  0.068 
 N11 #11    C6 #6       4.574   -0.047    0.014   -0.062    8.154  4.055  0.068 
 C12 #12    C3 #3       3.947   -0.056    0.146   -0.201  -10.207  4.193  0.068 
 C12 #12    C4 #4       3.362    0.388    0.957   -0.569   -0.538  4.193  0.068 
 C12 #12    C5 #5       4.127   -0.067    0.083   -0.150   -9.765  4.193  0.068 
 C12 #12    O9 #9       3.753   -0.056    0.125   -0.181  -34.862  3.955  0.064 
 C12 #12    O10 #10     2.914    1.257    2.185   -0.928  -44.726  3.955  0.064 
 N13 #13    S8 #8       3.717   -0.126    0.231   -0.357  -59.306  3.876  0.136 
 N13 #13    O10 #10     3.937   -0.064    0.031   -0.095   33.563  3.680  0.074 
 C14 #14    S8 #8       4.835   -0.075    0.015   -0.090   16.377  4.100  0.133 
 C14 #14    N11 #11     3.504    0.059    0.410   -0.351   -8.832  4.055  0.068 
 C15 #15    N11 #11     4.051   -0.068    0.069   -0.137    9.195  4.055  0.068 
 C15 #15    C12 #12     2.671    6.032    8.499   -2.467  -11.245  4.193  0.068 
 C16 #16    C3 #3       4.280   -0.066    0.052   -0.119   -1.915  4.193  0.068 
 C16 #16    C4 #4       4.388   -0.063    0.038   -0.101   -0.112  4.193  0.068 
 C16 #16    S8 #8       4.316   -0.122    0.069   -0.191   18.325  4.100  0.133 
 C16 #16    O10 #10     4.193   -0.057    0.030   -0.088   -8.470  3.955  0.064 
 C16 #16    N11 #11     3.550    0.029    0.351   -0.323   -8.719  4.055  0.068 
 C16 #16    N13 #13     2.727    3.019    4.556   -1.537   -9.260  3.995  0.065 
 N17 #17    C2 #2       4.214   -0.059    0.033   -0.092    7.243  3.995  0.065 
 N17 #17    C3 #3       3.261    0.269    0.758   -0.489    9.328  3.995  0.065 
 N17 #17    C4 #4       3.128    0.553    1.192   -0.639    0.583  3.995  0.065 
 N17 #17    C5 #5       4.009   -0.065    0.063   -0.128    7.609  3.995  0.065 
 N17 #17    S8 #8       3.001    1.358    2.784   -1.426  -73.225  3.876  0.136 
 N17 #17    O10 #10     3.089    0.163    0.623   -0.460   42.635  3.680  0.074 
 N17 #17    C14 #14     2.723    3.058    4.608   -1.550   -9.271  3.995  0.065 
 C18 #18    C12 #12     3.644   -0.008    0.267   -0.275    7.923  4.075  0.067 
 C18 #18    C16 #16     3.743   -0.039    0.193   -0.231    1.569  4.075  0.067 
 C18 #18    N17 #17     4.222   -0.054    0.020   -0.074   -6.916  3.843  0.069 
 C19 #19    C3 #3       4.361   -0.058    0.028   -0.085   -1.620  4.075  0.067 
 C19 #19    C12 #12     3.641   -0.007    0.270   -0.277    7.930  4.075  0.067 
 C19 #19    N13 #13     4.225   -0.054    0.020   -0.074   -6.912  3.843  0.069 
 C19 #19    C14 #14     3.744   -0.039    0.192   -0.231    1.568  4.075  0.067 
 H2 #20     C4 #4       3.391   -0.003    0.099   -0.102   -0.098  3.793  0.025 
 H2 #20     C5 #5       3.878   -0.024    0.019   -0.043   -1.902  3.793  0.025 
 H2 #20     C6 #6       3.399   -0.004    0.096   -0.101   -1.625  3.793  0.025 
 H2 #20     N7 #7       2.665    0.479    0.868   -0.389  -12.383  3.563  0.030 
 H3 #21     C1 #1       3.412   -0.006    0.092   -0.098    1.079  3.793  0.025 
 H3 #21     C5 #5       3.412   -0.006    0.092   -0.098   -1.618  3.793  0.025 
 H3 #21     C6 #6       3.879   -0.024    0.018   -0.042   -1.902  3.793  0.025 
 H3 #21     S8 #8       2.907    0.338    0.807   -0.470   18.284  3.643  0.054 
 H3 #21     O10 #10     2.565    0.436    0.838   -0.402  -12.381  3.368  0.034 
 H3 #21     C12 #12     3.908   -0.024    0.017   -0.040   10.306  3.793  0.025 
 H3 #21     C16 #16     4.020   -0.022    0.012   -0.034    2.038  3.793  0.025 
 H3 #21     N17 #17     3.144   -0.015    0.102   -0.117   -9.669  3.450  0.032 
 H3 #21     H2 #20      2.465    0.063    0.208   -0.145    2.228  2.970  0.022 
 H5 #22     C1 #1       3.413   -0.006    0.092   -0.098    1.079  3.793  0.025 
 H5 #22     C2 #2       3.878   -0.024    0.018   -0.042   -1.902  3.793  0.025 
 H5 #22     C3 #3       3.412   -0.006    0.092   -0.098   -1.619  3.793  0.025 
 H5 #22     S8 #8       2.887    0.379    0.870   -0.491   18.408  3.643  0.054 
 H5 #22     O9 #9       2.752    0.138    0.394   -0.256  -11.555  3.368  0.034 
 H5 #22     N11 #11     3.180   -0.002    0.122   -0.125  -11.673  3.563  0.030 
 H6 #23     C2 #2       3.398   -0.004    0.096   -0.101   -1.625  3.793  0.025 
 H6 #23     C3 #3       3.878   -0.024    0.018   -0.042   -1.902  3.793  0.025 
 H6 #23     C4 #4       3.393   -0.003    0.098   -0.102   -0.098  3.793  0.025 
 H6 #23     N7 #7       2.665    0.480    0.870   -0.390  -12.384  3.563  0.030 
 H6 #23     H5 #22      2.467    0.061    0.206   -0.144    2.227  2.970  0.022 
 H71 #24    C2 #2       2.587    0.408    0.778   -0.370   -5.667  3.403  0.031 
 H71 #24    C6 #6       3.279   -0.030    0.050   -0.080   -4.489  3.403  0.031 
 H71 #24    H2 #20      2.424    0.015    0.121   -0.106    8.055  2.792  0.021 
 H72 #25    C2 #2       3.279   -0.030    0.050   -0.080   -4.489  3.403  0.031 
 H72 #25    C6 #6       2.587    0.408    0.779   -0.370   -5.668  3.403  0.031 
 H72 #25    H6 #23      2.422    0.015    0.122   -0.107    8.060  2.792  0.021 
 H11 #26    C4 #4       3.553   -0.029    0.018   -0.047   -0.261  3.403  0.031 
 H11 #26    O9 #9       2.583   -0.018    0.012   -0.030  -25.818  2.494  0.019 
 H11 #26    N13 #13     2.340   -0.011    0.050   -0.061  -27.136  2.540  0.018 
 H11 #26    C14 #14     3.684   -0.026    0.011   -0.037    6.219  3.403  0.031 
 H15 #27    C12 #12     3.754   -0.025    0.028   -0.053   10.725  3.793  0.025 
 H15 #27    N13 #13     3.375   -0.032    0.042   -0.074   -6.763  3.450  0.032 
 H15 #27    N17 #17     3.372   -0.031    0.043   -0.074   -6.769  3.450  0.032 
 H15 #27    C18 #18     2.733    0.371    0.705   -0.334    1.927  3.599  0.028 
 H15 #27    C19 #19     2.735    0.367    0.700   -0.333    1.925  3.599  0.028 
 H181 #28   C12 #12     3.847   -0.024    0.020   -0.045    0.000  3.793  0.025 
 H181 #28   N13 #13     2.516    0.708    1.201   -0.493    0.000  3.450  0.032 
 H181 #28   C15 #15     3.406   -0.005    0.094   -0.099    0.000  3.793  0.025 
 H182 #29   N13 #13     3.147   -0.015    0.101   -0.116    0.000  3.450  0.032 
 H182 #29   C15 #15     2.813    0.443    0.783   -0.340    0.000  3.793  0.025 
 H182 #29   H15 #27     2.793   -0.018    0.047   -0.064    0.000  2.970  0.022 
 H183 #30   N13 #13     3.160   -0.017    0.096   -0.113    0.000  3.450  0.032 
 H183 #30   C15 #15     2.805    0.458    0.804   -0.346    0.000  3.793  0.025 
 H183 #30   H15 #27     2.776   -0.017    0.051   -0.067    0.000  2.970  0.022 
 H191 #31   C15 #15     2.815    0.438    0.776   -0.338    0.000  3.793  0.025 
 H191 #31   N17 #17     3.143   -0.015    0.102   -0.117    0.000  3.450  0.032 
 H191 #31   H15 #27     2.797   -0.018    0.046   -0.064    0.000  2.970  0.022 
 H192 #32   C2 #2       3.787   -0.025    0.025   -0.050    0.000  3.793  0.025 
 H192 #32   C3 #3       3.508   -0.016    0.066   -0.082    0.000  3.793  0.025 
 H192 #32   C12 #12     3.841   -0.024    0.021   -0.045    0.000  3.793  0.025 
 H192 #32   C15 #15     3.407   -0.005    0.094   -0.099    0.000  3.793  0.025 
 H192 #32   N17 #17     2.513    0.717    1.213   -0.496    0.000  3.450  0.032 
 H193 #33   C15 #15     2.807    0.453    0.798   -0.344    0.000  3.793  0.025 
 H193 #33   N17 #17     3.158   -0.017    0.097   -0.114    0.000  3.450  0.032 
 H193 #33   H15 #27     2.778   -0.017    0.050   -0.067    0.000  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


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

 New Subject Molecule:
                                                                       9832115511

 
 
 New Structure Name/Conformational Index: COWTIR

 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>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 P1 #1        25    O1 #2         6    O2 #3        32    O3 #4        32
 O12 #5        6    N1 #6        34    C1 #7         1    C2 #8         1
 C3 #9         1    C4 #10        1    C11 #11      37    C12 #12      37
 C13 #13      37    C14 #14      37    C15 #15      37    C16 #16      37
 H1 #17       24    H2 #18        5    H3 #19       36    H4 #20       36
 H5 #21        5    H6 #22        5    H7 #23        5    H8 #24        5
 H9 #25        5    H10 #26       5    H11 #27       5    H12 #28      29
 H13 #29       5    H14 #30       5    H15 #31       5    H16 #32       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 P1 #1       PO3    O1 #2       OPO2   O2 #3       O2P    O3 #4       O2P 
 O12 #5      OC=C   N1 #6       NR+    C1 #7       CR     C2 #8       CR  
 C3 #9       CR     C4 #10      CR     C11 #11     CB     C12 #12     CB  
 C13 #13     CB     C14 #14     CB     C15 #15     CB     C16 #16     CB  
 H1 #17      HOP    H2 #18      HC     H3 #19      HNR+   H4 #20      HNR+
 H5 #21      HC     H6 #22      HC     H7 #23      HC     H8 #24      HC  
 H9 #25      HC     H10 #26     HC     H11 #27     HC     H12 #28     HOCC
 H13 #29     HC     H14 #30     HC     H15 #31     HC     H16 #32     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 P1 #1      1.171    O1 #2     -0.771    O2 #3     -0.950    O3 #4     -0.950
 O12 #5    -0.532    N1 #6     -0.906    C1 #7      0.646    C2 #8      0.503
 C3 #9      0.000    C4 #10     0.000    C11 #11   -0.143    C12 #12    0.083
 C13 #13   -0.150    C14 #14   -0.150    C15 #15   -0.150    C16 #16   -0.150
 H1 #17     0.500    H2 #18     0.000    H3 #19     0.450    H4 #20     0.450
 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    H12 #28    0.450
 H13 #29    0.150    H14 #30    0.150    H15 #31    0.150    H16 #32    0.150
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 P1 #1      0.000    O1 #2      0.000    O2 #3     -0.500    O3 #4     -0.500
 O12 #5     0.000    N1 #6      1.000    C1 #7      0.000    C2 #8      0.000
 C3 #9      0.000    C4 #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
 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    H12 #28    0.000
 H13 #29    0.000    H14 #30    0.000    H15 #31    0.000    H16 #32    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)    -71.22739
 
 Bond Stretching          5.46781
 Angle Bending           14.22757
 Out-of-Plane Bending     0.00540
 Stretch-Bend            -2.80421
 Bond Torsion
     Rotatable Bonds     -8.91641
     Ring Bonds           0.10725
     Total Torsion       -8.80916
 Nonbonded
     vdW Repulsion       59.85680
     vdW Attraction     -34.15563
     Net vdW             25.70117
 Electrostatic         -105.01597
 
     RMS gradient =  1.97E-02 Kcal/A
 OPTIMOL>  # anal
 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      O1 #2         25    6     0      1.621    1.630   -0.009     0.028     5.243
 P1 #1      O2 #3         25   32     0      1.493    1.510   -0.017     0.183     8.296
 P1 #1      O3 #4         25   32     0      1.513    1.510    0.003     0.005     8.296
 P1 #1      C1 #7         25    1     0      1.929    1.810    0.119     2.411     2.980
 O1 #2      H1 #17         6   24     0      0.982    0.981    0.001     0.000     7.403
 O12 #5     C12 #12        6   37     0      1.367    1.376   -0.009     0.030     5.614
 O12 #5     H12 #28        6   29     0      0.994    0.973    0.021     0.232     7.839
 N1 #6      C1 #7         34    1     0      1.538    1.480    0.058     0.839     3.844
 N1 #6      C2 #8         34    1     0      1.470    1.480   -0.010     0.027     3.844
 N1 #6      H3 #19        34   36     0      1.031    1.028    0.003     0.004     6.163
 N1 #6      H4 #20        34   36     0      1.053    1.028    0.025     0.264     6.163
 C1 #7      C11 #11        1   37     0      1.506    1.486    0.020     0.140     4.957
 C1 #7      H2 #18         1    5     0      1.095    1.093    0.002     0.001     4.766
 C2 #8      C3 #9          1    1     0      1.524    1.508    0.016     0.078     4.258
 C2 #8      C4 #10         1    1     0      1.523    1.508    0.015     0.071     4.258
 C2 #8      H5 #21         1    5     0      1.095    1.093    0.002     0.002     4.766
 C3 #9      H6 #22         1    5     0      1.095    1.093    0.002     0.002     4.766
 C3 #9      H7 #23         1    5     0      1.096    1.093    0.003     0.002     4.766
 C3 #9      H8 #24         1    5     0      1.096    1.093    0.003     0.003     4.766
 C4 #10     H9 #25         1    5     0      1.095    1.093    0.002     0.002     4.766
 C4 #10     H10 #26        1    5     0      1.094    1.093    0.001     0.000     4.766
 C4 #10     H11 #27        1    5     0      1.096    1.093    0.003     0.002     4.766
 C11 #11    C12 #12       37   37     0      1.398    1.374    0.024     0.221     5.573
 C11 #11    C16 #16       37   37     0      1.402    1.374    0.028     0.288     5.573
 C12 #12    C13 #13       37   37     0      1.389    1.374    0.015     0.087     5.573
 C13 #13    C14 #14       37   37     0      1.393    1.374    0.019     0.137     5.573
 C13 #13    H13 #29       37    5     0      1.086    1.084    0.002     0.002     5.306
 C14 #14    C15 #15       37   37     0      1.395    1.374    0.021     0.176     5.573
 C14 #14    H14 #30       37    5     0      1.087    1.084    0.003     0.004     5.306
 C15 #15    C16 #16       37   37     0      1.398    1.374    0.024     0.212     5.573
 C15 #15    H15 #31       37    5     0      1.088    1.084    0.004     0.006     5.306
 C16 #16    H16 #32       37    5     0      1.089    1.084    0.005     0.009     5.306

      TOTAL BOND STRAIN ENERGY =     5.4678


 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   P1 #1      O2     6   25   32    0     108.341    109.688     -1.347      0.060      1.501
 O1   P1 #1      O3     6   25   32    0     105.056    109.688     -4.632      0.729      1.501
 O1   P1 #1      C1     6   25    1    0     102.830     98.288      4.542      0.610      1.394
 O2   P1 #1      O3    32   25   32    0     125.387    122.857      2.530      0.172      1.248
 O2   P1 #1      C1    32   25    1    0     112.159    107.891      4.268      0.459      1.186
 O3   P1 #1      C1    32   25    1    0     100.704    107.891     -7.187      1.410      1.186
 P1   O1 #2      H1    25    6   24    0     105.048    118.533    -13.485      2.648      0.607
 C12  O12 #5     H12   37    6   29    0     105.181    105.409     -0.228      0.001      0.726
 C1   N1 #6      C2     1   34    1    0     118.553    112.251      6.302      0.718      0.862
 C1   N1 #6      H3     1   34   36    0     104.497    111.206     -6.709      0.595      0.576
 C1   N1 #6      H4     1   34   36    0     100.495    111.206    -10.711      1.557      0.576
 C2   N1 #6      H3     1   34   36    0     114.170    111.206      2.964      0.109      0.576
 C2   N1 #6      H4     1   34   36    0     114.134    111.206      2.928      0.106      0.576
 H3   N1 #6      H4    36   34   36    0     102.973    107.787     -4.814      0.304      0.578
 P1   C1 #7      N1    25    1   34    0     106.436    119.271    -12.835      3.065      0.779
 P1   C1 #7      C11   25    1   37    0     116.357    113.945      2.412      0.098      0.784
 P1   C1 #7      H2    25    1    5    0     103.205    109.486     -6.281      0.440      0.487
 N1   C1 #7      C11   34    1   37    0     112.263    111.275      0.988      0.023      1.075
 N1   C1 #7      H2    34    1    5    0     106.063    106.224     -0.161      0.000      0.872
 C11  C1 #7      H2    37    1    5    0     111.641    109.491      2.150      0.063      0.627
 N1   C2 #8      C3    34    1    1    0     108.000    106.493      1.507      0.058      1.179
 N1   C2 #8      C4    34    1    1    0     109.998    106.493      3.505      0.310      1.179
 N1   C2 #8      H5    34    1    5    0     107.752    106.224      1.528      0.044      0.872
 C3   C2 #8      C4     1    1    1    0     110.942    109.608      1.334      0.033      0.851
 C3   C2 #8      H5     1    1    5    0     109.353    110.549     -1.196      0.020      0.636
 C4   C2 #8      H5     1    1    5    0     110.701    110.549      0.152      0.000      0.636
 C2   C3 #9      H6     1    1    5    0     110.660    110.549      0.111      0.000      0.636
 C2   C3 #9      H7     1    1    5    0     110.961    110.549      0.412      0.002      0.636
 C2   C3 #9      H8     1    1    5    0     111.532    110.549      0.983      0.013      0.636
 H6   C3 #9      H7     5    1    5    0     107.629    108.836     -1.207      0.017      0.516
 H6   C3 #9      H8     5    1    5    0     107.958    108.836     -0.878      0.009      0.516
 H7   C3 #9      H8     5    1    5    0     107.948    108.836     -0.888      0.009      0.516
 C2   C4 #10     H9     1    1    5    0     110.479    110.549     -0.070      0.000      0.636
 C2   C4 #10     H10    1    1    5    0     111.683    110.549      1.134      0.018      0.636
 C2   C4 #10     H11    1    1    5    0     111.513    110.549      0.964      0.013      0.636
 H9   C4 #10     H10    5    1    5    0     107.268    108.836     -1.568      0.028      0.516
 H9   C4 #10     H11    5    1    5    0     107.783    108.836     -1.053      0.013      0.516
 H10  C4 #10     H11    5    1    5    0     107.926    108.836     -0.910      0.009      0.516
 C1   C11 #11    C12    1   37   37    0     120.879    120.419      0.460      0.004      0.803
 C1   C11 #11    C16    1   37   37    0     120.857    120.419      0.438      0.003      0.803
 C12  C11 #11    C16   37   37   37    0     118.254    119.977     -1.723      0.044      0.669
 O12  C12 #12    C11    6   37   37    0     119.704    116.495      3.209      0.214      0.968
 O12  C12 #12    C13    6   37   37    0     118.419    116.495      1.924      0.077      0.968
 C11  C12 #12    C13   37   37   37    0     121.874    119.977      1.897      0.052      0.669
 C12  C13 #13    C14   37   37   37    0     119.259    119.977     -0.718      0.008      0.669
 C12  C13 #13    H13   37   37    5    0     120.403    120.571     -0.168      0.000      0.563
 C14  C13 #13    H13   37   37    5    0     120.332    120.571     -0.239      0.001      0.563
 C13  C14 #14    C15   37   37   37    0     120.003    119.977      0.026      0.000      0.669
 C13  C14 #14    H14   37   37    5    0     119.965    120.571     -0.606      0.005      0.563
 C15  C14 #14    H14   37   37    5    0     120.026    120.571     -0.545      0.004      0.563
 C14  C15 #15    C16   37   37   37    0     120.245    119.977      0.268      0.001      0.669
 C14  C15 #15    H15   37   37    5    0     119.802    120.571     -0.769      0.007      0.563
 C16  C15 #15    H15   37   37    5    0     119.951    120.571     -0.620      0.005      0.563
 C11  C16 #16    C15   37   37   37    0     120.337    119.977      0.360      0.002      0.669
 C11  C16 #16    H16   37   37    5    0     120.812    120.571      0.241      0.001      0.563
 C15  C16 #16    H16   37   37    5    0     118.848    120.571     -1.723      0.037      0.563

     TOTAL ANGLE STRAIN ENERGY =    14.2276


 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   P1 #1      O2     6   25   32    0     108.341     -1.347     -0.009      0.009      0.300
 O2   P1 #1      O1    32   25    6    0     108.341     -1.347     -0.017      0.017      0.300
 O1   P1 #1      O3     6   25   32    0     105.056     -4.632     -0.009      0.030      0.300
 O3   P1 #1      O1    32   25    6    0     105.056     -4.632      0.003     -0.010      0.300
 O1   P1 #1      C1     6   25    1    0     102.830      4.542     -0.009     -0.029      0.300
 C1   P1 #1      O1     1   25    6    0     102.830      4.542      0.119      0.407      0.300
 O2   P1 #1      O3    32   25   32    0     125.387      2.530     -0.017     -0.033      0.300
 O3   P1 #1      O2    32   25   32    0     125.387      2.530      0.003      0.005      0.300
 O2   P1 #1      C1    32   25    1    0     112.159      4.268     -0.017     -0.055      0.300
 C1   P1 #1      O2     1   25   32    0     112.159      4.268      0.119      0.382      0.300
 O3   P1 #1      C1    32   25    1    0     100.704     -7.187      0.003     -0.016      0.300
 C1   P1 #1      O3     1   25   32    0     100.704     -7.187      0.119     -0.644      0.300
 P1   O1 #2      H1    25    6   24    0     105.048    -13.485     -0.009      0.102      0.350
 H1   O1 #2      P1    24    6   25    0     105.048    -13.485      0.001     -0.001      0.050
 C12  O12 #5     H12   37    6   29    0     105.181     -0.228     -0.009      0.001      0.241
 H12  O12 #5     C12   29    6   37    0     105.181     -0.228      0.021     -0.002      0.130
 C1   N1 #6      C2     1   34    1    0     118.553      6.302      0.058      0.187      0.202
 C2   N1 #6      C1     1   34    1    0     118.553      6.302     -0.010     -0.031      0.202
 C1   N1 #6      H3     1   34   36    0     104.497     -6.709      0.058     -0.157      0.160
 H3   N1 #6      C1    36   34    1    0     104.497     -6.709      0.003      0.000     -0.009
 C1   N1 #6      H4     1   34   36    0     100.495    -10.711      0.058     -0.251      0.160
 H4   N1 #6      C1    36   34    1    0     100.495    -10.711      0.025      0.006     -0.009
 C2   N1 #6      H3     1   34   36    0     114.170      2.964     -0.010     -0.012      0.160
 H3   N1 #6      C2    36   34    1    0     114.170      2.964      0.003      0.000     -0.009
 C2   N1 #6      H4     1   34   36    0     114.134      2.928     -0.010     -0.011      0.160
 H4   N1 #6      C2    36   34    1    0     114.134      2.928      0.025     -0.002     -0.009
 H3   N1 #6      H4    36   34   36    0     102.973     -4.814      0.003     -0.003      0.087
 H4   N1 #6      H3    36   34   36    0     102.973     -4.814      0.025     -0.026      0.087
 P1   C1 #7      N1    25    1   34    0     106.436    -12.835      0.119     -1.917      0.500
 N1   C1 #7      P1    34    1   25    0     106.436    -12.835      0.058     -0.564      0.300
 P1   C1 #7      C11   25    1   37    0     116.357      2.412      0.119      0.360      0.500
 C11  C1 #7      P1    37    1   25    0     116.357      2.412      0.020      0.037      0.300
 P1   C1 #7      H2    25    1    5    0     103.205     -6.281      0.119     -0.657      0.350
 H2   C1 #7      P1     5    1   25    0     103.205     -6.281      0.002     -0.001      0.050
 N1   C1 #7      C11   34    1   37    0     112.263      0.988      0.058      0.043      0.300
 C11  C1 #7      N1    37    1   34    0     112.263      0.988      0.020      0.015      0.300
 N1   C1 #7      H2    34    1    5    0     106.063     -0.161      0.058     -0.008      0.342
 H2   C1 #7      N1     5    1   34    0     106.063     -0.161      0.002      0.000     -0.003
 C11  C1 #7      H2    37    1    5    0     111.641      2.150      0.020      0.031      0.287
 H2   C1 #7      C11    5    1   37    0     111.641      2.150      0.002      0.001      0.074
 N1   C2 #8      C3    34    1    1    0     108.000      1.507     -0.010     -0.016      0.436
 C3   C2 #8      N1     1    1   34    0     108.000      1.507      0.016      0.014      0.236
 N1   C2 #8      C4    34    1    1    0     109.998      3.505     -0.010     -0.037      0.436
 C4   C2 #8      N1     1    1   34    0     109.998      3.505      0.015      0.032      0.236
 N1   C2 #8      H5    34    1    5    0     107.752      1.528     -0.010     -0.013      0.342
 H5   C2 #8      N1     5    1   34    0     107.752      1.528      0.002      0.000     -0.003
 C3   C2 #8      C4     1    1    1    0     110.942      1.334      0.016      0.011      0.206
 C4   C2 #8      C3     1    1    1    0     110.942      1.334      0.015      0.011      0.206
 C3   C2 #8      H5     1    1    5    0     109.353     -1.196      0.016     -0.011      0.227
 H5   C2 #8      C3     5    1    1    0     109.353     -1.196      0.002      0.000      0.070
 C4   C2 #8      H5     1    1    5    0     110.701      0.152      0.015      0.001      0.227
 H5   C2 #8      C4     5    1    1    0     110.701      0.152      0.002      0.000      0.070
 C2   C3 #9      H6     1    1    5    0     110.660      0.111      0.016      0.001      0.227
 H6   C3 #9      C2     5    1    1    0     110.660      0.111      0.002      0.000      0.070
 C2   C3 #9      H7     1    1    5    0     110.961      0.412      0.016      0.004      0.227
 H7   C3 #9      C2     5    1    1    0     110.961      0.412      0.003      0.000      0.070
 C2   C3 #9      H8     1    1    5    0     111.532      0.983      0.016      0.009      0.227
 H8   C3 #9      C2     5    1    1    0     111.532      0.983      0.003      0.000      0.070
 H6   C3 #9      H7     5    1    5    0     107.629     -1.207      0.002     -0.001      0.115
 H7   C3 #9      H6     5    1    5    0     107.629     -1.207      0.003     -0.001      0.115
 H6   C3 #9      H8     5    1    5    0     107.958     -0.878      0.002     -0.001      0.115
 H8   C3 #9      H6     5    1    5    0     107.958     -0.878      0.003     -0.001      0.115
 H7   C3 #9      H8     5    1    5    0     107.948     -0.888      0.003     -0.001      0.115
 H8   C3 #9      H7     5    1    5    0     107.948     -0.888      0.003     -0.001      0.115
 C2   C4 #10     H9     1    1    5    0     110.479     -0.070      0.015     -0.001      0.227
 H9   C4 #10     C2     5    1    1    0     110.479     -0.070      0.002      0.000      0.070
 C2   C4 #10     H10    1    1    5    0     111.683      1.134      0.015      0.010      0.227
 H10  C4 #10     C2     5    1    1    0     111.683      1.134      0.001      0.000      0.070
 C2   C4 #10     H11    1    1    5    0     111.513      0.964      0.015      0.008      0.227
 H11  C4 #10     C2     5    1    1    0     111.513      0.964      0.003      0.000      0.070
 H9   C4 #10     H10    5    1    5    0     107.268     -1.568      0.002     -0.001      0.115
 H10  C4 #10     H9     5    1    5    0     107.268     -1.568      0.001     -0.001      0.115
 H9   C4 #10     H11    5    1    5    0     107.783     -1.053      0.002     -0.001      0.115
 H11  C4 #10     H9     5    1    5    0     107.783     -1.053      0.003     -0.001      0.115
 H10  C4 #10     H11    5    1    5    0     107.926     -0.910      0.001      0.000      0.115
 H11  C4 #10     H10    5    1    5    0     107.926     -0.910      0.003     -0.001      0.115
 C1   C11 #11    C12    1   37   37    0     120.879      0.460      0.020      0.011      0.485
 C12  C11 #11    C1    37   37    1    0     120.879      0.460      0.024      0.009      0.311
 C1   C11 #11    C16    1   37   37    0     120.857      0.438      0.020      0.011      0.485
 C16  C11 #11    C1    37   37    1    0     120.857      0.438      0.028      0.009      0.311
 C12  C11 #11    C16   37   37   37    0     118.254     -1.723      0.024      0.043     -0.411
 C16  C11 #11    C12   37   37   37    0     118.254     -1.723      0.028      0.049     -0.411
 O12  C12 #12    C11    6   37   37    0     119.704      3.209     -0.009     -0.057      0.830
 C11  C12 #12    O12   37   37    6    0     119.704      3.209      0.024      0.066      0.339
 O12  C12 #12    C13    6   37   37    0     118.419      1.924     -0.009     -0.034      0.830
 C13  C12 #12    O12   37   37    6    0     118.419      1.924      0.015      0.024      0.339
 C11  C12 #12    C13   37   37   37    0     121.874      1.897      0.024     -0.047     -0.411
 C13  C12 #12    C11   37   37   37    0     121.874      1.897      0.015     -0.029     -0.411
 C12  C13 #13    C14   37   37   37    0     119.259     -0.718      0.015      0.011     -0.411
 C14  C13 #13    C12   37   37   37    0     119.259     -0.718      0.019      0.014     -0.411
 C12  C13 #13    H13   37   37    5    0     120.403     -0.168      0.015     -0.002      0.250
 H13  C13 #13    C12    5   37   37    0     120.403     -0.168      0.002      0.000      0.279
 C14  C13 #13    H13   37   37    5    0     120.332     -0.239      0.019     -0.003      0.250
 H13  C13 #13    C14    5   37   37    0     120.332     -0.239      0.002      0.000      0.279
 C13  C14 #14    C15   37   37   37    0     120.003      0.026      0.019     -0.001     -0.411
 C15  C14 #14    C13   37   37   37    0     120.003      0.026      0.021     -0.001     -0.411
 C13  C14 #14    H14   37   37    5    0     119.965     -0.606      0.019     -0.007      0.250
 H14  C14 #14    C13    5   37   37    0     119.965     -0.606      0.003     -0.001      0.279
 C15  C14 #14    H14   37   37    5    0     120.026     -0.545      0.021     -0.007      0.250
 H14  C14 #14    C15    5   37   37    0     120.026     -0.545      0.003     -0.001      0.279
 C14  C15 #15    C16   37   37   37    0     120.245      0.268      0.021     -0.006     -0.411
 C16  C15 #15    C14   37   37   37    0     120.245      0.268      0.024     -0.007     -0.411
 C14  C15 #15    H15   37   37    5    0     119.802     -0.769      0.021     -0.010      0.250
 H15  C15 #15    C14    5   37   37    0     119.802     -0.769      0.004     -0.002      0.279
 C16  C15 #15    H15   37   37    5    0     119.951     -0.620      0.024     -0.009      0.250
 H15  C15 #15    C16    5   37   37    0     119.951     -0.620      0.004     -0.002      0.279
 C11  C16 #16    C15   37   37   37    0     120.337      0.360      0.028     -0.010     -0.411
 C15  C16 #16    C11   37   37   37    0     120.337      0.360      0.024     -0.009     -0.411
 C11  C16 #16    H16   37   37    5    0     120.812      0.241      0.028      0.004      0.250
 H16  C16 #16    C11    5   37   37    0     120.812      0.241      0.005      0.001      0.279
 C15  C16 #16    H16   37   37    5    0     118.848     -1.723      0.024     -0.025      0.250
 H16  C16 #16    C15    5   37   37    0     118.848     -1.723      0.005     -0.006      0.279

     TOTAL STRETCH-BEND STRAIN ENERGY =    -2.8042


 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   C11  C12  C16 #16        1 37 37 37         1.034       0.001      0.040
 C1   C11  C16  C12 #12        1 37 37 37        -1.034       0.001      0.040
 C12  C11  C16  C1 #7         37 37 37  1         1.007       0.001      0.040
 O12  C12  C11  C13 #13        6 37 37 37        -0.551       0.000      0.048
 O12  C12  C13  C11 #11        6 37 37 37         0.544       0.000      0.048
 C11  C12  C13  O12 #5        37 37 37  6        -0.563       0.000      0.048
 C12  C13  C14  H13 #29       37 37 37  5         0.819       0.000      0.015
 C12  C13  H13  C14 #14       37 37  5 37        -0.828       0.000      0.015
 C14  C13  H13  C12 #12       37 37  5 37         0.828       0.000      0.015
 C13  C14  C15  H14 #30       37 37 37  5         0.732       0.000      0.015
 C13  C14  H14  C15 #15       37 37  5 37        -0.731       0.000      0.015
 C15  C14  H14  C13 #13       37 37  5 37         0.732       0.000      0.015
 C14  C15  C16  H15 #31       37 37 37  5         0.373       0.000      0.015
 C14  C15  H15  C16 #16       37 37  5 37        -0.371       0.000      0.015
 C16  C15  H15  C14 #14       37 37  5 37         0.371       0.000      0.015
 C11  C16  C15  H16 #32       37 37 37  5        -0.588       0.000      0.015
 C11  C16  H16  C15 #15       37 37  5 37         0.591       0.000      0.015
 C15  C16  H16  C11 #11       37 37  5 37        -0.579       0.000      0.015

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0054


 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 #7      N1 #6      C2       25   1  34   1     0    -149.411     0.129   0.000   0.000   0.250
 P1   C1 #7      N1 #6      H3       25   1  34  36     0      82.115     0.075   0.000   0.000   0.250
 P1   C1 #7      N1 #6      H4       25   1  34  36     0     -24.367     0.161   0.000   0.000   0.250
 P1   C1 #7      C11 #11    C12      25   1  37  37     0     -70.058     0.014   0.000   0.000   0.200
 P1   C1 #7      C11 #11    C16      25   1  37  37     0     111.147     0.189   0.000   0.000   0.200
 O1   P1 #1      C1 #7      N1        6  25   1  34     0     -85.249     0.113   0.000   0.000   0.300
 O1   P1 #1      C1 #7      C11       6  25   1  37     0      40.693     0.070   0.000   0.000   0.300
 O1   P1 #1      C1 #7      H2        6  25   1   5     0     163.310     0.089   0.000   0.000   0.495
 O2   P1 #1      O1 #2      H1       32  25   6  24     0     -59.247    -6.912  -5.891  -3.332   0.290
 O2   P1 #1      C1 #7      N1       32  25   1  34     0     158.570     0.085   0.000   0.000   0.300
 O2   P1 #1      C1 #7      C11      32  25   1  37     0     -75.488     0.047   0.000   0.000   0.300
 O2   P1 #1      C1 #7      H2       32  25   1   5     0      47.129    -0.046   0.000  -0.130   0.214
 O3   P1 #1      O1 #2      H1       32  25   6  24     0      76.886    -6.721  -5.891  -3.332   0.290
 O3   P1 #1      C1 #7      N1       32  25   1  34     0      23.062     0.203   0.000   0.000   0.300
 O3   P1 #1      C1 #7      C11      32  25   1  37     0     149.005     0.158   0.000   0.000   0.300
 O3   P1 #1      C1 #7      H2       32  25   1   5     0     -88.378    -0.032   0.000  -0.130   0.214
 O12  C12 #12    C11 #11    C1        6  37  37   1     0       2.560     0.014   0.000   7.000   0.000
 O12  C12 #12    C11 #11    C16       6  37  37  37     0    -178.614     0.004   0.000   7.000   0.000
 O12  C12 #12    C13 #13    C14       6  37  37  37     0     179.145     0.002   0.000   7.000   0.000
 O12  C12 #12    C13 #13    H13       6  37  37   5     0       0.094     0.000   0.000   7.000   0.000
 N1   C1 #7      C11 #11    C12      34   1  37  37     0      52.901     0.007   0.000   0.000   0.200
 N1   C1 #7      C11 #11    C16      34   1  37  37     0    -125.895     0.195   0.000   0.000   0.200
 N1   C2 #8      C3 #9      H6       34   1   1   5     0     179.302     0.000   0.692  -0.530   0.278
 N1   C2 #8      C3 #9      H7       34   1   1   5     0      59.892     0.123   0.692  -0.530   0.278
 N1   C2 #8      C3 #9      H8       34   1   1   5     0     -60.499     0.115   0.692  -0.530   0.278
 N1   C2 #8      C4 #10     H9       34   1   1   5     0     177.655     0.000   0.692  -0.530   0.278
 N1   C2 #8      C4 #10     H10      34   1   1   5     0     -63.038     0.084   0.692  -0.530   0.278
 N1   C2 #8      C4 #10     H11      34   1   1   5     0      57.811     0.152   0.692  -0.530   0.278
 C1   P1 #1      O1 #2      H1        1  25   6  24     0    -178.131     0.002   0.000   0.000   0.650
 C1   N1 #6      C2 #8      C3        1  34   1   1     0    -161.749     0.053   0.000   0.000   0.250
 C1   N1 #6      C2 #8      C4        1  34   1   1     0      77.040     0.047   0.000   0.000   0.250
 C1   N1 #6      C2 #8      H5        1  34   1   5     0     -43.722     0.042   0.000   0.000   0.247
 C1   C11 #11    C12 #12    C13       1  37  37  37     0    -176.792     0.022   0.000   7.000   0.000
 C1   C11 #11    C16 #16    C15       1  37  37  37     0     177.620     0.012   0.000   7.000   0.000
 C1   C11 #11    C16 #16    H16       1  37  37   5     0      -3.064     0.020   0.000   7.000   0.000
 C2   N1 #6      C1 #7      C11       1  34   1  37     0      82.206     0.075   0.000   0.000   0.250
 C2   N1 #6      C1 #7      H2        1  34   1   5     0     -39.973     0.062   0.000   0.000   0.247
 C3   C2 #8      N1 #6      H3        1   1  34  36     0     -37.929     0.056   0.000   0.000   0.187
 C3   C2 #8      N1 #6      H4        1   1  34  36     0      80.150     0.047   0.000   0.000   0.187
 C3   C2 #8      C4 #10     H9        1   1   1   5     0      58.223     0.033   0.639  -0.630   0.264
 C3   C2 #8      C4 #10     H10       1   1   1   5     0     177.530     0.000   0.639  -0.630   0.264
 C3   C2 #8      C4 #10     H11       1   1   1   5     0     -61.621    -0.016   0.639  -0.630   0.264
 C4   C2 #8      N1 #6      H3        1   1  34  36     0    -159.140     0.050   0.000   0.000   0.187
 C4   C2 #8      N1 #6      H4        1   1  34  36     0     -41.061     0.042   0.000   0.000   0.187
 C4   C2 #8      C3 #9      H6        1   1   1   5     0     -60.076     0.006   0.639  -0.630   0.264
 C4   C2 #8      C3 #9      H7        1   1   1   5     0    -179.486     0.000   0.639  -0.630   0.264
 C4   C2 #8      C3 #9      H8        1   1   1   5     0      60.123     0.005   0.639  -0.630   0.264
 C11  C1 #7      N1 #6      H3       37   1  34  36     0     -46.269     0.031   0.000   0.000   0.250
 C11  C1 #7      N1 #6      H4       37   1  34  36     0    -152.750     0.107   0.000   0.000   0.250
 C11  C12 #12    O12 #5     H12      37  37   6  29     0      67.887     2.404   0.000   2.801   0.000
 C11  C12 #12    C13 #13    C14      37  37  37  37     0      -1.496     0.005   0.000   7.000   0.000
 C11  C12 #12    C13 #13    H13      37  37  37   5     0     179.453     0.001   0.000   7.000   0.000
 C11  C16 #16    C15 #15    C14      37  37  37  37     0      -0.118     0.000   0.000   7.000   0.000
 C11  C16 #16    C15 #15    H15      37  37  37   5     0     179.452     0.001   0.000   7.000   0.000
 C12  C11 #11    C1 #7      H2       37  37   1   5     0     171.853     0.009   0.000  -0.420   0.391
 C12  C11 #11    C16 #16    C15      37  37  37  37     0      -1.206     0.003   0.000   7.000   0.000
 C12  C11 #11    C16 #16    H16      37  37  37   5     0     178.109     0.008   0.000   7.000   0.000
 C12  C13 #13    C14 #14    C15      37  37  37  37     0       0.107     0.000   0.000   7.000   0.000
 C12  C13 #13    C14 #14    H14      37  37  37   5     0    -179.049     0.002   0.000   7.000   0.000
 C13  C12 #12    O12 #5     H12      37  37   6  29     0    -112.739     2.383   0.000   2.801   0.000
 C13  C12 #12    C11 #11    C16      37  37  37  37     0       2.034     0.009   0.000   7.000   0.000
 C13  C14 #14    C15 #15    C16      37  37  37  37     0       0.683     0.001   0.000   7.000   0.000
 C13  C14 #14    C15 #15    H15      37  37  37   5     0    -178.887     0.003   0.000   7.000   0.000
 C14  C15 #15    C16 #16    H16      37  37  37   5     0    -179.447     0.001   0.000   7.000   0.000
 C15  C14 #14    C13 #13    H13      37  37  37   5     0     179.158     0.002   0.000   7.000   0.000
 C16  C11 #11    C1 #7      H2       37  37   1   5     0      -6.943     0.372   0.000  -0.420   0.391
 C16  C15 #15    C14 #14    H14      37  37  37   5     0     179.838     0.000   0.000   7.000   0.000
 H2   C1 #7      N1 #6      H3        5   1  34  36     0    -168.448     0.023   0.000   0.000   0.259
 H2   C1 #7      N1 #6      H4        5   1  34  36     0      85.071     0.096   0.000   0.000   0.259
 H3   N1 #6      C2 #8      H5       36  34   1   5     0      80.098     0.065   0.000   0.000   0.259
 H4   N1 #6      C2 #8      H5       36  34   1   5     0    -161.823     0.054   0.000   0.000   0.259
 H5   C2 #8      C3 #9      H6        5   1   1   5     0      62.307    -0.878   0.284  -1.386   0.314
 H5   C2 #8      C3 #9      H7        5   1   1   5     0     -57.103    -0.756   0.284  -1.386   0.314
 H5   C2 #8      C3 #9      H8        5   1   1   5     0    -177.494    -0.001   0.284  -1.386   0.314
 H5   C2 #8      C4 #10     H9        5   1   1   5     0     -63.373    -0.900   0.284  -1.386   0.314
 H5   C2 #8      C4 #10     H10       5   1   1   5     0      55.933    -0.726   0.284  -1.386   0.314
 H5   C2 #8      C4 #10     H11       5   1   1   5     0     176.782    -0.002   0.284  -1.386   0.314
 H13  C13 #13    C14 #14    H14       5  37  37   5     0       0.002     0.000   0.000   7.000   0.000
 H14  C14 #14    C15 #15    H15       5  37  37   5     0       0.268     0.000   0.000   7.000   0.000
 H15  C15 #15    C16 #16    H16       5  37  37   5     0       0.123     0.000   0.000   7.000   0.000

   TOTAL TORSION STRAIN ENERGY =    -8.8092


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

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
   -88.231    25.701    59.857   -34.156  -105.016    -8.916

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 O12 #5     P1 #1       3.394   -0.099    0.347   -0.446  -60.134  3.651  0.138 
 O12 #5     O1 #2       2.574    1.865    3.103   -1.239   51.980  3.558  0.076 
 O12 #5     O3 #4       3.995   -0.057    0.019   -0.076   41.533  3.590  0.076 
 N1 #6      O1 #2       3.422   -0.037    0.218   -0.255   50.117  3.742  0.071 
 N1 #6      O2 #3       4.056   -0.061    0.028   -0.089   52.201  3.767  0.072 
 N1 #6      O3 #4       2.711    1.872    3.082   -1.211   77.649  3.767  0.072 
 N1 #6      O12 #5      2.885    0.758    1.527   -0.769   54.592  3.742  0.071 
 C1 #7      O12 #5      2.851    0.949    1.780   -0.831  -29.553  3.771  0.068 
 C2 #8      P1 #1       4.120   -0.113    0.053   -0.166   35.189  3.842  0.131 
 C2 #8      O3 #4       3.939   -0.065    0.043   -0.108  -39.781  3.795  0.069 
 C2 #8      O12 #5      3.990   -0.061    0.033   -0.094  -22.014  3.771  0.068 
 C3 #9      C1 #7       3.849   -0.067    0.091   -0.157    0.000  3.938  0.068 
 C4 #10     P1 #1       4.473   -0.079    0.018   -0.096    0.000  3.842  0.131 
 C4 #10     O3 #4       4.078   -0.059    0.027   -0.086    0.000  3.795  0.069 
 C4 #10     C1 #7       3.231    0.250    0.740   -0.490    0.000  3.938  0.068 
 C11 #11    O1 #2       3.136    0.399    0.947   -0.548    8.652  3.936  0.063 
 C11 #11    O2 #3       3.576   -0.022    0.226   -0.248    9.364  3.955  0.064 
 C11 #11    O3 #4       3.970   -0.064    0.061   -0.126    8.447  3.955  0.064 
 C11 #11    C2 #8       3.321    0.282    0.785   -0.503   -5.333  4.075  0.067 
 C11 #11    C3 #9       4.430   -0.054    0.022   -0.077    0.000  4.075  0.067 
 C11 #11    C4 #10      4.285   -0.061    0.035   -0.096    0.000  4.075  0.067 
 C12 #12    P1 #1       3.535    0.015    0.567   -0.552    6.712  3.995  0.125 
 C12 #12    O1 #2       3.070    0.560    1.188   -0.627   -6.771  3.936  0.063 
 C12 #12    O2 #3       4.372   -0.049    0.017   -0.067   -5.886  3.955  0.064 
 C12 #12    O3 #4       4.476   -0.044    0.013   -0.057   -5.750  3.955  0.064 
 C12 #12    N1 #6       3.047    1.033    1.897   -0.865   -6.011  4.055  0.068 
 C12 #12    C2 #8       3.935   -0.063    0.104   -0.167    3.458  4.075  0.067 
 C12 #12    C3 #9       4.645   -0.044    0.012   -0.056    0.000  4.075  0.067 
 C13 #13    P1 #1       4.819   -0.062    0.011   -0.073  -11.983  3.995  0.125 
 C13 #13    O1 #2       4.196   -0.055    0.027   -0.082    9.047  3.936  0.063 
 C13 #13    N1 #6       4.343   -0.059    0.028   -0.087   10.272  4.055  0.068 
 C13 #13    C1 #7       3.814   -0.052    0.153   -0.205   -6.251  4.075  0.067 
 C14 #14    O12 #5      3.640   -0.041    0.167   -0.209    5.392  3.936  0.063 
 C14 #14    C1 #7       4.314   -0.060    0.032   -0.092   -7.379  4.075  0.067 
 C14 #14    C11 #11     2.808    3.778    5.575   -1.796    1.876  4.193  0.068 
 C15 #15    O12 #5      4.137   -0.058    0.033   -0.090    6.335  3.936  0.063 
 C15 #15    C1 #7       3.813   -0.052    0.154   -0.205   -6.252  4.075  0.067 
 C15 #15    C12 #12     2.769    4.322    6.283   -1.962   -1.093  4.193  0.068 
 C16 #16    P1 #1       3.928   -0.124    0.154   -0.278  -10.998  3.995  0.125 
 C16 #16    O1 #2       4.294   -0.051    0.020   -0.071    8.844  3.936  0.063 
 C16 #16    O2 #3       4.139   -0.060    0.036   -0.096   11.297  3.955  0.064 
 C16 #16    O12 #5      3.656   -0.045    0.158   -0.203    5.367  3.936  0.063 
 C16 #16    N1 #6       3.656   -0.020    0.247   -0.267    9.133  4.055  0.068 
 C16 #16    C2 #8       4.083   -0.066    0.065   -0.131   -6.062  4.075  0.067 
 C16 #16    C13 #13     2.796    3.945    5.793   -1.847    1.969  4.193  0.068 
 H2 #18     O1 #2       3.648   -0.028    0.011   -0.038    0.000  3.325  0.035 
 H2 #18     O2 #3       2.926    0.023    0.195   -0.172    0.000  3.368  0.034 
 H2 #18     O3 #4       3.051   -0.013    0.118   -0.131    0.000  3.368  0.034 
 H2 #18     C2 #8       2.677    0.487    0.869   -0.382    0.000  3.599  0.028 
 H2 #18     C4 #10      2.833    0.218    0.484   -0.265    0.000  3.599  0.028 
 H2 #18     C12 #12     3.435   -0.009    0.085   -0.094    0.000  3.793  0.025 
 H2 #18     C15 #15     4.030   -0.022    0.011   -0.033    0.000  3.793  0.025 
 H2 #18     C16 #16     2.639    0.928    1.440   -0.511    0.000  3.793  0.025 
 H3 #19     P1 #1       3.066   -0.064    0.104   -0.169   42.130  3.174  0.067 
 H3 #19     O12 #5      2.074    0.041    0.158   -0.117  -37.464  2.469  0.019 
 H3 #19     C3 #9       2.534    0.336    0.685   -0.349    0.000  3.276  0.033 
 H3 #19     C4 #10      3.358   -0.032    0.024   -0.056    0.000  3.276  0.033 
 H3 #19     C11 #11     2.573    0.439    0.822   -0.383   -6.132  3.403  0.031 
 H3 #19     C12 #12     2.575    0.434    0.815   -0.381    4.697  3.403  0.031 
 H3 #19     H2 #18      2.927   -0.020    0.011   -0.031    0.000  2.792  0.021 
 H4 #20     P1 #1       2.487    0.561    1.215   -0.654   51.740  3.174  0.067 
 H4 #20     O3 #4       1.886    0.260    0.488   -0.228  -73.322  2.494  0.019 
 H4 #20     C3 #9       2.859    0.017    0.178   -0.160    0.000  3.276  0.033 
 H4 #20     C4 #10      2.601    0.224    0.519   -0.296    0.000  3.276  0.033 
 H4 #20     C11 #11     3.298   -0.030    0.047   -0.077   -4.804  3.403  0.031 
 H4 #20     H2 #18      2.475    0.002    0.094   -0.093    0.000  2.792  0.021 
 H5 #21     C1 #7       2.707    0.422    0.777   -0.355    0.000  3.599  0.028 
 H5 #21     C11 #11     2.975    0.202    0.439   -0.237    0.000  3.793  0.025 
 H5 #21     C12 #12     3.640   -0.023    0.041   -0.064    0.000  3.793  0.025 
 H5 #21     C16 #16     3.443   -0.010    0.082   -0.092    0.000  3.793  0.025 
 H5 #21     H2 #18      2.723   -0.012    0.064   -0.076    0.000  2.970  0.022 
 H5 #21     H3 #19      2.567   -0.013    0.060   -0.073    0.000  2.792  0.021 
 H6 #22     N1 #6       3.386   -0.026    0.057   -0.083    0.000  3.563  0.030 
 H6 #22     C4 #10      2.765    0.314    0.623   -0.310    0.000  3.599  0.028 
 H6 #22     H5 #21      2.511    0.040    0.168   -0.129    0.000  2.970  0.022 
 H7 #23     N1 #6       2.681    0.444    0.820   -0.375    0.000  3.563  0.030 
 H7 #23     C4 #10      3.469   -0.027    0.045   -0.071    0.000  3.599  0.028 
 H7 #23     H3 #19      2.370    0.034    0.157   -0.123    0.000  2.792  0.021 
 H7 #23     H5 #21      2.482    0.053    0.192   -0.139    0.000  2.970  0.022 
 H8 #24     N1 #6       2.694    0.415    0.779   -0.363    0.000  3.563  0.030 
 H8 #24     C4 #10      2.779    0.292    0.592   -0.300    0.000  3.599  0.028 
 H8 #24     H3 #19      2.782   -0.021    0.022   -0.043    0.000  2.792  0.021 
 H8 #24     H4 #20      2.721   -0.021    0.029   -0.050    0.000  2.792  0.021 
 H8 #24     H5 #21      3.074   -0.021    0.014   -0.034    0.000  2.970  0.022 
 H9 #25     N1 #6       3.406   -0.027    0.053   -0.080    0.000  3.563  0.030 
 H9 #25     C3 #9       2.748    0.343    0.666   -0.323    0.000  3.599  0.028 
 H9 #25     H5 #21      2.534    0.030    0.151   -0.121    0.000  2.970  0.022 
 H9 #25     H6 #22      2.549    0.024    0.141   -0.117    0.000  2.970  0.022 
 H9 #25     H8 #24      3.108   -0.020    0.012   -0.032    0.000  2.970  0.022 
 H10 #26    N1 #6       2.752    0.307    0.624   -0.317    0.000  3.563  0.030 
 H10 #26    C1 #7       2.976    0.088    0.281   -0.193    0.000  3.599  0.028 
 H10 #26    C3 #9       3.474   -0.027    0.044   -0.071    0.000  3.599  0.028 
 H10 #26    C11 #11     4.052   -0.021    0.010   -0.032    0.000  3.793  0.025 
 H10 #26    H2 #18      2.243    0.306    0.572   -0.266    0.000  2.970  0.022 
 H10 #26    H4 #20      2.905   -0.020    0.013   -0.033    0.000  2.792  0.021 
 H10 #26    H5 #21      2.505    0.042    0.173   -0.131    0.000  2.970  0.022 
 H11 #27    O3 #4       3.687   -0.027    0.011   -0.038    0.000  3.368  0.034 
 H11 #27    N1 #6       2.710    0.384    0.734   -0.350    0.000  3.563  0.030 
 H11 #27    C1 #7       3.627   -0.028    0.025   -0.053    0.000  3.599  0.028 
 H11 #27    C3 #9       2.791    0.275    0.567   -0.292    0.000  3.599  0.028 
 H11 #27    H4 #20      2.422    0.015    0.122   -0.107    0.000  2.792  0.021 
 H11 #27    H5 #21      3.086   -0.020    0.013   -0.034    0.000  2.970  0.022 
 H11 #27    H6 #22      3.150   -0.019    0.010   -0.029    0.000  2.970  0.022 
 H11 #27    H8 #24      2.611    0.006    0.106   -0.100    0.000  2.970  0.022 
 H12 #28    P1 #1       2.792    0.019    0.328   -0.309   61.571  3.174  0.067 
 H12 #28    O1 #2       1.660    1.010    1.498   -0.487  -67.385  2.469  0.019 
 H12 #28    N1 #6       3.132   -0.033    0.056   -0.089  -42.552  3.252  0.035 
 H12 #28    C1 #7       2.843    0.023    0.190   -0.166   33.392  3.276  0.033 
 H12 #28    C11 #11     2.627    0.327    0.662   -0.335   -6.007  3.403  0.031 
 H12 #28    C13 #13     2.925    0.034    0.201   -0.168   -5.651  3.403  0.031 
 H12 #28    H1 #17      2.472   -0.018    0.044   -0.062   29.626  2.614  0.022 
 H12 #28    H3 #19      2.472   -0.018    0.044   -0.062   26.659  2.614  0.022 
 H13 #29    O12 #5      2.603    0.298    0.644   -0.345   -7.498  3.325  0.035 
 H13 #29    C11 #11     3.417   -0.007    0.090   -0.097   -1.546  3.793  0.025 
 H13 #29    C15 #15     3.401   -0.005    0.095   -0.100   -1.624  3.793  0.025 
 H13 #29    C16 #16     3.882   -0.024    0.018   -0.042   -1.900  3.793  0.025 
 H14 #30    C11 #11     3.896   -0.024    0.017   -0.041   -1.812  3.793  0.025 
 H14 #30    C12 #12     3.387   -0.002    0.100   -0.103    0.897  3.793  0.025 
 H14 #30    C16 #16     3.406   -0.005    0.094   -0.099   -1.621  3.793  0.025 
 H14 #30    H13 #29     2.484    0.052    0.190   -0.138    2.211  2.970  0.022 
 H15 #31    C11 #11     3.413   -0.006    0.092   -0.098   -1.548  3.793  0.025 
 H15 #31    C12 #12     3.857   -0.024    0.020   -0.044    1.052  3.793  0.025 
 H15 #31    C13 #13     3.399   -0.004    0.096   -0.100   -1.625  3.793  0.025 
 H15 #31    H14 #30     2.480    0.054    0.193   -0.139    2.215  2.970  0.022 
 H16 #32    C1 #7       2.756    0.330    0.646   -0.317    8.608  3.599  0.028 
 H16 #32    C12 #12     3.400   -0.004    0.096   -0.100    0.893  3.793  0.025 
 H16 #32    C13 #13     3.884   -0.024    0.018   -0.042   -1.899  3.793  0.025 
 H16 #32    C14 #14     3.399   -0.004    0.096   -0.100   -1.625  3.793  0.025 
 H16 #32    H2 #18      2.412    0.097    0.264   -0.166    0.000  2.970  0.022 
 H16 #32    H15 #31     2.466    0.062    0.206   -0.144    2.227  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


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

 New Subject Molecule:
                                                                       9832115511

 
 
 New Structure Name/Conformational Index: COXBAS

 RING  1 HAS   1 SUBRINGS
       PI PAIR ON O OR S           2
       PI PAIR ON O OR S           4
       PI PAIR ON O OR S           3
 SUBRING  1 has  6 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>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 P1 #1        25    S1 #2        15    S2 #3        15    S3 #4        15
 O1 #5        32    O2 #6         6    O3 #7         6    C1 #8         1
 C2 #9         1    C3 #10        1    C4 #11        1    C5 #12        1
 H1 #13        5    H21 #14       5    H22 #15       5    H32 #16       5
 H41 #17       5    H42 #18       5    H43 #19       5    H51 #20       5
 H52 #21       5    H53 #22       5    H2 #23        5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 P1 #1       PO3    S1 #2       S      S2 #3       S      S3 #4       S   
 O1 #5       OP     O2 #6       OPO2   O3 #7       OPO2   C1 #8       CR  
 C2 #9       CR     C3 #10      CR     C4 #11      CR     C5 #12      CR  
 H1 #13      HC     H21 #14     HC     H22 #15     HC     H32 #16     HC  
 H41 #17     HC     H42 #18     HC     H43 #19     HC     H51 #20     HC  
 H52 #21     HC     H53 #22     HC     H2 #23      HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 P1 #1      1.242    S1 #2     -0.460    S2 #3     -0.460    S3 #4     -0.460
 O1 #5     -0.700    O2 #6     -0.551    O3 #7     -0.551    C1 #8      0.460
 C2 #9      0.460    C3 #10     0.460    C4 #11     0.280    C5 #12     0.280
 H1 #13     0.000    H21 #14    0.000    H22 #15    0.000    H32 #16    0.000
 H41 #17    0.000    H42 #18    0.000    H43 #19    0.000    H51 #20    0.000
 H52 #21    0.000    H53 #22    0.000    H2 #23     0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 P1 #1      0.000    S1 #2      0.000    S2 #3      0.000    S3 #4      0.000
 O1 #5      0.000    O2 #6      0.000    O3 #7      0.000    C1 #8      0.000
 C2 #9      0.000    C3 #10     0.000    C4 #11     0.000    C5 #12     0.000
 H1 #13     0.000    H21 #14    0.000    H22 #15    0.000    H32 #16    0.000
 H41 #17    0.000    H42 #18    0.000    H43 #19    0.000    H51 #20    0.000
 H52 #21    0.000    H53 #22    0.000    H2 #23     0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     -5.38669
 
 Bond Stretching          0.19678
 Angle Bending           13.79831
 Out-of-Plane Bending     0.00000
 Stretch-Bend            -0.92494
 Bond Torsion
     Rotatable Bonds      0.29764
     Ring Bonds           2.92271
     Total Torsion        3.22035
 Nonbonded
     vdW Repulsion       26.75025
     vdW Attraction     -20.92851
     Net vdW              5.82174
 Electrostatic          -27.49893
 
     RMS gradient =  1.63E-02 Kcal/A
 OPTIMOL>  # anal
 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      O1 #5         25   32     0      1.502    1.510   -0.008     0.034     8.296
 P1 #1      O2 #6         25    6     0      1.620    1.630   -0.010     0.040     5.243
 P1 #1      O3 #7         25    6     0      1.619    1.630   -0.011     0.050     5.243
 P1 #1      C1 #8         25    1     0      1.796    1.810   -0.014     0.041     2.980
 S1 #2      C1 #8         15    1     0      1.806    1.805    0.001     0.000     2.893
 S1 #2      C2 #9         15    1     0      1.805    1.805    0.000     0.000     2.893
 S2 #3      C2 #9         15    1     0      1.800    1.805   -0.005     0.006     2.893
 S2 #3      C3 #10        15    1     0      1.800    1.805   -0.005     0.006     2.893
 S3 #4      C1 #8         15    1     0      1.807    1.805    0.002     0.001     2.893
 S3 #4      C3 #10        15    1     0      1.805    1.805    0.000     0.000     2.893
 O2 #6      C4 #11         6    1     0      1.415    1.418   -0.003     0.003     5.047
 O3 #7      C5 #12         6    1     0      1.413    1.418   -0.005     0.009     5.047
 C1 #8      H1 #13         1    5     0      1.094    1.093    0.001     0.000     4.766
 C2 #9      H21 #14        1    5     0      1.094    1.093    0.001     0.001     4.766
 C2 #9      H22 #15        1    5     0      1.091    1.093   -0.002     0.002     4.766
 C3 #10     H32 #16        1    5     0      1.090    1.093   -0.003     0.003     4.766
 C3 #10     H2 #23         1    5     0      1.094    1.093    0.001     0.001     4.766
 C4 #11     H41 #17        1    5     0      1.093    1.093    0.000     0.000     4.766
 C4 #11     H42 #18        1    5     0      1.093    1.093    0.000     0.000     4.766
 C4 #11     H43 #19        1    5     0      1.093    1.093    0.000     0.000     4.766
 C5 #12     H51 #20        1    5     0      1.093    1.093    0.000     0.000     4.766
 C5 #12     H52 #21        1    5     0      1.092    1.093   -0.001     0.000     4.766
 C5 #12     H53 #22        1    5     0      1.093    1.093    0.000     0.000     4.766

      TOTAL BOND STRAIN ENERGY =     0.1968


 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   P1 #1      O2    32   25    6    0     112.297    109.688      2.609      0.220      1.501
 O1   P1 #1      O3    32   25    6    0     111.904    109.688      2.216      0.159      1.501
 O1   P1 #1      C1    32   25    1    0     116.711    107.891      8.820      1.898      1.186
 O2   P1 #1      O3     6   25    6    0     102.143     99.311      2.832      0.305      1.769
 O2   P1 #1      C1     6   25    1    0     105.185     98.288      6.897      1.384      1.394
 O3   P1 #1      C1     6   25    1    0     107.382     98.288      9.094      2.367      1.394
 C1   S1 #2      C2     1   15    1    0     101.073     97.335      3.738      0.494      1.654
 C2   S2 #3      C3     1   15    1    0      98.878     97.335      1.543      0.085      1.654
 C1   S3 #4      C3     1   15    1    0     101.355     97.335      4.020      0.569      1.654
 P1   O2 #6      C4    25    6    1    0     116.746    115.581      1.165      0.032      1.095
 P1   O3 #7      C5    25    6    1    0     120.326    115.581      4.745      0.523      1.095
 P1   C1 #8      S1    25    1   15    0     112.525    103.308      9.217      1.845      1.059
 P1   C1 #8      S3    25    1   15    0     112.527    103.308      9.219      1.846      1.059
 P1   C1 #8      H1    25    1    5    0     106.458    109.486     -3.028      0.100      0.487
 S1   C1 #8      S3    15    1   15    0     114.386    111.896      2.490      0.153      1.147
 S1   C1 #8      H1    15    1    5    0     105.345    109.609     -4.264      0.236      0.576
 S3   C1 #8      H1    15    1    5    0     104.663    109.609     -4.946      0.320      0.576
 S1   C2 #9      S2    15    1   15    0     112.278    111.896      0.382      0.004      1.147
 S1   C2 #9      H21   15    1    5    0     106.709    109.609     -2.900      0.108      0.576
 S1   C2 #9      H22   15    1    5    0     112.628    109.609      3.019      0.113      0.576
 S2   C2 #9      H21   15    1    5    0     106.921    109.609     -2.688      0.093      0.576
 S2   C2 #9      H22   15    1    5    0     111.838    109.609      2.229      0.062      0.576
 H21  C2 #9      H22    5    1    5    0     105.949    108.836     -2.887      0.096      0.516
 S2   C3 #10     S3    15    1   15    0     112.603    111.896      0.707      0.013      1.147
 S2   C3 #10     H32   15    1    5    0     111.757    109.609      2.148      0.057      0.576
 S2   C3 #10     H2    15    1    5    0     106.823    109.609     -2.786      0.100      0.576
 S3   C3 #10     H32   15    1    5    0     112.686    109.609      3.077      0.117      0.576
 S3   C3 #10     H2    15    1    5    0     106.601    109.609     -3.008      0.117      0.576
 H32  C3 #10     H2     5    1    5    0     105.810    108.836     -3.026      0.106      0.516
 O2   C4 #11     H41    6    1    5    0     108.667    108.577      0.090      0.000      0.781
 O2   C4 #11     H42    6    1    5    0     109.905    108.577      1.328      0.030      0.781
 O2   C4 #11     H43    6    1    5    0     110.456    108.577      1.879      0.060      0.781
 H41  C4 #11     H42    5    1    5    0     108.884    108.836      0.048      0.000      0.516
 H41  C4 #11     H43    5    1    5    0     108.895    108.836      0.059      0.000      0.516
 H42  C4 #11     H43    5    1    5    0     109.995    108.836      1.159      0.015      0.516
 O3   C5 #12     H51    6    1    5    0     108.514    108.577     -0.063      0.000      0.781
 O3   C5 #12     H52    6    1    5    0     109.991    108.577      1.414      0.034      0.781
 O3   C5 #12     H53    6    1    5    0     111.312    108.577      2.735      0.126      0.781
 H51  C5 #12     H52    5    1    5    0     108.545    108.836     -0.291      0.001      0.516
 H51  C5 #12     H53    5    1    5    0     108.585    108.836     -0.251      0.001      0.516
 H52  C5 #12     H53    5    1    5    0     109.828    108.836      0.992      0.011      0.516

     TOTAL ANGLE STRAIN ENERGY =    13.7983


 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   P1 #1      O2    32   25    6    0     112.297      2.609     -0.008     -0.015      0.300
 O2   P1 #1      O1     6   25   32    0     112.297      2.609     -0.010     -0.020      0.300
 O1   P1 #1      O3    32   25    6    0     111.904      2.216     -0.008     -0.013      0.300
 O3   P1 #1      O1     6   25   32    0     111.904      2.216     -0.011     -0.019      0.300
 O1   P1 #1      C1    32   25    1    0     116.711      8.820     -0.008     -0.050      0.300
 C1   P1 #1      O1     1   25   32    0     116.711      8.820     -0.014     -0.091      0.300
 O2   P1 #1      O3     6   25    6    0     102.143      2.832     -0.010     -0.022      0.300
 O3   P1 #1      O2     6   25    6    0     102.143      2.832     -0.011     -0.024      0.300
 O2   P1 #1      C1     6   25    1    0     105.185      6.897     -0.010     -0.053      0.300
 C1   P1 #1      O2     1   25    6    0     105.185      6.897     -0.014     -0.071      0.300
 O3   P1 #1      C1     6   25    1    0     107.382      9.094     -0.011     -0.078      0.300
 C1   P1 #1      O3     1   25    6    0     107.382      9.094     -0.014     -0.094      0.300
 C1   S1 #2      C2     1   15    1    0     101.073      3.738      0.001      0.002      0.125
 C2   S1 #2      C1     1   15    1    0     101.073      3.738      0.000      0.000      0.125
 C2   S2 #3      C3     1   15    1    0      98.878      1.543     -0.005     -0.003      0.125
 C3   S2 #3      C2     1   15    1    0      98.878      1.543     -0.005     -0.003      0.125
 C1   S3 #4      C3     1   15    1    0     101.355      4.020      0.002      0.003      0.125
 C3   S3 #4      C1     1   15    1    0     101.355      4.020      0.000      0.000      0.125
 P1   O2 #6      C4    25    6    1    0     116.746      1.165     -0.010     -0.015      0.500
 C4   O2 #6      P1     1    6   25    0     116.746      1.165     -0.003     -0.003      0.300
 P1   O3 #7      C5    25    6    1    0     120.326      4.745     -0.011     -0.068      0.500
 C5   O3 #7      P1     1    6   25    0     120.326      4.745     -0.005     -0.017      0.300
 P1   C1 #8      S1    25    1   15    0     112.525      9.217     -0.014     -0.158      0.500
 S1   C1 #8      P1    15    1   25    0     112.525      9.217      0.001      0.016      0.500
 P1   C1 #8      S3    25    1   15    0     112.527      9.219     -0.014     -0.158      0.500
 S3   C1 #8      P1    15    1   25    0     112.527      9.219      0.002      0.026      0.500
 P1   C1 #8      H1    25    1    5    0     106.458     -3.028     -0.014      0.036      0.350
 H1   C1 #8      P1     5    1   25    0     106.458     -3.028      0.001      0.000      0.050
 S1   C1 #8      S3    15    1   15    0     114.386      2.490      0.001      0.004      0.500
 S3   C1 #8      S1    15    1   15    0     114.386      2.490      0.002      0.007      0.500
 S1   C1 #8      H1    15    1    5    0     105.345     -4.264      0.001     -0.004      0.255
 H1   C1 #8      S1     5    1   15    0     105.345     -4.264      0.001      0.000      0.018
 S3   C1 #8      H1    15    1    5    0     104.663     -4.946      0.002     -0.007      0.255
 H1   C1 #8      S3     5    1   15    0     104.663     -4.946      0.001      0.000      0.018
 S1   C2 #9      S2    15    1   15    0     112.278      0.382      0.000      0.000      0.500
 S2   C2 #9      S1    15    1   15    0     112.278      0.382     -0.005     -0.002      0.500
 S1   C2 #9      H21   15    1    5    0     106.709     -2.900      0.000     -0.001      0.255
 H21  C2 #9      S1     5    1   15    0     106.709     -2.900      0.001      0.000      0.018
 S1   C2 #9      H22   15    1    5    0     112.628      3.019      0.000      0.001      0.255
 H22  C2 #9      S1     5    1   15    0     112.628      3.019     -0.002      0.000      0.018
 S2   C2 #9      H21   15    1    5    0     106.921     -2.688     -0.005      0.009      0.255
 H21  C2 #9      S2     5    1   15    0     106.921     -2.688      0.001      0.000      0.018
 S2   C2 #9      H22   15    1    5    0     111.838      2.229     -0.005     -0.007      0.255
 H22  C2 #9      S2     5    1   15    0     111.838      2.229     -0.002      0.000      0.018
 H21  C2 #9      H22    5    1    5    0     105.949     -2.887      0.001     -0.001      0.115
 H22  C2 #9      H21    5    1    5    0     105.949     -2.887     -0.002      0.002      0.115
 S2   C3 #10     S3    15    1   15    0     112.603      0.707     -0.005     -0.005      0.500
 S3   C3 #10     S2    15    1   15    0     112.603      0.707      0.000      0.000      0.500
 S2   C3 #10     H32   15    1    5    0     111.757      2.148     -0.005     -0.007      0.255
 H32  C3 #10     S2     5    1   15    0     111.757      2.148     -0.003      0.000      0.018
 S2   C3 #10     H2    15    1    5    0     106.823     -2.786     -0.005      0.010      0.255
 H2   C3 #10     S2     5    1   15    0     106.823     -2.786      0.001      0.000      0.018
 S3   C3 #10     H32   15    1    5    0     112.686      3.077      0.000      0.000      0.255
 H32  C3 #10     S3     5    1   15    0     112.686      3.077     -0.003      0.000      0.018
 S3   C3 #10     H2    15    1    5    0     106.601     -3.008      0.000      0.000      0.255
 H2   C3 #10     S3     5    1   15    0     106.601     -3.008      0.001      0.000      0.018
 H32  C3 #10     H2     5    1    5    0     105.810     -3.026     -0.003      0.002      0.115
 H2   C3 #10     H32    5    1    5    0     105.810     -3.026      0.001     -0.001      0.115
 O2   C4 #11     H41    6    1    5    0     108.667      0.090     -0.003      0.000      0.436
 H41  C4 #11     O2     5    1    6    0     108.667      0.090      0.000      0.000      0.013
 O2   C4 #11     H42    6    1    5    0     109.905      1.328     -0.003     -0.004      0.436
 H42  C4 #11     O2     5    1    6    0     109.905      1.328      0.000      0.000      0.013
 O2   C4 #11     H43    6    1    5    0     110.456      1.879     -0.003     -0.006      0.436
 H43  C4 #11     O2     5    1    6    0     110.456      1.879      0.000      0.000      0.013
 H41  C4 #11     H42    5    1    5    0     108.884      0.048      0.000      0.000      0.115
 H42  C4 #11     H41    5    1    5    0     108.884      0.048      0.000      0.000      0.115
 H41  C4 #11     H43    5    1    5    0     108.895      0.059      0.000      0.000      0.115
 H43  C4 #11     H41    5    1    5    0     108.895      0.059      0.000      0.000      0.115
 H42  C4 #11     H43    5    1    5    0     109.995      1.159      0.000      0.000      0.115
 H43  C4 #11     H42    5    1    5    0     109.995      1.159      0.000      0.000      0.115
 O3   C5 #12     H51    6    1    5    0     108.514     -0.063     -0.005      0.000      0.436
 H51  C5 #12     O3     5    1    6    0     108.514     -0.063      0.000      0.000      0.013
 O3   C5 #12     H52    6    1    5    0     109.991      1.414     -0.005     -0.007      0.436
 H52  C5 #12     O3     5    1    6    0     109.991      1.414     -0.001      0.000      0.013
 O3   C5 #12     H53    6    1    5    0     111.312      2.735     -0.005     -0.014      0.436
 H53  C5 #12     O3     5    1    6    0     111.312      2.735      0.000      0.000      0.013
 H51  C5 #12     H52    5    1    5    0     108.545     -0.291      0.000      0.000      0.115
 H52  C5 #12     H51    5    1    5    0     108.545     -0.291     -0.001      0.000      0.115
 H51  C5 #12     H53    5    1    5    0     108.585     -0.251      0.000      0.000      0.115
 H53  C5 #12     H51    5    1    5    0     108.585     -0.251      0.000      0.000      0.115
 H52  C5 #12     H53    5    1    5    0     109.828      0.992     -0.001      0.000      0.115
 H53  C5 #12     H52    5    1    5    0     109.828      0.992      0.000      0.000      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.9249


 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   O2 #6      C4 #11     H41      25   6   1   5     0    -171.745     0.003   0.000   0.000   0.061
 P1   O2 #6      C4 #11     H42      25   6   1   5     0      69.198     0.003   0.000   0.000   0.061
 P1   O2 #6      C4 #11     H43      25   6   1   5     0     -52.349     0.002   0.000   0.000   0.061
 P1   O3 #7      C5 #12     H51      25   6   1   5     0    -161.596     0.013   0.000   0.000   0.061
 P1   O3 #7      C5 #12     H52      25   6   1   5     0      79.801     0.015   0.000   0.000   0.061
 P1   O3 #7      C5 #12     H53      25   6   1   5     0     -42.162     0.012   0.000   0.000   0.061
 P1   C1 #8      S1 #2      C2       25   1  15   1     0     -67.552     0.015   0.000   0.000   0.400
 P1   C1 #8      S3 #4      C3       25   1  15   1     0      68.002     0.017   0.000   0.000   0.400
 S1   C1 #8      P1 #1      O1       15   1  25  32     0      67.718     0.012   0.000   0.000   0.300
 S1   C1 #8      P1 #1      O2       15   1  25   6     0    -167.065     0.033   0.000   0.000   0.300
 S1   C1 #8      P1 #1      O3       15   1  25   6     0     -58.804     0.000   0.000   0.000   0.300
 S1   C1 #8      S3 #4      C3       15   1  15   1     0     -62.043     0.001   0.000   0.000   0.400
 S1   C2 #9      S2 #3      C3       15   1  15   1     0      70.198     0.028   0.000   0.000   0.400
 S2   C2 #9      S1 #2      C1       15   1  15   1     0     -67.066     0.014   0.000   0.000   0.400
 S2   C3 #10     S3 #4      C1       15   1  15   1     0      66.075     0.010   0.000   0.000   0.400
 S3   C1 #8      P1 #1      O1       15   1  25  32     0     -63.272     0.002   0.000   0.000   0.300
 S3   C1 #8      P1 #1      O2       15   1  25   6     0      61.945     0.001   0.000   0.000   0.300
 S3   C1 #8      P1 #1      O3       15   1  25   6     0     170.206     0.019   0.000   0.000   0.300
 S3   C1 #8      S1 #2      C2       15   1  15   1     0      62.493     0.002   0.000   0.000   0.400
 S3   C3 #10     S2 #3      C2       15   1  15   1     0     -69.674     0.025   0.000   0.000   0.400
 O1   P1 #1      O2 #6      C4       32  25   6   1     0     -41.341     1.588   1.205   0.914   0.612
 O1   P1 #1      O3 #7      C5       32  25   6   1     0     176.557     0.009   1.205   0.914   0.612
 O1   P1 #1      C1 #8      H1       32  25   1   5     0    -177.369     0.001   0.000  -0.130   0.214
 O2   P1 #1      O3 #7      C5        6  25   6   1     0      56.239     0.008   0.000   0.000   0.777
 O2   P1 #1      C1 #8      H1        6  25   1   5     0     -52.152     0.021   0.000   0.000   0.495
 O3   P1 #1      O2 #6      C4        6  25   6   1     0      78.703     0.172   0.000   0.000   0.777
 O3   P1 #1      C1 #8      H1        6  25   1   5     0      56.110     0.005   0.000   0.000   0.495
 C1   P1 #1      O2 #6      C4        1  25   6   1     0    -169.271     0.012  -1.704  -0.452   0.556
 C1   P1 #1      O3 #7      C5        1  25   6   1     0     -54.133    -1.635  -1.704  -0.452   0.556
 C1   S1 #2      C2 #9      H21       1  15   1   5     0     176.102     0.005   1.143  -0.231   0.447
 C1   S1 #2      C2 #9      H22       1  15   1   5     0      60.256     0.681   1.143  -0.231   0.447
 C1   S3 #4      C3 #10     H32       1  15   1   5     0     -61.457     0.667   1.143  -0.231   0.447
 C1   S3 #4      C3 #10     H2        1  15   1   5     0    -177.100     0.003   1.143  -0.231   0.447
 C2   S1 #2      C1 #8      H1        1  15   1   5     0     176.862     0.003   1.143  -0.231   0.447
 C2   S2 #3      C3 #10     H32       1  15   1   5     0      58.348     0.705   1.143  -0.231   0.447
 C2   S2 #3      C3 #10     H2        1  15   1   5     0     173.634     0.013   1.143  -0.231   0.447
 C3   S2 #3      C2 #9      H21       1  15   1   5     0    -173.096     0.015   1.143  -0.231   0.447
 C3   S2 #3      C2 #9      H22       1  15   1   5     0     -57.544     0.716   1.143  -0.231   0.447
 C3   S3 #4      C1 #8      H1        1  15   1   5     0    -176.812     0.003   1.143  -0.231   0.447

   TOTAL TORSION STRAIN ENERGY =     3.2203


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

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
   -21.380     5.822    26.750   -20.929   -27.499     0.298

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 S2 #3      P1 #1       4.312   -0.217    0.126   -0.343  -43.503  4.109  0.236 
 O1 #5      S1 #2       3.591    0.028    0.575   -0.547   22.025  4.075  0.120 
 O1 #5      S2 #3       3.995   -0.119    0.155   -0.274   26.437  4.075  0.120 
 O1 #5      S3 #4       3.547    0.072    0.664   -0.592   22.292  4.075  0.120 
 O2 #6      S1 #2       4.335   -0.101    0.049   -0.151   14.400  4.057  0.117 
 O2 #6      S3 #4       3.356    0.364    1.165   -0.800   18.541  4.057  0.117 
 O3 #7      S1 #2       3.366    0.340    1.124   -0.784   18.484  4.057  0.117 
 O3 #7      S3 #4       4.369   -0.099    0.045   -0.143   14.290  4.057  0.117 
 C1 #8      S2 #3       3.413    0.523    1.478   -0.956  -15.217  4.180  0.128 
 C2 #9      P1 #1       3.423   -0.006    0.550   -0.556   40.978  3.842  0.131 
 C2 #9      S3 #4       3.400    0.563    1.543   -0.980  -15.275  4.180  0.128 
 C2 #9      O1 #5       3.212    0.122    0.530   -0.408  -32.777  3.795  0.069 
 C2 #9      O3 #7       4.123   -0.054    0.021   -0.076  -20.176  3.771  0.068 
 C3 #10     P1 #1       3.437   -0.017    0.524   -0.541   40.818  3.842  0.131 
 C3 #10     S1 #2       3.401    0.560    1.537   -0.978  -15.270  4.180  0.128 
 C3 #10     O1 #5       3.184    0.154    0.587   -0.432  -33.066  3.795  0.069 
 C3 #10     O2 #6       4.167   -0.052    0.019   -0.071  -19.967  3.771  0.068 
 C4 #11     S3 #4       4.580   -0.102    0.039   -0.141   -9.238  4.180  0.128 
 C4 #11     O1 #5       2.980    0.556    1.218   -0.662  -16.109  3.795  0.069 
 C4 #11     O3 #7       3.172    0.142    0.560   -0.418  -11.929  3.771  0.068 
 C4 #11     C1 #8       4.043   -0.066    0.048   -0.114    7.838  3.938  0.068 
 C5 #12     S1 #2       3.819   -0.065    0.398   -0.462  -11.056  4.180  0.128 
 C5 #12     S3 #4       4.842   -0.079    0.019   -0.098   -8.743  4.180  0.128 
 C5 #12     O1 #5       3.898   -0.067    0.049   -0.116  -12.365  3.795  0.069 
 C5 #12     O2 #6       2.999    0.446    1.047   -0.601  -12.607  3.771  0.068 
 C5 #12     C1 #8       3.195    0.313    0.840   -0.527    9.886  3.938  0.068 
 C5 #12     C4 #11      3.762   -0.062    0.121   -0.183    6.830  3.938  0.068 
 H1 #13     S2 #3       4.362   -0.033    0.011   -0.045    0.000  3.929  0.044 
 H1 #13     O1 #5       3.668   -0.028    0.011   -0.039    0.000  3.368  0.034 
 H1 #13     O2 #6       2.817    0.061    0.268   -0.208    0.000  3.325  0.035 
 H1 #13     O3 #7       2.896    0.021    0.194   -0.174    0.000  3.325  0.035 
 H1 #13     C2 #9       3.735   -0.027    0.017   -0.044    0.000  3.599  0.028 
 H1 #13     C3 #10      3.734   -0.027    0.017   -0.044    0.000  3.599  0.028 
 H1 #13     C5 #12      2.820    0.235    0.508   -0.273    0.000  3.599  0.028 
 H21 #14    C1 #8       3.746   -0.026    0.017   -0.043    0.000  3.599  0.028 
 H21 #14    C3 #10      3.701   -0.027    0.020   -0.047    0.000  3.599  0.028 
 H22 #15    P1 #1       3.010    0.032    0.326   -0.294    0.000  3.449  0.061 
 H22 #15    S3 #4       3.736   -0.039    0.084   -0.124    0.000  3.929  0.044 
 H22 #15    O1 #5       2.419    0.913    1.498   -0.585    0.000  3.368  0.034 
 H22 #15    C1 #8       3.000    0.074    0.257   -0.183    0.000  3.599  0.028 
 H22 #15    C3 #10      2.902    0.145    0.372   -0.227    0.000  3.599  0.028 
 H32 #16    P1 #1       3.038    0.015    0.291   -0.277    0.000  3.449  0.061 
 H32 #16    S1 #2       3.752   -0.040    0.080   -0.120    0.000  3.929  0.044 
 H32 #16    O1 #5       2.393    1.031    1.657   -0.626    0.000  3.368  0.034 
 H32 #16    C1 #8       3.019    0.063    0.239   -0.176    0.000  3.599  0.028 
 H32 #16    C2 #9       2.908    0.140    0.364   -0.224    0.000  3.599  0.028 
 H32 #16    H22 #15     2.651   -0.002    0.089   -0.090    0.000  2.970  0.022 
 H41 #17    P1 #1       3.514   -0.060    0.048   -0.107    0.000  3.449  0.061 
 H42 #18    P1 #1       2.902    0.125    0.497   -0.372    0.000  3.449  0.061 
 H42 #18    O1 #5       2.763    0.128    0.377   -0.249    0.000  3.368  0.034 
 H43 #19    P1 #1       2.777    0.321    0.816   -0.495    0.000  3.449  0.061 
 H43 #19    O1 #5       3.107   -0.022    0.095   -0.117    0.000  3.368  0.034 
 H43 #19    O3 #7       2.814    0.062    0.271   -0.209    0.000  3.325  0.035 
 H43 #19    C5 #12      3.432   -0.025    0.051   -0.077    0.000  3.599  0.028 
 H51 #20    P1 #1       3.524   -0.059    0.046   -0.105    0.000  3.449  0.061 
 H52 #21    P1 #1       3.046    0.010    0.283   -0.272    0.000  3.449  0.061 
 H52 #21    S1 #2       3.257    0.133    0.434   -0.301    0.000  3.929  0.044 
 H52 #21    O2 #6       3.647   -0.028    0.011   -0.039    0.000  3.325  0.035 
 H52 #21    C1 #8       2.992    0.078    0.265   -0.186    0.000  3.599  0.028 
 H52 #21    H1 #13      2.473    0.058    0.200   -0.142    0.000  2.970  0.022 
 H53 #22    P1 #1       2.790    0.295    0.775   -0.480    0.000  3.449  0.061 
 H53 #22    S1 #2       4.360   -0.033    0.011   -0.045    0.000  3.929  0.044 
 H53 #22    O2 #6       2.544    0.420    0.820   -0.401    0.000  3.325  0.035 
 H53 #22    C1 #8       3.320   -0.018    0.077   -0.095    0.000  3.599  0.028 
 H53 #22    C4 #11      3.312   -0.017    0.080   -0.097    0.000  3.599  0.028 
 H53 #22    H1 #13      2.755   -0.015    0.055   -0.070    0.000  2.970  0.022 
 H2 #23     C1 #8       3.751   -0.026    0.016   -0.043    0.000  3.599  0.028 
 H2 #23     C2 #9       3.701   -0.027    0.020   -0.047    0.000  3.599  0.028 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


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

 New Subject Molecule:
                                                                       9832115511

 
 
 New Structure Name/Conformational Index: COXZEU
 
 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>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 S1 #1        15    S2 #2        16    N1 #3         9    N2 #4        40
 N3 #5        40    C1 #6         3    C2 #7         3    C3 #8         1
 H1 #9         5    H2 #10        5    H3 #11        5    H4 #12       28
 H5 #13       28    H6 #14       28    H7 #15       28
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 S1 #1       S      S2 #2       S=C    N1 #3       N=C    N2 #4       NC=N
 N3 #5       NC=N   C1 #6       CGD    C2 #7       CSS    C3 #8       CR  
 H1 #9       HC     H2 #10      HC     H3 #11      HC     H4 #12      HNCN
 H5 #13      HNCN   H6 #14      HNCN   H7 #15      HNCN
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 S1 #1     -0.371    S2 #2     -0.380    N1 #3     -0.661    N2 #4     -0.850
 N3 #5     -0.850    C1 #6      0.550    C2 #7      0.732    C3 #8      0.230
 H1 #9      0.000    H2 #10     0.000    H3 #11     0.000    H4 #12     0.400
 H5 #13     0.400    H6 #14     0.400    H7 #15     0.400
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 S1 #1      0.000    S2 #2      0.000    N1 #3      0.000    N2 #4      0.000
 N3 #5      0.000    C1 #6      0.000    C2 #7      0.000    C3 #8      0.000
 H1 #9      0.000    H2 #10     0.000    H3 #11     0.000    H4 #12     0.000
 H5 #13     0.000    H6 #14     0.000    H7 #15     0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)   -142.02636
 
 Bond Stretching          0.62419
 Angle Bending            5.60351
 Out-of-Plane Bending    -2.09294
 Stretch-Bend             0.04807
 Bond Torsion
     Rotatable Bonds     15.06579
     Ring Bonds           0.00000
     Total Torsion       15.06579
 Nonbonded
     vdW Repulsion       13.56109
     vdW Attraction      -8.98770
     Net vdW              4.57340
 Electrostatic         -165.84837
 
     RMS gradient =  2.12E-02 Kcal/A
 OPTIMOL>  # anal
 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      C2 #7         15    3     0      1.776    1.748    0.028     0.188     3.536
 S1 #1      C3 #8         15    1     0      1.806    1.805    0.001     0.000     2.893
 S2 #2      C2 #7         16    3     0      1.684    1.665    0.019     0.116     4.735
 N1 #3      C1 #6          9    3     0      1.287    1.290   -0.003     0.006    10.077
 N1 #3      C2 #7          9    3     1      1.372    1.364    0.008     0.026     6.273
 N2 #4      C1 #6         40    3     0      1.353    1.370   -0.017     0.131     6.110
 N2 #4      H4 #12        40   28     0      1.015    1.018   -0.003     0.005     6.576
 N2 #4      H6 #14        40   28     0      1.014    1.018   -0.004     0.006     6.576
 N3 #5      C1 #6         40    3     0      1.353    1.370   -0.017     0.136     6.110
 N3 #5      H5 #13        40   28     0      1.014    1.018   -0.004     0.008     6.576
 N3 #5      H7 #15        40   28     0      1.016    1.018   -0.002     0.001     6.576
 C3 #8      H1 #9          1    5     0      1.093    1.093    0.000     0.000     4.766
 C3 #8      H2 #10         1    5     0      1.093    1.093    0.000     0.000     4.766
 C3 #8      H3 #11         1    5     0      1.093    1.093    0.000     0.000     4.766

      TOTAL BOND STRAIN ENERGY =     0.6242


 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   S1 #1      C3     3   15    1    0      99.002     97.326      1.676      0.081      1.325
 C1   N1 #3      C2     3    9    3    1     118.325    111.488      6.837      1.175      1.204
 C1   N2 #4      H4     3   40   28    0     115.681    114.808      0.873      0.012      0.700
 C1   N2 #4      H6     3   40   28    0     112.938    114.808     -1.870      0.054      0.700
 H4   N2 #4      H6    28   40   28    0     110.658    109.160      1.498      0.027      0.560
 C1   N3 #5      H5     3   40   28    0     112.357    114.808     -2.451      0.094      0.700
 C1   N3 #5      H7     3   40   28    0     110.532    114.808     -4.276      0.289      0.700
 H5   N3 #5      H7    28   40   28    0     110.104    109.160      0.944      0.011      0.560
 N1   C1 #6      N2     9    3   40    0     130.425    128.078      2.347      0.100      0.844
 N1   C1 #6      N3     9    3   40    0     119.908    128.078     -8.170      1.305      0.844
 N2   C1 #6      N3    40    3   40    0     109.666    117.002     -7.336      1.421      1.146
 S1   C2 #7      S2    15    3   16    0     119.048    124.329     -5.281      0.622      0.981
 S1   C2 #7      N1    15    3    9    1     117.002    118.787     -1.785      0.074      1.042
 S2   C2 #7      N1    16    3    9    1     123.938    127.665     -3.727      0.292      0.936
 S1   C3 #8      H1    15    1    5    0     110.643    109.609      1.034      0.013      0.576
 S1   C3 #8      H2    15    1    5    0     109.118    109.609     -0.491      0.003      0.576
 S1   C3 #8      H3    15    1    5    0     110.844    109.609      1.235      0.019      0.576
 H1   C3 #8      H2     5    1    5    0     108.445    108.836     -0.391      0.002      0.516
 H1   C3 #8      H3     5    1    5    0     109.489    108.836      0.653      0.005      0.516
 H2   C3 #8      H3     5    1    5    0     108.234    108.836     -0.602      0.004      0.516

     TOTAL ANGLE STRAIN ENERGY =     5.6035


 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   S1 #1      C3     3   15    1    0      99.002      1.676      0.028      0.035      0.300
 C3   S1 #1      C2     1   15    3    0      99.002      1.676      0.001      0.001      0.300
 C1   N1 #3      C2     3    9    3    1     118.325      6.837     -0.003     -0.015      0.300
 C2   N1 #3      C1     3    9    3    1     118.325      6.837      0.008      0.039      0.300
 C1   N2 #4      H4     3   40   28    0     115.681      0.873     -0.017     -0.008      0.228
 H4   N2 #4      C1    28   40    3    0     115.681      0.873     -0.003     -0.001      0.104
 C1   N2 #4      H6     3   40   28    0     112.938     -1.870     -0.017      0.018      0.228
 H6   N2 #4      C1    28   40    3    0     112.938     -1.870     -0.004      0.002      0.104
 H4   N2 #4      H6    28   40   28    0     110.658      1.498     -0.003     -0.001      0.094
 H6   N2 #4      H4    28   40   28    0     110.658      1.498     -0.004     -0.001      0.094
 C1   N3 #5      H5     3   40   28    0     112.357     -2.451     -0.017      0.024      0.228
 H5   N3 #5      C1    28   40    3    0     112.357     -2.451     -0.004      0.003      0.104
 C1   N3 #5      H7     3   40   28    0     110.532     -4.276     -0.017      0.042      0.228
 H7   N3 #5      C1    28   40    3    0     110.532     -4.276     -0.002      0.002      0.104
 H5   N3 #5      H7    28   40   28    0     110.104      0.944     -0.004     -0.001      0.094
 H7   N3 #5      H5    28   40   28    0     110.104      0.944     -0.002      0.000      0.094
 N1   C1 #6      N2     9    3   40    0     130.425      2.347     -0.003     -0.012      0.680
 N2   C1 #6      N1    40    3    9    0     130.425      2.347     -0.017     -0.026      0.260
 N1   C1 #6      N3     9    3   40    0     119.908     -8.170     -0.003      0.041      0.680
 N3   C1 #6      N1    40    3    9    0     119.908     -8.170     -0.017      0.092      0.260
 N2   C1 #6      N3    40    3   40    0     109.666     -7.336     -0.017      0.151      0.482
 N3   C1 #6      N2    40    3   40    0     109.666     -7.336     -0.017      0.154      0.482
 S1   C2 #7      S2    15    3   16    0     119.048     -5.281      0.028     -0.185      0.500
 S2   C2 #7      S1    16    3   15    0     119.048     -5.281      0.019     -0.125      0.500
 S1   C2 #7      N1    15    3    9    1     117.002     -1.785      0.028     -0.063      0.500
 N1   C2 #7      S1     9    3   15    1     117.002     -1.785      0.008     -0.010      0.300
 S2   C2 #7      N1    16    3    9    1     123.938     -3.727      0.019     -0.088      0.500
 N1   C2 #7      S2     9    3   16    1     123.938     -3.727      0.008     -0.021      0.300
 S1   C3 #8      H1    15    1    5    0     110.643      1.034      0.001      0.001      0.255
 H1   C3 #8      S1     5    1   15    0     110.643      1.034      0.000      0.000      0.018
 S1   C3 #8      H2    15    1    5    0     109.118     -0.491      0.001      0.000      0.255
 H2   C3 #8      S1     5    1   15    0     109.118     -0.491      0.000      0.000      0.018
 S1   C3 #8      H3    15    1    5    0     110.844      1.235      0.001      0.001      0.255
 H3   C3 #8      S1     5    1   15    0     110.844      1.235      0.000      0.000      0.018
 H1   C3 #8      H2     5    1    5    0     108.445     -0.391      0.000      0.000      0.115
 H2   C3 #8      H1     5    1    5    0     108.445     -0.391      0.000      0.000      0.115
 H1   C3 #8      H3     5    1    5    0     109.489      0.653      0.000      0.000      0.115
 H3   C3 #8      H1     5    1    5    0     109.489      0.653      0.000      0.000      0.115
 H2   C3 #8      H3     5    1    5    0     108.234     -0.602      0.000      0.000      0.115
 H3   C3 #8      H2     5    1    5    0     108.234     -0.602      0.000      0.000      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.0481


 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   N2   H4   H6 #14         3 40 28 28       -45.746      -0.321     -0.007
 C1   N2   H6   H4 #12         3 40 28 28        44.502      -0.304     -0.007
 H4   N2   H6   C1 #6         28 40 28  3       -43.619      -0.292     -0.007
 C1   N3   H5   H7 #15         3 40 28 28        51.403      -0.405     -0.007
 C1   N3   H7   H5 #13         3 40 28 28       -50.519      -0.392     -0.007
 H5   N3   H7   C1 #6         28 40 28  3        50.327      -0.389     -0.007
 N1   C1   N2   N3 #5          9  3 40 40         0.286       0.000      0.057
 N1   C1   N3   N2 #4          9  3 40 40        -0.251       0.000      0.057
 N2   C1   N3   N1 #3         40  3 40  9         0.231       0.000      0.057
 S1   C2   S2   N1 #3         15  3 16  9         1.047       0.003      0.130
 S1   C2   N1   S2 #2         15  3  9 16        -1.027       0.003      0.130
 S2   C2   N1   S1 #1         16  3  9 15         1.103       0.003      0.130

     TOTAL OUT-OF-PLANE STRAIN ENERGY =    -2.0929


 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   C2 #7      N1 #3      C1       15   3   9   3     1     -82.750     1.771   0.000   1.800   0.000
 S2   C2 #7      S1 #1      C3       16   3  15   1     0     134.005     0.736   0.000   1.423   0.000
 S2   C2 #7      N1 #3      C1       16   3   9   3     1      98.487     1.761   0.000   1.800   0.000
 N1   C1 #6      N2 #4      H4        9   3  40  28     0      15.269     1.419   1.496   4.369  -0.417
 N1   C1 #6      N2 #4      H6        9   3  40  28     0     144.214     1.364   1.496   4.369  -0.417
 N1   C1 #6      N3 #5      H5        9   3  40  28     0     134.250     2.106   1.496   4.369  -0.417
 N1   C1 #6      N3 #5      H7        9   3  40  28     0      10.821     1.252   1.496   4.369  -0.417
 N1   C2 #7      S1 #1      C3        9   3  15   1     2     -44.820     0.707   0.000   1.423   0.000
 N2   C1 #6      N1 #3      C2       40   3   9   3     0       1.126     0.006   0.000  16.000   0.000
 N2   C1 #6      N3 #5      H5       40   3  40  28     0     -45.483     1.860   0.178   3.149   0.778
 N2   C1 #6      N3 #5      H7       40   3  40  28     0    -168.913     0.182   0.178   3.149   0.778
 N3   C1 #6      N1 #3      C2       40   3   9   3     0    -178.544     0.010   0.000  16.000   0.000
 N3   C1 #6      N2 #4      H4       40   3  40  28     0    -165.034     0.326   0.178   3.149   0.778
 N3   C1 #6      N2 #4      H6       40   3  40  28     0     -36.090     1.521   0.178   3.149   0.778
 C2   S1 #1      C3 #8      H1        3  15   1   5     0     -53.491     0.012   0.000   0.000   0.400
 C2   S1 #1      C3 #8      H2        3  15   1   5     0    -172.728     0.014   0.000   0.000   0.400
 C2   S1 #1      C3 #8      H3        3  15   1   5     0      68.172     0.018   0.000   0.000   0.400

   TOTAL TORSION STRAIN ENERGY =    15.0658


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

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
  -146.209     4.573    13.561    -8.988  -165.848    15.066

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 N2 #4      S1 #1       3.535    0.208    0.960   -0.752   29.208  4.162  0.130 
 N2 #4      S2 #2       3.826    0.040    0.595   -0.554   27.670  4.358  0.119 
 N3 #5      S1 #1       4.544   -0.105    0.042   -0.146   22.797  4.162  0.130 
 N3 #5      S2 #2       4.689   -0.101    0.046   -0.147   22.631  4.358  0.119 
 C1 #6      S1 #1       3.333    0.873    2.029   -1.156  -15.020  4.198  0.129 
 C1 #6      S2 #2       3.499    0.752    1.794   -1.042  -14.667  4.387  0.120 
 C2 #7      N2 #4       2.821    1.907    3.111   -1.204  -53.977  3.938  0.070 
 C2 #7      N3 #5       3.534   -0.014    0.269   -0.282  -43.240  3.938  0.070 
 C3 #8      S2 #2       4.156   -0.104    0.225   -0.329   -5.176  4.372  0.118 
 C3 #8      N1 #3       2.962    0.810    1.591   -0.780  -12.572  3.867  0.069 
 C3 #8      N2 #4       4.384   -0.050    0.016   -0.066  -14.643  3.914  0.070 
 C3 #8      C1 #6       3.742   -0.058    0.139   -0.196   11.076  3.961  0.068 
 H1 #9      S2 #2       4.035   -0.037    0.056   -0.093    0.000  4.159  0.038 
 H1 #9      N1 #3       3.059    0.012    0.159   -0.147    0.000  3.489  0.031 
 H1 #9      C2 #7       2.844    0.233    0.502   -0.269    0.000  3.633  0.027 
 H2 #10     C2 #7       3.702   -0.027    0.022   -0.049    0.000  3.633  0.027 
 H3 #11     S2 #2       4.599   -0.029    0.010   -0.039    0.000  4.159  0.038 
 H3 #11     N1 #3       2.732    0.263    0.568   -0.305    0.000  3.489  0.031 
 H3 #11     N3 #5       3.846   -0.025    0.011   -0.036    0.000  3.563  0.030 
 H3 #11     C1 #6       3.255   -0.004    0.108   -0.112    0.000  3.633  0.027 
 H3 #11     C2 #7       2.984    0.100    0.297   -0.197    0.000  3.633  0.027 
 H4 #12     S1 #1       2.936   -0.027    0.016   -0.043  -16.505  2.793  0.030 
 H4 #12     N1 #3       2.640   -0.017    0.012   -0.029  -24.477  2.561  0.018 
 H4 #12     C2 #7       2.550    0.336    0.684   -0.348   37.400  3.299  0.033 
 H5 #13     N2 #4       2.375   -0.009    0.054   -0.063  -34.922  2.602  0.017 
 H6 #14     N3 #5       2.330   -0.003    0.068   -0.071  -35.583  2.602  0.017 
 H6 #14     H5 #13      2.375   -0.009    0.071   -0.081   21.908  2.614  0.022 
 H7 #15     N1 #3       2.365   -0.011    0.048   -0.059  -27.272  2.561  0.018 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


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

 New Subject Molecule:
                                                                       9832115511

 
 
 New Structure Name/Conformational Index: COYMOS

 RING  1 HAS   1 SUBRINGS
  SUBRING           1 IS A 3-MEMBERED RING

 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>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 O1 #1         7    O2 #2         7    N1 #3        10    N2 #4        10
 N3 #5        40    C1 #6         3    C2 #7         3    C3 #8        22
 C4 #9        22    C5 #10       37    C6 #11       37    C7 #12       37
 C8 #13       37    C9 #14       37    C10 #15      37    H11 #16      28
 H21 #17      28    H12 #18      28    H22 #19      28    H13 #20       5
 H23 #21       5    H6 #22        5    H7 #23        5    H8 #24        5
 H9 #25        5    H10 #26       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 O1 #1       O=CN   O2 #2       O=CN   N1 #3       NC=O   N2 #4       NC=O
 N3 #5       NC=C   C1 #6       C=ON   C2 #7       C=ON   C3 #8       CR3R
 C4 #9       CR3R   C5 #10      CB     C6 #11      CB     C7 #12      CB  
 C8 #13      CB     C9 #14      CB     C10 #15     CB     H11 #16     HNCO
 H21 #17     HNCO   H12 #18     HNCO   H22 #19     HNCO   H13 #20     HC  
 H23 #21     HC     H6 #22      HC     H7 #23      HC     H8 #24      HC  
 H9 #25      HC     H10 #26     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 O1 #1     -0.570    O2 #2     -0.570    N1 #3     -0.800    N2 #4     -0.800
 N3 #5     -0.438    C1 #6      0.630    C2 #7      0.630    C3 #8     -0.031
 C4 #9      0.169    C5 #10     0.100    C6 #11    -0.150    C7 #12    -0.150
 C8 #13    -0.150    C9 #14    -0.150    C10 #15   -0.150    H11 #16    0.370
 H21 #17    0.370    H12 #18    0.370    H22 #19    0.370    H13 #20    0.100
 H23 #21    0.100    H6 #22     0.150    H7 #23     0.150    H8 #24     0.150
 H9 #25     0.150    H10 #26    0.150
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 O1 #1      0.000    O2 #2      0.000    N1 #3      0.000    N2 #4      0.000
 N3 #5      0.000    C1 #6      0.000    C2 #7      0.000    C3 #8      0.000
 C4 #9      0.000    C5 #10     0.000    C6 #11     0.000    C7 #12     0.000
 C8 #13     0.000    C9 #14     0.000    C10 #15    0.000    H11 #16    0.000
 H21 #17    0.000    H12 #18    0.000    H22 #19    0.000    H13 #20    0.000
 H23 #21    0.000    H6 #22     0.000    H7 #23     0.000    H8 #24     0.000
 H9 #25     0.000    H10 #26    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)      2.84235
 
 Bond Stretching          2.84172
 Angle Bending            7.63193
 Out-of-Plane Bending    -2.26719
 Stretch-Bend             0.17000
 Bond Torsion
     Rotatable Bonds     13.23990
     Ring Bonds           4.22475
     Total Torsion       17.46465
 Nonbonded
     vdW Repulsion       49.29864
     vdW Attraction     -27.34274
     Net vdW             21.95590
 Electrostatic          -44.95466
 
     RMS gradient =  1.54E-02 Kcal/A
 OPTIMOL>  # anal
 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 #6          7    3     0      1.226    1.222    0.004     0.013    12.950
 O2 #2      C2 #7          7    3     0      1.224    1.222    0.002     0.003    12.950
 N1 #3      C1 #6         10    3     0      1.369    1.369    0.000     0.000     5.829
 N1 #3      H11 #16       10   28     0      1.011    1.015   -0.004     0.007     6.663
 N1 #3      H21 #17       10   28     0      1.011    1.015   -0.004     0.007     6.663
 N2 #4      C2 #7         10    3     0      1.370    1.369    0.001     0.000     5.829
 N2 #4      H12 #18       10   28     0      1.013    1.015   -0.002     0.002     6.663
 N2 #4      H22 #19       10   28     0      1.011    1.015   -0.004     0.007     6.663
 N3 #5      C3 #8         40   22     0      1.457    1.459   -0.002     0.001     4.188
 N3 #5      C4 #9         40   22     0      1.507    1.459    0.048     0.634     4.188
 N3 #5      C5 #10        40   37     0      1.418    1.398    0.020     0.173     6.168
 C1 #6      C4 #9          3   22     0      1.493    1.465    0.028     0.245     4.593
 C2 #7      C4 #9          3   22     0      1.497    1.465    0.032     0.321     4.593
 C3 #8      C4 #9         22   22     0      1.514    1.499    0.015     0.061     3.969
 C3 #8      H13 #20       22    5     0      1.083    1.082    0.001     0.000     5.191
 C3 #8      H23 #21       22    5     0      1.080    1.082   -0.002     0.002     5.191
 C5 #10     C6 #11        37   37     0      1.405    1.374    0.031     0.372     5.573
 C5 #10     C10 #15       37   37     0      1.401    1.374    0.027     0.286     5.573
 C6 #11     C7 #12        37   37     0      1.397    1.374    0.023     0.208     5.573
 C6 #11     H6 #22        37    5     0      1.088    1.084    0.004     0.005     5.306
 C7 #12     C8 #13        37   37     0      1.391    1.374    0.017     0.107     5.573
 C7 #12     H7 #23        37    5     0      1.087    1.084    0.003     0.003     5.306
 C8 #13     C9 #14        37   37     0      1.392    1.374    0.018     0.124     5.573
 C8 #13     H8 #24        37    5     0      1.087    1.084    0.003     0.003     5.306
 C9 #14     C10 #15       37   37     0      1.400    1.374    0.026     0.251     5.573
 C9 #14     H9 #25        37    5     0      1.087    1.084    0.003     0.005     5.306
 C10 #15    H10 #26       37    5     0      1.087    1.084    0.003     0.002     5.306

      TOTAL BOND STRAIN ENERGY =     2.8417


 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 #3      H11    3   10   28    0     116.729    120.277     -3.548      0.163      0.575
 C1   N1 #3      H21    3   10   28    0     120.795    120.277      0.518      0.003      0.575
 H11  N1 #3      H21   28   10   28    0     118.083    115.630      2.453      0.056      0.435
 C2   N2 #4      H12    3   10   28    0     118.201    120.277     -2.076      0.055      0.575
 C2   N2 #4      H22    3   10   28    0     116.670    120.277     -3.607      0.168      0.575
 H12  N2 #4      H22   28   10   28    0     118.584    115.630      2.954      0.081      0.435
 C3   N3 #5      C4    22   40   22    3      61.388     57.777      3.611      0.057      0.204
 C3   N3 #5      C5    22   40   37    0     120.962    114.220      6.742      1.012      1.066
 C4   N3 #5      C5    22   40   37    0     121.616    114.220      7.396      1.212      1.066
 O1   C1 #6      N1     7    3   10    0     121.644    127.152     -5.508      0.627      0.907
 O1   C1 #6      C4     7    3   22    0     122.036    121.851      0.185      0.001      1.093
 N1   C1 #6      C4    10    3   22    0     116.287    113.651      2.636      0.161      1.076
 O2   C2 #7      N2     7    3   10    0     121.808    127.152     -5.344      0.589      0.907
 O2   C2 #7      C4     7    3   22    0     122.301    121.851      0.450      0.005      1.093
 N2   C2 #7      C4    10    3   22    0     115.875    113.651      2.224      0.115      1.076
 N3   C3 #8      C4    40   22   22    3      60.921     61.163     -0.242      0.000      0.178
 N3   C3 #8      H13   40   22    5    0     113.350    112.855      0.495      0.003      0.653
 N3   C3 #8      H23   40   22    5    0     118.364    112.855      5.509      0.418      0.653
 C4   C3 #8      H13   22   22    5    0     118.553    117.875      0.678      0.006      0.583
 C4   C3 #8      H23   22   22    5    0     119.488    117.875      1.613      0.033      0.583
 H13  C3 #8      H23    5   22    5    0     115.100    114.938      0.162      0.000      0.242
 N3   C4 #9      C1    40   22    3    0     119.442    114.288      5.154      0.580      1.033
 N3   C4 #9      C2    40   22    3    0     114.325    114.288      0.037      0.000      1.033
 N3   C4 #9      C3    40   22   22    3      57.691     61.163     -3.472      0.048      0.178
 C1   C4 #9      C2     3   22    3    0     117.445    122.977     -5.532      0.571      0.819
 C1   C4 #9      C3     3   22   22    0     118.210    119.252     -1.042      0.021      0.861
 C2   C4 #9      C3     3   22   22    0     116.203    119.252     -3.049      0.179      0.861
 N3   C5 #10     C6    40   37   37    0     116.264    121.633     -5.369      0.685      1.045
 N3   C5 #10     C10   40   37   37    0     126.060    121.633      4.427      0.435      1.045
 C6   C5 #10     C10   37   37   37    0     117.671    119.977     -2.306      0.079      0.669
 C5   C6 #11     C7    37   37   37    0     121.484    119.977      1.507      0.033      0.669
 C5   C6 #11     H6    37   37    5    0     119.645    120.571     -0.926      0.011      0.563
 C7   C6 #11     H6    37   37    5    0     118.870    120.571     -1.701      0.036      0.563
 C6   C7 #12     C8    37   37   37    0     119.865    119.977     -0.112      0.000      0.669
 C6   C7 #12     H7    37   37    5    0     120.027    120.571     -0.544      0.004      0.563
 C8   C7 #12     H7    37   37    5    0     120.107    120.571     -0.464      0.003      0.563
 C7   C8 #13     C9    37   37   37    0     119.671    119.977     -0.306      0.001      0.669
 C7   C8 #13     H8    37   37    5    0     120.211    120.571     -0.360      0.002      0.563
 C9   C8 #13     H8    37   37    5    0     120.117    120.571     -0.454      0.003      0.563
 C8   C9 #14     C10   37   37   37    0     120.302    119.977      0.325      0.002      0.669
 C8   C9 #14     H9    37   37    5    0     119.992    120.571     -0.579      0.004      0.563
 C10  C9 #14     H9    37   37    5    0     119.706    120.571     -0.865      0.009      0.563
 C5   C10 #15    C9    37   37   37    0     121.001    119.977      1.024      0.015      0.669
 C5   C10 #15    H10   37   37    5    0     121.656    120.571      1.085      0.014      0.563
 C9   C10 #15    H10   37   37    5    0     117.342    120.571     -3.229      0.132      0.563

     TOTAL ANGLE STRAIN ENERGY =     7.6319


 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 #3      H11    3   10   28    0     116.729     -3.548      0.000      0.000      0.137
 H11  N1 #3      C1    28   10    3    0     116.729     -3.548     -0.004      0.002      0.066
 C1   N1 #3      H21    3   10   28    0     120.795      0.518      0.000      0.000      0.137
 H21  N1 #3      C1    28   10    3    0     120.795      0.518     -0.004      0.000      0.066
 H11  N1 #3      H21   28   10   28    0     118.083      2.453     -0.004     -0.002      0.081
 H21  N1 #3      H11   28   10   28    0     118.083      2.453     -0.004     -0.002      0.081
 C2   N2 #4      H12    3   10   28    0     118.201     -2.076      0.001     -0.001      0.137
 H12  N2 #4      C2    28   10    3    0     118.201     -2.076     -0.002      0.001      0.066
 C2   N2 #4      H22    3   10   28    0     116.670     -3.607      0.001     -0.001      0.137
 H22  N2 #4      C2    28   10    3    0     116.670     -3.607     -0.004      0.002      0.066
 H12  N2 #4      H22   28   10   28    0     118.584      2.954     -0.002     -0.001      0.081
 H22  N2 #4      H12   28   10   28    0     118.584      2.954     -0.004     -0.002      0.081
 C3   N3 #5      C4    22   40   22    5      61.388      3.611     -0.002     -0.004      0.300
 C4   N3 #5      C3    22   40   22    5      61.388      3.611      0.048      0.131      0.300
 C3   N3 #5      C5    22   40   37    0     120.962      6.742     -0.002     -0.008      0.300
 C5   N3 #5      C3    37   40   22    0     120.962      6.742      0.020      0.102      0.300
 C4   N3 #5      C5    22   40   37    0     121.616      7.396      0.048      0.268      0.300
 C5   N3 #5      C4    37   40   22    0     121.616      7.396      0.020      0.112      0.300
 O1   C1 #6      N1     7    3   10    0     121.644     -5.508      0.004     -0.040      0.771
 N1   C1 #6      O1    10    3    7    0     121.644     -5.508      0.000      0.002      0.353
 O1   C1 #6      C4     7    3   22    0     122.036      0.185      0.004      0.001      0.300
 C4   C1 #6      O1    22    3    7    0     122.036      0.185      0.028      0.004      0.300
 N1   C1 #6      C4    10    3   22    0     116.287      2.636      0.000     -0.001      0.300
 C4   C1 #6      N1    22    3   10    0     116.287      2.636      0.028      0.056      0.300
 O2   C2 #7      N2     7    3   10    0     121.808     -5.344      0.002     -0.018      0.771
 N2   C2 #7      O2    10    3    7    0     121.808     -5.344      0.001     -0.004      0.353
 O2   C2 #7      C4     7    3   22    0     122.301      0.450      0.002      0.001      0.300
 C4   C2 #7      O2    22    3    7    0     122.301      0.450      0.032      0.011      0.300
 N2   C2 #7      C4    10    3   22    0     115.875      2.224      0.001      0.001      0.300
 C4   C2 #7      N2    22    3   10    0     115.875      2.224      0.032      0.054      0.300
 N3   C3 #8      C4    40   22   22    5      60.921     -0.242     -0.002      0.000      0.300
 C4   C3 #8      N3    22   22   40    5      60.921     -0.242      0.015     -0.003      0.300
 N3   C3 #8      H13   40   22    5    0     113.350      0.495     -0.002     -0.001      0.300
 H13  C3 #8      N3     5   22   40    0     113.350      0.495      0.001      0.000      0.100
 N3   C3 #8      H23   40   22    5    0     118.364      5.509     -0.002     -0.006      0.300
 H23  C3 #8      N3     5   22   40    0     118.364      5.509     -0.002     -0.003      0.100
 C4   C3 #8      H13   22   22    5    0     118.553      0.678      0.015      0.003      0.108
 H13  C3 #8      C4     5   22   22    0     118.553      0.678      0.001      0.000      0.181
 C4   C3 #8      H23   22   22    5    0     119.488      1.613      0.015      0.007      0.108
 H23  C3 #8      C4     5   22   22    0     119.488      1.613     -0.002     -0.002      0.181
 H13  C3 #8      H23    5   22    5    0     115.100      0.162      0.001      0.000      0.254
 H23  C3 #8      H13    5   22    5    0     115.100      0.162     -0.002      0.000      0.254
 N3   C4 #9      C1    40   22    3    0     119.442      5.154      0.048      0.187      0.300
 C1   C4 #9      N3     3   22   40    0     119.442      5.154      0.028      0.109      0.300
 N3   C4 #9      C2    40   22    3    0     114.325      0.037      0.048      0.001      0.300
 C2   C4 #9      N3     3   22   40    0     114.325      0.037      0.032      0.001      0.300
 N3   C4 #9      C3    40   22   22    5      57.691     -3.472      0.048     -0.126      0.300
 C3   C4 #9      N3    22   22   40    5      57.691     -3.472      0.015     -0.039      0.300
 C1   C4 #9      C2     3   22    3    0     117.445     -5.532      0.028     -0.117      0.300
 C2   C4 #9      C1     3   22    3    0     117.445     -5.532      0.032     -0.134      0.300
 C1   C4 #9      C3     3   22   22    0     118.210     -1.042      0.028     -0.022      0.300
 C3   C4 #9      C1    22   22    3    0     118.210     -1.042      0.015     -0.012      0.300
 C2   C4 #9      C3     3   22   22    0     116.203     -3.049      0.032     -0.074      0.300
 C3   C4 #9      C2    22   22    3    0     116.203     -3.049      0.015     -0.034      0.300
 N3   C5 #10     C6    40   37   37    0     116.264     -5.369      0.020     -0.245      0.901
 C6   C5 #10     N3    37   37   40    0     116.264     -5.369      0.031     -0.182      0.429
 N3   C5 #10     C10   40   37   37    0     126.060      4.427      0.020      0.202      0.901
 C10  C5 #10     N3    37   37   40    0     126.060      4.427      0.027      0.131      0.429
 C6   C5 #10     C10   37   37   37    0     117.671     -2.306      0.031      0.075     -0.411
 C10  C5 #10     C6    37   37   37    0     117.671     -2.306      0.027      0.065     -0.411
 C5   C6 #11     C7    37   37   37    0     121.484      1.507      0.031     -0.049     -0.411
 C7   C6 #11     C5    37   37   37    0     121.484      1.507      0.023     -0.036     -0.411
 C5   C6 #11     H6    37   37    5    0     119.645     -0.926      0.031     -0.018      0.250
 H6   C6 #11     C5     5   37   37    0     119.645     -0.926      0.004     -0.002      0.279
 C7   C6 #11     H6    37   37    5    0     118.870     -1.701      0.023     -0.025      0.250
 H6   C6 #11     C7     5   37   37    0     118.870     -1.701      0.004     -0.004      0.279
 C6   C7 #12     C8    37   37   37    0     119.865     -0.112      0.023      0.003     -0.411
 C8   C7 #12     C6    37   37   37    0     119.865     -0.112      0.017      0.002     -0.411
 C6   C7 #12     H7    37   37    5    0     120.027     -0.544      0.023     -0.008      0.250
 H7   C7 #12     C6     5   37   37    0     120.027     -0.544      0.003     -0.001      0.279
 C8   C7 #12     H7    37   37    5    0     120.107     -0.464      0.017     -0.005      0.250
 H7   C7 #12     C8     5   37   37    0     120.107     -0.464      0.003     -0.001      0.279
 C7   C8 #13     C9    37   37   37    0     119.671     -0.306      0.017      0.005     -0.411
 C9   C8 #13     C7    37   37   37    0     119.671     -0.306      0.018      0.006     -0.411
 C7   C8 #13     H8    37   37    5    0     120.211     -0.360      0.017     -0.004      0.250
 H8   C8 #13     C7     5   37   37    0     120.211     -0.360      0.003     -0.001      0.279
 C9   C8 #13     H8    37   37    5    0     120.117     -0.454      0.018     -0.005      0.250
 H8   C8 #13     C9     5   37   37    0     120.117     -0.454      0.003     -0.001      0.279
 C8   C9 #14     C10   37   37   37    0     120.302      0.325      0.018     -0.006     -0.411
 C10  C9 #14     C8    37   37   37    0     120.302      0.325      0.026     -0.009     -0.411
 C8   C9 #14     H9    37   37    5    0     119.992     -0.579      0.018     -0.006      0.250
 H9   C9 #14     C8     5   37   37    0     119.992     -0.579      0.003     -0.001      0.279
 C10  C9 #14     H9    37   37    5    0     119.706     -0.865      0.026     -0.014      0.250
 H9   C9 #14     C10    5   37   37    0     119.706     -0.865      0.003     -0.002      0.279
 C5   C10 #15    C9    37   37   37    0     121.001      1.024      0.027     -0.029     -0.411
 C9   C10 #15    C5    37   37   37    0     121.001      1.024      0.026     -0.027     -0.411
 C5   C10 #15    H10   37   37    5    0     121.656      1.085      0.027      0.019      0.250
 H10  C10 #15    C5     5   37   37    0     121.656      1.085      0.003      0.002      0.279
 C9   C10 #15    H10   37   37    5    0     117.342     -3.229      0.026     -0.052      0.250
 H10  C10 #15    C9     5   37   37    0     117.342     -3.229      0.003     -0.006      0.279

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.1700


 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   H11  H21 #17        3 10 28 28        20.432      -0.174     -0.019
 C1   N1   H21  H11 #16        3 10 28 28       -21.283      -0.189     -0.019
 H11  N1   H21  C1 #6         28 10 28  3        20.696      -0.178     -0.019
 C2   N2   H12  H22 #19        3 10 28 28        25.441      -0.270     -0.019
 C2   N2   H22  H12 #18        3 10 28 28       -25.066      -0.262     -0.019
 H12  N2   H22  C2 #7         28 10 28  3        25.540      -0.272     -0.019
 C3   N3   C4   C5 #10        22 40 22 37        52.841      -0.306     -0.005
 C3   N3   C5   C4 #9         22 40 37 22       -54.676      -0.328     -0.005
 C4   N3   C5   C3 #8         22 40 37 22        55.242      -0.335     -0.005
 O1   C1   N1   C4 #9          7  3 10 22         1.858       0.010      0.130
 O1   C1   C4   N1 #3          7  3 22 10        -1.866       0.010      0.130
 N1   C1   C4   O1 #1         10  3 22  7         1.764       0.009      0.130
 O2   C2   N2   C4 #9          7  3 10 22        -1.312       0.005      0.130
 O2   C2   C4   N2 #4          7  3 22 10         1.319       0.005      0.130
 N2   C2   C4   O2 #2         10  3 22  7        -1.239       0.004      0.130
 N3   C5   C6   C10 #15       40 37 37 37        -0.709       0.001      0.046
 N3   C5   C10  C6 #11        40 37 37 37         0.786       0.001      0.046
 C6   C5   C10  N3 #5         37 37 37 40        -0.718       0.001      0.046
 C5   C6   C7   H6 #22        37 37 37  5         0.304       0.000      0.015
 C5   C6   H6   C7 #12        37 37  5 37        -0.298       0.000      0.015
 C7   C6   H6   C5 #10        37 37  5 37         0.296       0.000      0.015
 C6   C7   C8   H7 #23        37 37 37  5         0.331       0.000      0.015
 C6   C7   H7   C8 #13        37 37  5 37        -0.331       0.000      0.015
 C8   C7   H7   C6 #11        37 37  5 37         0.331       0.000      0.015
 C7   C8   C9   H8 #24        37 37 37  5         0.384       0.000      0.015
 C7   C8   H8   C9 #14        37 37  5 37        -0.386       0.000      0.015
 C9   C8   H8   C7 #12        37 37  5 37         0.385       0.000      0.015
 C8   C9   C10  H9 #25        37 37 37  5         0.172       0.000      0.015
 C8   C9   H9   C10 #15       37 37  5 37        -0.171       0.000      0.015
 C10  C9   H9   C8 #13        37 37  5 37         0.171       0.000      0.015
 C5   C10  C9   H10 #26       37 37 37  5         0.313       0.000      0.015
 C5   C10  H10  C9 #14        37 37  5 37        -0.315       0.000      0.015
 C9   C10  H10  C5 #10        37 37  5 37         0.302       0.000      0.015

     TOTAL OUT-OF-PLANE STRAIN ENERGY =    -2.2672


 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 #6      N1 #3      H11       7   3  10  28     0      -7.483     1.076   1.435   4.975  -0.454
 O1   C1 #6      N1 #3      H21       7   3  10  28     0    -163.504     0.351   1.435   4.975  -0.454
 O1   C1 #6      C4 #9      N3        7   3  22  40     0     104.835     0.714   0.000   0.400   0.400
 O1   C1 #6      C4 #9      C2        7   3  22   3     0    -109.462     0.726   0.000   0.400   0.400
 O1   C1 #6      C4 #9      C3        7   3  22  22     0      38.019     0.270   0.000   0.400   0.400
 O2   C2 #7      N2 #4      H12       7   3  10  28     0     161.571     0.436   1.435   4.975  -0.454
 O2   C2 #7      N2 #4      H22       7   3  10  28     0      10.304     1.161   1.435   4.975  -0.454
 O2   C2 #7      C4 #9      N3        7   3  22  40     0    -150.317     0.295   0.000   0.400   0.400
 O2   C2 #7      C4 #9      C1        7   3  22   3     0      62.266     0.315   0.000   0.400   0.400
 O2   C2 #7      C4 #9      C3        7   3  22  22     0     -85.865     0.555   0.000   0.400   0.400
 N1   C1 #6      C4 #9      N3       10   3  22  40     0     -73.084     0.000   0.000   0.000   0.000
 N1   C1 #6      C4 #9      C2       10   3  22   3     0      72.619     0.000   0.000   0.000   0.000
 N1   C1 #6      C4 #9      C3       10   3  22  22     0    -139.899     0.000   0.000   0.000   0.000
 N2   C2 #7      C4 #9      N3       10   3  22  40     0      28.217     0.000   0.000   0.000   0.000
 N2   C2 #7      C4 #9      C1       10   3  22   3     0    -119.200     0.000   0.000   0.000   0.000
 N2   C2 #7      C4 #9      C3       10   3  22  22     0      92.669     0.000   0.000   0.000   0.000
 N3   C3 #8      C4 #9      C1       40  22  22   3     0     108.708     0.216   0.000   0.000   0.236
 N3   C3 #8      C4 #9      C2       40  22  22   3     0    -103.413     0.194   0.000   0.000   0.236
 N3   C4 #9      C3 #8      H13      40  22  22   5     0     102.339     0.189   0.000   0.000   0.236
 N3   C4 #9      C3 #8      H23      40  22  22   5     0    -108.060     0.214   0.000   0.000   0.236
 N3   C5 #10     C6 #11     C7       40  37  37  37     0    -179.908     0.000   0.000   7.000   0.000
 N3   C5 #10     C6 #11     H6       40  37  37   5     0       0.442     0.000   0.000   7.000   0.000
 N3   C5 #10     C10 #15    C9       40  37  37  37     0     179.924     0.000   0.000   7.000   0.000
 N3   C5 #10     C10 #15    H10      40  37  37   5     0       0.291     0.000   0.000   7.000   0.000
 C1   C4 #9      N3 #5      C3        3  22  40  22     0    -106.577     0.262   0.000   0.000   0.297
 C1   C4 #9      N3 #5      C5        3  22  40  37     0       4.056     0.294   0.000   0.000   0.297
 C1   C4 #9      C3 #8      H13       3  22  22   5     0    -148.953     0.124   0.000   0.000   0.236
 C1   C4 #9      C3 #8      H23       3  22  22   5     0       0.649     0.236   0.000   0.000   0.236
 C2   C4 #9      N3 #5      C3        3  22  40  22     0     106.707     0.262   0.000   0.000   0.297
 C2   C4 #9      N3 #5      C5        3  22  40  37     0    -142.661     0.204   0.000   0.000   0.297
 C2   C4 #9      C3 #8      H13       3  22  22   5     0      -1.074     0.236   0.000   0.000   0.236
 C2   C4 #9      C3 #8      H23       3  22  22   5     0     148.527     0.127   0.000   0.000   0.236
 C3   N3 #5      C5 #10     C6       22  40  37  37     0    -158.545     0.535   0.000   4.000   0.000
 C3   N3 #5      C5 #10     C10      22  40  37  37     0      20.578     0.494   0.000   4.000   0.000
 C3   C4 #9      N3 #5      C5       22  22  40  37     0     110.632     0.279   0.000   0.000   0.297
 C4   N3 #5      C3 #8      H13      22  40  22   5     0    -110.832     0.280   0.000   0.000   0.297
 C4   N3 #5      C3 #8      H23      22  40  22   5     0     109.867     0.277   0.000   0.000   0.297
 C4   N3 #5      C5 #10     C6       22  40  37  37     0     128.101     2.477   0.000   4.000   0.000
 C4   N3 #5      C5 #10     C10      22  40  37  37     0     -52.775     2.536   0.000   4.000   0.000
 C4   C1 #6      N1 #3      H11      22   3  10  28     0     170.445     0.165   0.000   6.000   0.000
 C4   C1 #6      N1 #3      H21      22   3  10  28     0      14.424     0.372   0.000   6.000   0.000
 C4   C2 #7      N2 #4      H12      22   3  10  28     0     -16.971     0.511   0.000   6.000   0.000
 C4   C2 #7      N2 #4      H22      22   3  10  28     0    -168.237     0.249   0.000   6.000   0.000
 C4   C3 #8      N3 #5      C5       22  22  40  37     0    -111.660     0.283   0.000   0.000   0.297
 C5   N3 #5      C3 #8      H13      37  40  22   5     0     137.508     0.239   0.000   0.000   0.297
 C5   N3 #5      C3 #8      H23      37  40  22   5     0      -1.793     0.296   0.000   0.000   0.297
 C5   C6 #11     C7 #12     C8       37  37  37  37     0      -0.293     0.000   0.000   7.000   0.000
 C5   C6 #11     C7 #12     H7       37  37  37   5     0    -179.912     0.000   0.000   7.000   0.000
 C5   C10 #15    C9 #14     C8       37  37  37  37     0       0.445     0.000   0.000   7.000   0.000
 C5   C10 #15    C9 #14     H9       37  37  37   5     0    -179.753     0.000   0.000   7.000   0.000
 C6   C5 #10     C10 #15    C9       37  37  37  37     0      -0.964     0.002   0.000   7.000   0.000
 C6   C5 #10     C10 #15    H10      37  37  37   5     0     179.404     0.001   0.000   7.000   0.000
 C6   C7 #12     C8 #13     C9       37  37  37  37     0      -0.258     0.000   0.000   7.000   0.000
 C6   C7 #12     C8 #13     H8       37  37  37   5     0    -179.814     0.000   0.000   7.000   0.000
 C7   C6 #11     C5 #10     C10      37  37  37  37     0       0.892     0.002   0.000   7.000   0.000
 C7   C8 #13     C9 #14     C10      37  37  37  37     0       0.184     0.000   0.000   7.000   0.000
 C7   C8 #13     C9 #14     H9       37  37  37   5     0    -179.618     0.000   0.000   7.000   0.000
 C8   C7 #12     C6 #11     H6       37  37  37   5     0     179.359     0.001   0.000   7.000   0.000
 C8   C9 #14     C10 #15    H10      37  37  37   5     0    -179.907     0.000   0.000   7.000   0.000
 C9   C8 #13     C7 #12     H7       37  37  37   5     0     179.360     0.001   0.000   7.000   0.000
 C10  C5 #10     C6 #11     H6       37  37  37   5     0    -178.758     0.003   0.000   7.000   0.000
 C10  C9 #14     C8 #13     H8       37  37  37   5     0     179.740     0.000   0.000   7.000   0.000
 H6   C6 #11     C7 #12     H7        5  37  37   5     0      -0.259     0.000   0.000   7.000   0.000
 H7   C7 #12     C8 #13     H8        5  37  37   5     0      -0.196     0.000   0.000   7.000   0.000
 H8   C8 #13     C9 #14     H9        5  37  37   5     0      -0.062     0.000   0.000   7.000   0.000
 H9   C9 #14     C10 #15    H10       5  37  37   5     0      -0.105     0.000   0.000   7.000   0.000

   TOTAL TORSION STRAIN ENERGY =    17.4647


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

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    -9.759    21.956    49.299   -27.343   -44.955    13.240

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 O2 #2      O1 #1       3.670   -0.070    0.040   -0.110   29.001  3.493  0.076 
 N1 #3      O2 #2       3.816   -0.068    0.050   -0.118   39.170  3.717  0.070 
 N2 #4      N1 #3       3.799   -0.071    0.097   -0.168   55.212  3.890  0.072 
 N3 #5      O1 #1       3.438   -0.046    0.186   -0.233   17.828  3.717  0.070 
 N3 #5      O2 #2       3.620   -0.068    0.098   -0.166   16.941  3.717  0.070 
 N3 #5      N1 #3       3.218    0.225    0.719   -0.495   26.703  3.890  0.072 
 N3 #5      N2 #4       2.792    1.927    3.157   -1.230   30.703  3.890  0.072 
 C1 #6      O2 #2       3.100    0.240    0.713   -0.473  -28.391  3.776  0.066 
 C1 #6      N2 #4       3.552   -0.020    0.253   -0.273  -34.853  3.938  0.070 
 C2 #7      O1 #1       3.434   -0.029    0.215   -0.244  -25.670  3.776  0.066 
 C2 #7      N1 #3       3.174    0.363    0.928   -0.565  -38.930  3.938  0.070 
 C3 #8      O1 #1       2.975    0.504    1.121   -0.617    1.455  3.776  0.066 
 C3 #8      O2 #2       3.265    0.055    0.393   -0.338    1.327  3.776  0.066 
 C3 #8      N1 #3       3.703   -0.057    0.151   -0.208    1.646  3.938  0.070 
 C3 #8      N2 #4       3.340    0.116    0.523   -0.407    1.822  3.938  0.070 
 C5 #10     O1 #1       3.738   -0.055    0.110   -0.165   -4.997  3.916  0.061 
 C5 #10     N1 #3       3.264    0.363    0.918   -0.556   -8.017  4.055  0.068 
 C5 #10     N2 #4       3.941   -0.066    0.098   -0.164   -6.656  4.055  0.068 
 C5 #10     C1 #6       2.987    1.478    2.508   -1.030    5.166  4.095  0.067 
 C5 #10     C2 #7       3.763   -0.039    0.193   -0.232    4.115  4.095  0.067 
 C6 #11     N1 #3       4.031   -0.068    0.073   -0.141    9.765  4.055  0.068 
 C6 #11     N2 #4       4.315   -0.060    0.030   -0.090    9.130  4.055  0.068 
 C6 #11     C1 #6       4.118   -0.067    0.062   -0.129   -7.529  4.095  0.067 
 C6 #11     C2 #7       4.552   -0.050    0.017   -0.067   -6.819  4.095  0.067 
 C6 #11     C3 #8       3.724   -0.029    0.220   -0.249    0.307  4.095  0.067 
 C6 #11     C4 #9       3.639    0.001    0.290   -0.289   -1.712  4.095  0.067 
 C7 #12     N3 #5       3.701   -0.033    0.213   -0.246    4.362  4.055  0.068 
 C8 #13     N3 #5       4.238   -0.063    0.038   -0.102    5.088  4.055  0.068 
 C8 #13     C5 #10      2.824    3.579    5.314   -1.735   -1.300  4.193  0.068 
 C9 #14     N1 #3       4.266   -0.062    0.035   -0.097    9.232  4.055  0.068 
 C9 #14     N3 #5       3.775   -0.049    0.167   -0.217    4.278  4.055  0.068 
 C9 #14     C1 #6       4.261   -0.063    0.040   -0.103   -7.279  4.095  0.067 
 C9 #14     C3 #8       4.412   -0.057    0.025   -0.082    0.346  4.095  0.067 
 C9 #14     C4 #9       4.549   -0.050    0.017   -0.067   -1.830  4.095  0.067 
 C9 #14     C6 #11      2.775    4.234    6.169   -1.935    1.983  4.193  0.068 
 C10 #15    O1 #1       3.446    0.017    0.296   -0.280    8.121  3.916  0.061 
 C10 #15    N1 #3       3.423    0.129    0.537   -0.408   11.473  4.055  0.068 
 C10 #15    C1 #6       3.103    0.908    1.715   -0.807   -9.952  4.095  0.067 
 C10 #15    C2 #7       4.650   -0.045    0.013   -0.058   -6.677  4.095  0.067 
 C10 #15    C3 #8       3.025    1.265    2.215   -0.950    0.377  4.095  0.067 
 C10 #15    C4 #9       3.220    0.528    1.164   -0.636   -1.930  4.095  0.067 
 C10 #15    C7 #12      2.786    4.076    5.963   -1.887    1.976  4.193  0.068 
 H11 #16    O1 #1       2.474   -0.019    0.016   -0.035  -20.813  2.443  0.019 
 H11 #16    C4 #9       3.341   -0.032    0.028   -0.060    4.592  3.299  0.033 
 H21 #17    C2 #7       3.179   -0.031    0.052   -0.083   23.969  3.299  0.033 
 H21 #17    C4 #9       2.605    0.242    0.546   -0.303    5.867  3.299  0.033 
 H21 #17    C5 #10      3.007    0.005    0.146   -0.140    4.020  3.403  0.031 
 H21 #17    C6 #11      3.450   -0.031    0.026   -0.057   -5.266  3.403  0.031 
 H21 #17    C10 #15     3.471   -0.031    0.024   -0.055   -5.234  3.403  0.031 
 H12 #18    N3 #5       2.342   -0.004    0.064   -0.069  -22.503  2.602  0.017 
 H12 #18    C3 #8       3.235   -0.032    0.042   -0.074   -1.159  3.299  0.033 
 H12 #18    C4 #9       2.563    0.311    0.647   -0.336    5.959  3.299  0.033 
 H12 #18    C5 #10      3.348   -0.031    0.039   -0.070    3.616  3.403  0.031 
 H12 #18    C6 #11      3.500   -0.030    0.022   -0.052   -5.192  3.403  0.031 
 H22 #19    O2 #2       2.479   -0.019    0.016   -0.035  -20.773  2.443  0.019 
 H22 #19    C4 #9       3.339   -0.032    0.028   -0.061    4.595  3.299  0.033 
 H13 #20    O2 #2       3.259   -0.036    0.039   -0.075   -5.721  3.280  0.036 
 H13 #20    N2 #4       3.367   -0.025    0.061   -0.086   -7.775  3.563  0.030 
 H13 #20    C1 #6       3.503   -0.026    0.044   -0.070    4.416  3.633  0.027 
 H13 #20    C2 #7       2.721    0.436    0.793   -0.357    5.663  3.633  0.027 
 H13 #20    C5 #10      3.331    0.008    0.123   -0.115    0.737  3.793  0.025 
 H13 #20    C10 #15     3.992   -0.022    0.013   -0.035   -1.232  3.793  0.025 
 H23 #21    O1 #1       2.769    0.069    0.286   -0.217   -6.713  3.280  0.036 
 H23 #21    C1 #6       2.777    0.331    0.644   -0.313    5.551  3.633  0.027 
 H23 #21    C2 #7       3.488   -0.026    0.046   -0.072    4.435  3.633  0.027 
 H23 #21    C5 #10      2.713    0.683    1.111   -0.428    0.901  3.793  0.025 
 H23 #21    C6 #11      4.060   -0.021    0.010   -0.031   -1.212  3.793  0.025 
 H23 #21    C9 #14      4.043   -0.022    0.011   -0.032   -1.217  3.793  0.025 
 H23 #21    C10 #15     2.711    0.689    1.119   -0.430   -1.804  3.793  0.025 
 H6 #22     N2 #4       3.858   -0.025    0.011   -0.035  -10.197  3.563  0.030 
 H6 #22     N3 #5       2.592    0.680    1.146   -0.466   -6.194  3.563  0.030 
 H6 #22     C4 #9       3.832   -0.025    0.014   -0.039    2.168  3.633  0.027 
 H6 #22     C8 #13      3.391   -0.003    0.099   -0.102   -1.629  3.793  0.025 
 H6 #22     C9 #14      3.863   -0.024    0.019   -0.044   -1.909  3.793  0.025 
 H6 #22     C10 #15     3.393   -0.003    0.098   -0.102   -1.628  3.793  0.025 
 H6 #22     H12 #18     2.922   -0.020    0.012   -0.031    6.200  2.792  0.021 
 H7 #23     C5 #10      3.425   -0.008    0.088   -0.095    1.075  3.793  0.025 
 H7 #23     C9 #14      3.393   -0.003    0.098   -0.102   -1.628  3.793  0.025 
 H7 #23     C10 #15     3.873   -0.024    0.019   -0.043   -1.904  3.793  0.025 
 H7 #23     H6 #22      2.466    0.062    0.206   -0.144    2.227  2.970  0.022 
 H8 #24     C5 #10      3.911   -0.024    0.017   -0.040    1.258  3.793  0.025 
 H8 #24     C6 #11      3.400   -0.004    0.096   -0.100   -1.624  3.793  0.025 
 H8 #24     C10 #15     3.407   -0.005    0.094   -0.099   -1.621  3.793  0.025 
 H8 #24     H7 #23      2.483    0.053    0.191   -0.138    2.213  2.970  0.022 
 H9 #25     C5 #10      3.418   -0.007    0.090   -0.097    1.077  3.793  0.025 
 H9 #25     C6 #11      3.863   -0.024    0.019   -0.044   -1.909  3.793  0.025 
 H9 #25     C7 #12      3.392   -0.003    0.099   -0.102   -1.628  3.793  0.025 
 H9 #25     H8 #24      2.481    0.054    0.193   -0.139    2.214  2.970  0.022 
 H10 #26    O1 #1       2.770    0.068    0.285   -0.217  -10.067  3.280  0.036 
 H10 #26    N1 #3       3.437   -0.028    0.047   -0.075  -11.428  3.563  0.030 
 H10 #26    N3 #5       2.815    0.218    0.492   -0.274   -5.711  3.563  0.030 
 H10 #26    C1 #6       2.805    0.287    0.580   -0.294   10.992  3.633  0.027 
 H10 #26    C3 #8       2.792    0.306    0.609   -0.302   -0.543  3.633  0.027 
 H10 #26    C4 #9       3.124    0.029    0.176   -0.147    2.652  3.633  0.027 
 H10 #26    C6 #11      3.405   -0.005    0.094   -0.099   -1.622  3.793  0.025 
 H10 #26    C7 #12      3.872   -0.024    0.019   -0.043   -1.905  3.793  0.025 
 H10 #26    C8 #13      3.385   -0.002    0.101   -0.103   -1.631  3.793  0.025 
 H10 #26    H23 #21     2.164    0.484    0.818   -0.335    2.250  2.970  0.022 
 H10 #26    H9 #25      2.438    0.079    0.235   -0.156    2.253  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


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

 New Subject Molecule:
                                                                       9832115511

 
 
 New Structure Name/Conformational Index: COYNAF

 RING  1 HAS   2 SUBRINGS
      PI PAIR ON SP2-N           2
 SUBRING  1 has  2 PI electrons
 SUBRING  2 has  6 PI electrons
 SUBRING  2 IS AROMATIC
  EXOCYCLIC MULT BOND           6           7
  EXOCYCLIC MULT BOND          11          10
 
 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>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 N2 #1         8    N1 #2        10    O1 #3         7    O2 #4         7
 C1 #5         3    C2 #6        37    C3 #7        37    C4 #8        37
 C5 #9        37    C6 #10       37    C7 #11       37    C8 #12        3
 H5 #13       23    H6 #14       23    H1 #15        5    H2 #16        5
 H3 #17        5    H4 #18        5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 N2 #1       NR     N1 #2       NC=O   O1 #3       O=CN   O2 #4       O=CN
 C1 #5       C=ON   C2 #6       CB     C3 #7       CB     C4 #8       CB  
 C5 #9       CB     C6 #10      CB     C7 #11      CB     C8 #12      C=ON
 H5 #13      HNR    H6 #14      HNR    H1 #15      HC     H2 #16      HC  
 H3 #17      HC     H4 #18      HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 N2 #1     -0.729    N1 #2     -0.111    O1 #3     -0.570    O2 #4     -0.570
 C1 #5      0.544    C2 #6      0.086    C3 #7     -0.150    C4 #8     -0.150
 C5 #9     -0.150    C6 #10    -0.150    C7 #11     0.086    C8 #12     0.544
 H5 #13     0.360    H6 #14     0.360    H1 #15     0.150    H2 #16     0.150
 H3 #17     0.150    H4 #18     0.150
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 N2 #1      0.000    N1 #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
 H5 #13     0.000    H6 #14     0.000    H1 #15     0.000    H2 #16     0.000
 H3 #17     0.000    H4 #18     0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     78.55952
 
 Bond Stretching          1.38551
 Angle Bending           16.60463
 Out-of-Plane Bending     0.04938
 Stretch-Bend             0.19490
 Bond Torsion
     Rotatable Bonds      0.00000
     Ring Bonds           0.09538
     Total Torsion        0.09538
 Nonbonded
     vdW Repulsion       30.67731
     vdW Attraction     -15.63534
     Net vdW             15.04197
 Electrostatic           45.18774
 
     RMS gradient =  1.91E-02 Kcal/A
 OPTIMOL>  # anal
 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
 ----------------------------------------------------------------------------------------
 N2 #1      N1 #2          8   10     0      1.401    1.378    0.023     0.147     3.909
 N2 #1      H5 #13         8   23     0      1.023    1.019    0.004     0.006     6.490
 N2 #1      H6 #14         8   23     0      1.023    1.019    0.004     0.006     6.490
 N1 #2      C1 #5         10    3     0      1.376    1.369    0.007     0.020     5.829
 N1 #2      C8 #12        10    3     0      1.376    1.369    0.007     0.020     5.829
 O1 #3      C1 #5          7    3     0      1.217    1.222   -0.005     0.023    12.950
 O2 #4      C8 #12         7    3     0      1.217    1.222   -0.005     0.023    12.950
 C1 #5      C2 #6          3   37     1      1.465    1.457    0.008     0.018     4.488
 C2 #6      C3 #7         37   37     0      1.381    1.374    0.007     0.021     5.573
 C2 #6      C7 #11        37   37     0      1.387    1.374    0.013     0.070     5.573
 C3 #7      C4 #8         37   37     0      1.399    1.374    0.025     0.232     5.573
 C3 #7      H1 #15        37    5     0      1.085    1.084    0.001     0.001     5.306
 C4 #8      C5 #9         37   37     0      1.411    1.374    0.037     0.509     5.573
 C4 #8      H2 #16        37    5     0      1.089    1.084    0.005     0.009     5.306
 C5 #9      C6 #10        37   37     0      1.399    1.374    0.025     0.232     5.573
 C5 #9      H3 #17        37    5     0      1.089    1.084    0.005     0.009     5.306
 C6 #10     C7 #11        37   37     0      1.381    1.374    0.007     0.021     5.573
 C6 #10     H4 #18        37    5     0      1.085    1.084    0.001     0.001     5.306
 C7 #11     C8 #12        37    3     1      1.465    1.457    0.008     0.018     4.488

      TOTAL BOND STRAIN ENERGY =     1.3855


 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
 -------------------------------------------------------------------------------------------------
 N1   N2 #1      H5    10    8   23    0     107.562    106.788      0.774      0.011      0.846
 N1   N2 #1      H6    10    8   23    0     107.561    106.788      0.773      0.011      0.846
 H5   N2 #1      H6    23    8   23    0     106.885    105.998      0.887      0.010      0.595
 N2   N1 #2      C1     8   10    3    0     123.482    116.075      7.407      1.332      1.168
 N2   N1 #2      C8     8   10    3    0     123.481    116.075      7.406      1.332      1.168
 C1   N1 #2      C8     3   10    3    0     112.924    120.274     -7.350      0.883      0.709
 N1   C1 #5      O1    10    3    7    0     129.834    127.152      2.682      0.140      0.907
 N1   C1 #5      C2    10    3   37    1     105.458    112.495     -7.037      1.254      1.101
 O1   C1 #5      C2     7    3   37    1     124.666    119.968      4.698      0.344      0.734
 C1   C2 #6      C3     3   37   37    1     130.051    114.475     15.576      3.783      0.798
 C1   C2 #6      C7     3   37   37    1     108.023    114.475     -6.452      0.761      0.798
 C3   C2 #6      C7    37   37   37    0     121.921    119.977      1.944      0.055      0.669
 C2   C3 #7      C4    37   37   37    0     117.163    119.977     -2.814      0.118      0.669
 C2   C3 #7      H1    37   37    5    0     121.225    120.571      0.654      0.005      0.563
 C4   C3 #7      H1    37   37    5    0     121.612    120.571      1.041      0.013      0.563
 C3   C4 #8      C5    37   37   37    0     120.916    119.977      0.939      0.013      0.669
 C3   C4 #8      H2    37   37    5    0     119.661    120.571     -0.910      0.010      0.563
 C5   C4 #8      H2    37   37    5    0     119.423    120.571     -1.148      0.016      0.563
 C4   C5 #9      C6    37   37   37    0     120.917    119.977      0.940      0.013      0.669
 C4   C5 #9      H3    37   37    5    0     119.423    120.571     -1.148      0.016      0.563
 C6   C5 #9      H3    37   37    5    0     119.659    120.571     -0.912      0.010      0.563
 C5   C6 #10     C7    37   37   37    0     117.163    119.977     -2.814      0.118      0.669
 C5   C6 #10     H4    37   37    5    0     121.613    120.571      1.042      0.013      0.563
 C7   C6 #10     H4    37   37    5    0     121.224    120.571      0.653      0.005      0.563
 C2   C7 #11     C6    37   37   37    0     121.919    119.977      1.942      0.055      0.669
 C2   C7 #11     C8    37   37    3    1     108.024    114.475     -6.451      0.761      0.798
 C6   C7 #11     C8    37   37    3    1     130.052    114.475     15.577      3.783      0.798
 N1   C8 #12     O2    10    3    7    0     129.834    127.152      2.682      0.140      0.907
 N1   C8 #12     C7    10    3   37    1     105.458    112.495     -7.037      1.254      1.101
 O2   C8 #12     C7     7    3   37    1     124.667    119.968      4.699      0.344      0.734

     TOTAL ANGLE STRAIN ENERGY =    16.6046


 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
 -------------------------------------------------------------------------------------------------
 N1   N2 #1      H5    10    8   23    0     107.562      0.774      0.023      0.014      0.300
 H5   N2 #1      N1    23    8   10    0     107.562      0.774      0.004      0.001      0.100
 N1   N2 #1      H6    10    8   23    0     107.561      0.773      0.023      0.014      0.300
 H6   N2 #1      N1    23    8   10    0     107.561      0.773      0.004      0.001      0.100
 H5   N2 #1      H6    23    8   23    0     106.885      0.887      0.004      0.002      0.190
 H6   N2 #1      H5    23    8   23    0     106.885      0.887      0.004      0.002      0.190
 N2   N1 #2      C1     8   10    3    0     123.482      7.407      0.023      0.131      0.300
 C1   N1 #2      N2     3   10    8    0     123.482      7.407      0.007      0.038      0.300
 N2   N1 #2      C8     8   10    3    0     123.481      7.406      0.023      0.131      0.300
 C8   N1 #2      N2     3   10    8    0     123.481      7.406      0.007      0.039      0.300
 C1   N1 #2      C8     3   10    3    0     112.924     -7.350      0.007      0.028     -0.219
 C8   N1 #2      C1     3   10    3    0     112.924     -7.350      0.007      0.028     -0.219
 N1   C1 #5      O1    10    3    7    0     129.834      2.682      0.007      0.016      0.353
 O1   C1 #5      N1     7    3   10    0     129.834      2.682     -0.005     -0.026      0.771
 N1   C1 #5      C2    10    3   37    2     105.458     -7.037      0.007     -0.037      0.300
 C2   C1 #5      N1    37    3   10    2     105.458     -7.037      0.008     -0.040      0.300
 O1   C1 #5      C2     7    3   37    2     124.666      4.698     -0.005     -0.041      0.707
 C2   C1 #5      O1    37    3    7    2     124.666      4.698      0.008      0.001      0.007
 C1   C2 #6      C3     3   37   37    1     130.051     15.576      0.008      0.053      0.179
 C3   C2 #6      C1    37   37    3    1     130.051     15.576      0.007      0.062      0.217
 C1   C2 #6      C7     3   37   37    1     108.023     -6.452      0.008     -0.022      0.179
 C7   C2 #6      C1    37   37    3    1     108.023     -6.452      0.013     -0.047      0.217
 C3   C2 #6      C7    37   37   37    0     121.921      1.944      0.007     -0.015     -0.411
 C7   C2 #6      C3    37   37   37    0     121.921      1.944      0.013     -0.027     -0.411
 C2   C3 #7      C4    37   37   37    0     117.163     -2.814      0.007      0.021     -0.411
 C4   C3 #7      C2    37   37   37    0     117.163     -2.814      0.025      0.072     -0.411
 C2   C3 #7      H1    37   37    5    0     121.225      0.654      0.007      0.003      0.250
 H1   C3 #7      C2     5   37   37    0     121.225      0.654      0.001      0.001      0.279
 C4   C3 #7      H1    37   37    5    0     121.612      1.041      0.025      0.016      0.250
 H1   C3 #7      C4     5   37   37    0     121.612      1.041      0.001      0.001      0.279
 C3   C4 #8      C5    37   37   37    0     120.916      0.939      0.025     -0.024     -0.411
 C5   C4 #8      C3    37   37   37    0     120.916      0.939      0.037     -0.036     -0.411
 C3   C4 #8      H2    37   37    5    0     119.661     -0.910      0.025     -0.014      0.250
 H2   C4 #8      C3     5   37   37    0     119.661     -0.910      0.005     -0.003      0.279
 C5   C4 #8      H2    37   37    5    0     119.423     -1.148      0.037     -0.027      0.250
 H2   C4 #8      C5     5   37   37    0     119.423     -1.148      0.005     -0.004      0.279
 C4   C5 #9      C6    37   37   37    0     120.917      0.940      0.037     -0.036     -0.411
 C6   C5 #9      C4    37   37   37    0     120.917      0.940      0.025     -0.024     -0.411
 C4   C5 #9      H3    37   37    5    0     119.423     -1.148      0.037     -0.027      0.250
 H3   C5 #9      C4     5   37   37    0     119.423     -1.148      0.005     -0.004      0.279
 C6   C5 #9      H3    37   37    5    0     119.659     -0.912      0.025     -0.014      0.250
 H3   C5 #9      C6     5   37   37    0     119.659     -0.912      0.005     -0.003      0.279
 C5   C6 #10     C7    37   37   37    0     117.163     -2.814      0.025      0.072     -0.411
 C7   C6 #10     C5    37   37   37    0     117.163     -2.814      0.007      0.021     -0.411
 C5   C6 #10     H4    37   37    5    0     121.613      1.042      0.025      0.016      0.250
 H4   C6 #10     C5     5   37   37    0     121.613      1.042      0.001      0.001      0.279
 C7   C6 #10     H4    37   37    5    0     121.224      0.653      0.007      0.003      0.250
 H4   C6 #10     C7     5   37   37    0     121.224      0.653      0.001      0.001      0.279
 C2   C7 #11     C6    37   37   37    0     121.919      1.942      0.013     -0.027     -0.411
 C6   C7 #11     C2    37   37   37    0     121.919      1.942      0.007     -0.015     -0.411
 C2   C7 #11     C8    37   37    3    1     108.024     -6.451      0.013     -0.047      0.217
 C8   C7 #11     C2     3   37   37    1     108.024     -6.451      0.008     -0.022      0.179
 C6   C7 #11     C8    37   37    3    1     130.052     15.577      0.007      0.062      0.217
 C8   C7 #11     C6     3   37   37    1     130.052     15.577      0.008      0.053      0.179
 N1   C8 #12     O2    10    3    7    0     129.834      2.682      0.007      0.016      0.353
 O2   C8 #12     N1     7    3   10    0     129.834      2.682     -0.005     -0.026      0.771
 N1   C8 #12     C7    10    3   37    2     105.458     -7.037      0.007     -0.037      0.300
 C7   C8 #12     N1    37    3   10    2     105.458     -7.037      0.008     -0.040      0.300
 O2   C8 #12     C7     7    3   37    2     124.667      4.699     -0.005     -0.041      0.707
 C7   C8 #12     O2    37    3    7    2     124.667      4.699      0.008      0.001      0.007

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.1949


 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   N2   H5   H6 #14        10  8 23 23        59.924       0.000      0.000
 N1   N2   H6   H5 #13        10  8 23 23       -59.924       0.000      0.000
 H5   N2   H6   N1 #2         23  8 23 10        59.565       0.000      0.000
 N2   N1   C1   C8 #12         8 10  3  3         3.457      -0.005     -0.020
 N2   N1   C8   C1 #5          8 10  3  3        -3.457      -0.005     -0.020
 C1   N1   C8   N2 #1          3 10  3  8         3.130      -0.004     -0.020
 N1   C1   O1   C2 #6         10  3  7 37         2.215       0.012      0.116
 N1   C1   C2   O1 #3         10  3 37  7        -1.764       0.008      0.116
 O1   C1   C2   N1 #2          7  3 37 10         2.068       0.011      0.116
 C1   C2   C3   C7 #11         3 37 37 37         0.709       0.000      0.027
 C1   C2   C7   C3 #7          3 37 37 37        -0.570       0.000      0.027
 C3   C2   C7   C1 #5         37 37 37  3         0.639       0.000      0.027
 C2   C3   C4   H1 #15        37 37 37  5         0.000       0.000      0.015
 C2   C3   H1   C4 #8         37 37  5 37         0.000       0.000      0.015
 C4   C3   H1   C2 #6         37 37  5 37         0.000       0.000      0.015
 C3   C4   C5   H2 #16        37 37 37  5        -0.076       0.000      0.015
 C3   C4   H2   C5 #9         37 37  5 37         0.075       0.000      0.015
 C5   C4   H2   C3 #7         37 37  5 37        -0.075       0.000      0.015
 C4   C5   C6   H3 #17        37 37 37  5        -0.070       0.000      0.015
 C4   C5   H3   C6 #10        37 37  5 37         0.069       0.000      0.015
 C6   C5   H3   C4 #8         37 37  5 37        -0.069       0.000      0.015
 C5   C6   C7   H4 #18        37 37 37  5         0.000       0.000      0.015
 C5   C6   H4   C7 #11        37 37  5 37         0.000       0.000      0.015
 C7   C6   H4   C5 #9         37 37  5 37         0.000       0.000      0.015
 C2   C7   C6   C8 #12        37 37 37  3         0.634       0.000      0.027
 C2   C7   C8   C6 #10        37 37  3 37        -0.566       0.000      0.027
 C6   C7   C8   C2 #6         37 37  3 37         0.703       0.000      0.027
 N1   C8   O2   C7 #11        10  3  7 37        -2.220       0.013      0.116
 N1   C8   C7   O2 #4         10  3 37  7         1.769       0.008      0.116
 O2   C8   C7   N1 #2          7  3 37 10        -2.073       0.011      0.116

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0494


 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
 ------------------------------------------------------------------------------------------------------
 N2   N1 #2      C1 #5      O1        8  10   3   7     0      -1.936     0.007   0.000   6.000   0.000
 N2   N1 #2      C1 #5      C2        8  10   3  37     2    -179.638     0.000   0.000   6.000   0.000
 N2   N1 #2      C8 #12     O2        8  10   3   7     0       1.941     0.007   0.000   6.000   0.000
 N2   N1 #2      C8 #12     C7        8  10   3  37     2     179.637     0.000   0.000   6.000   0.000
 N1   C1 #5      C2 #6      C3       10   3  37  37     1    -178.774     0.001   0.000   2.500   0.000
 N1   C1 #5      C2 #6      C7       10   3  37  37     1       1.972     0.003   0.000   2.500   0.000
 N1   C8 #12     C7 #11     C2       10   3  37  37     1      -1.968     0.003   0.000   2.500   0.000
 N1   C8 #12     C7 #11     C6       10   3  37  37     1     178.771     0.001   0.000   2.500   0.000
 O1   C1 #5      N1 #2      C8        7   3  10   3     0     174.310    -0.007   0.776  -0.585  -0.145
 O1   C1 #5      C2 #6      C3        7   3  37  37     1       3.372     0.008   0.000   2.256   0.000
 O1   C1 #5      C2 #6      C7        7   3  37  37     1    -175.883     0.012   0.000   2.256   0.000
 O2   C8 #12     N1 #2      C1        7   3  10   3     0    -174.305    -0.007   0.776  -0.585  -0.145
 O2   C8 #12     C7 #11     C2        7   3  37  37     1     175.881     0.012   0.000   2.256   0.000
 O2   C8 #12     C7 #11     C6        7   3  37  37     1      -3.379     0.008   0.000   2.256   0.000
 C1   N1 #2      N2 #1      H5        3  10   8  23     0     145.333     0.000   0.000   0.000   0.000
 C1   N1 #2      N2 #1      H6        3  10   8  23     0      30.518     0.000   0.000   0.000   0.000
 C1   N1 #2      C8 #12     C7        3  10   3  37     2       3.391     0.021   0.000   6.000   0.000
 C1   C2 #6      C3 #7      C4        3  37  37  37     0    -179.357     0.001   0.000   7.000   0.000
 C1   C2 #6      C3 #7      H1        3  37  37   5     0       0.630     0.001   0.000   7.000   0.000
 C1   C2 #6      C7 #11     C6        3  37  37  37     0     179.331     0.001   0.000   7.000   0.000
 C1   C2 #6      C7 #11     C8        3  37  37   3     0      -0.002     0.000   0.000   7.000   0.000
 C2   C1 #5      N1 #2      C8       37   3  10   3     2      -3.392     0.021   0.000   6.000   0.000
 C2   C3 #7      C4 #8      C5       37  37  37  37     0       0.190     0.000   0.000   7.000   0.000
 C2   C3 #7      C4 #8      H2       37  37  37   5     0    -179.898     0.000   0.000   7.000   0.000
 C2   C7 #11     C6 #10     C5       37  37  37  37     0       0.185     0.000   0.000   7.000   0.000
 C2   C7 #11     C6 #10     H4       37  37  37   5     0    -179.796     0.000   0.000   7.000   0.000
 C3   C2 #6      C7 #11     C6       37  37  37  37     0       0.003     0.000   0.000   7.000   0.000
 C3   C2 #6      C7 #11     C8       37  37  37   3     0    -179.330     0.001   0.000   7.000   0.000
 C3   C4 #8      C5 #9      C6       37  37  37  37     0      -0.004     0.000   0.000   7.000   0.000
 C3   C4 #8      C5 #9      H3       37  37  37   5     0     179.916     0.000   0.000   7.000   0.000
 C4   C3 #7      C2 #6      C7       37  37  37  37     0      -0.191     0.000   0.000   7.000   0.000
 C4   C5 #9      C6 #10     C7       37  37  37  37     0      -0.183     0.000   0.000   7.000   0.000
 C4   C5 #9      C6 #10     H4       37  37  37   5     0     179.798     0.000   0.000   7.000   0.000
 C5   C4 #8      C3 #7      H1       37  37  37   5     0    -179.797     0.000   0.000   7.000   0.000
 C5   C6 #10     C7 #11     C8       37  37  37   3     0     179.357     0.001   0.000   7.000   0.000
 C6   C5 #9      C4 #8      H2       37  37  37   5     0    -179.917     0.000   0.000   7.000   0.000
 C7   C2 #6      C3 #7      H1       37  37  37   5     0     179.796     0.000   0.000   7.000   0.000
 C7   C6 #10     C5 #9      H3       37  37  37   5     0     179.897     0.000   0.000   7.000   0.000
 C8   N1 #2      N2 #1      H5        3  10   8  23     0     -30.521     0.000   0.000   0.000   0.000
 C8   N1 #2      N2 #1      H6        3  10   8  23     0    -145.337     0.000   0.000   0.000   0.000
 C8   C7 #11     C6 #10     H4        3  37  37   5     0      -0.624     0.001   0.000   7.000   0.000
 H1   C3 #7      C4 #8      H2        5  37  37   5     0       0.115     0.000   0.000   7.000   0.000
 H2   C4 #8      C5 #9      H3        5  37  37   5     0       0.003     0.000   0.000   7.000   0.000
 H3   C5 #9      C6 #10     H4        5  37  37   5     0      -0.122     0.000   0.000   7.000   0.000

   TOTAL TORSION STRAIN ENERGY =     0.0954


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

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    60.230    15.042    30.677   -15.635    45.188     0.000

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 O1 #3      N2 #1       2.938    0.698    1.415   -0.717   34.633  3.805  0.067 
 O2 #4      N2 #1       2.938    0.698    1.415   -0.717   34.633  3.805  0.067 
 C1 #5      O2 #4       3.476   -0.040    0.186   -0.225  -21.896  3.776  0.066 
 C2 #6      N2 #1       3.620    0.019    0.338   -0.319   -4.264  4.115  0.069 
 C2 #6      O2 #4       3.473    0.004    0.270   -0.266   -3.473  3.916  0.061 
 C3 #7      N1 #2       3.617   -0.004    0.282   -0.286    1.131  4.055  0.068 
 C3 #7      O1 #3       3.047    0.566    1.186   -0.620    6.876  3.916  0.061 
 C4 #8      N1 #2       4.579   -0.047    0.014   -0.061    1.194  4.055  0.068 
 C4 #8      O1 #3       4.417   -0.043    0.013   -0.055    6.357  3.916  0.061 
 C4 #8      C1 #5       3.791   -0.045    0.177   -0.222   -5.289  4.095  0.067 
 C5 #9      N1 #2       4.579   -0.047    0.014   -0.061    1.194  4.055  0.068 
 C5 #9      O2 #4       4.417   -0.043    0.013   -0.055    6.357  3.916  0.061 
 C5 #9      C1 #5       4.196   -0.065    0.049   -0.114   -6.379  4.095  0.067 
 C5 #9      C2 #6       2.754    4.554    6.585   -2.031   -1.148  4.193  0.068 
 C6 #10     N1 #2       3.617   -0.004    0.282   -0.286    1.131  4.055  0.068 
 C6 #10     O2 #4       3.047    0.566    1.186   -0.620    6.876  3.916  0.061 
 C6 #10     C1 #5       3.632    0.004    0.297   -0.293   -5.518  4.095  0.067 
 C6 #10     C3 #7       2.848    3.284    4.927   -1.643    1.934  4.193  0.068 
 C7 #11     N2 #1       3.620    0.019    0.338   -0.319   -4.264  4.115  0.069 
 C7 #11     O1 #3       3.473    0.004    0.270   -0.266   -3.473  3.916  0.061 
 C7 #11     C4 #8       2.754    4.553    6.584   -2.031   -1.148  4.193  0.068 
 C8 #12     O1 #3       3.476   -0.040    0.186   -0.225  -21.896  3.776  0.066 
 C8 #12     C3 #7       3.632    0.004    0.297   -0.293   -5.518  4.095  0.067 
 C8 #12     C4 #8       4.196   -0.065    0.049   -0.114   -6.379  4.095  0.067 
 C8 #12     C5 #9       3.791   -0.045    0.177   -0.222   -5.289  4.095  0.067 
 H5 #13     C1 #5       3.194   -0.032    0.049   -0.081   15.028  3.299  0.033 
 H5 #13     C8 #12      2.537    0.362    0.721   -0.359   18.848  3.299  0.033 
 H6 #14     C1 #5       2.537    0.362    0.721   -0.359   18.848  3.299  0.033 
 H6 #14     C8 #12      3.194   -0.032    0.049   -0.081   15.028  3.299  0.033 
 H1 #15     O1 #3       2.909    0.003    0.161   -0.158   -9.597  3.280  0.036 
 H1 #15     C1 #5       2.893    0.177    0.418   -0.241    6.903  3.633  0.027 
 H1 #15     C5 #9       3.436   -0.009    0.084   -0.094   -1.607  3.793  0.025 
 H1 #15     C6 #10      3.933   -0.023    0.015   -0.039   -1.876  3.793  0.025 
 H1 #15     C7 #11      3.406   -0.005    0.094   -0.099    0.932  3.793  0.025 
 H2 #16     C2 #6       3.366    0.001    0.108   -0.107    0.943  3.793  0.025 
 H2 #16     C6 #10      3.423   -0.007    0.089   -0.096   -1.614  3.793  0.025 
 H2 #16     C7 #11      3.843   -0.024    0.021   -0.045    1.103  3.793  0.025 
 H2 #16     H1 #15      2.507    0.041    0.171   -0.130    2.192  2.970  0.022 
 H3 #17     C2 #6       3.843   -0.024    0.021   -0.045    1.103  3.793  0.025 
 H3 #17     C3 #7       3.423   -0.007    0.089   -0.096   -1.614  3.793  0.025 
 H3 #17     C7 #11      3.366    0.001    0.108   -0.107    0.943  3.793  0.025 
 H3 #17     H2 #16      2.481    0.054    0.193   -0.139    2.214  2.970  0.022 
 H4 #18     O2 #4       2.909    0.003    0.161   -0.158   -9.597  3.280  0.036 
 H4 #18     C2 #6       3.406   -0.005    0.094   -0.099    0.932  3.793  0.025 
 H4 #18     C3 #7       3.934   -0.023    0.015   -0.039   -1.876  3.793  0.025 
 H4 #18     C4 #8       3.436   -0.009    0.084   -0.094   -1.607  3.793  0.025 
 H4 #18     C8 #12      2.893    0.177    0.418   -0.241    6.903  3.633  0.027 
 H4 #18     H3 #17      2.507    0.041    0.171   -0.130    2.192  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


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

 New Subject Molecule:
                                                                       9832115511

 
 
 New Structure Name/Conformational Index: COYVIV

 RING  1 HAS   1 SUBRINGS
       PI PAIR ON O OR S           1
 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>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 S11 #1       44    C21 #2       63    N31 #3       66    N41 #4       66
 C51 #5       63    C61 #6       37    C71 #7       37    C81 #8       37
 C91 #9       37    C101 #10     37    C111 #11     37    N121 #12     40
 S131 #13     18    O141 #14     32    O151 #15     32    N161 #16     43
 C171 #17      1    H1 #18       28    H2 #19       28    H3 #20        5
 H4 #21        5    H5 #22        5    H6 #23        5    H7 #24       28
 H8 #25        5    H9 #26        5    H10 #27       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 S11 #1      STHI   C21 #2      C5A    N31 #3      N5B    N41 #4      N5B 
 C51 #5      C5A    C61 #6      CB     C71 #7      CB     C81 #8      CB  
 C91 #9      CB     C101 #10    CB     C111 #11    CB     N121 #12    NC=N
 S131 #13    SO2N   O141 #14    O2S    O151 #15    O2S    N161 #16    NSO2
 C171 #17    CR     H1 #18      HNCN   H2 #19      HNCN   H3 #20      HC  
 H4 #21      HC     H5 #22      HC     H6 #23      HC     H7 #24      HNSO
 H8 #25      HC     H9 #26      HC     H10 #27     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 S11 #1    -0.080    C21 #2     0.462    N31 #3    -0.338    N41 #4    -0.338
 C51 #5     0.325    C61 #6     0.053    C71 #7    -0.150    C81 #8    -0.150
 C91 #9    -0.150    C101 #10  -0.150    C111 #11  -0.009    N121 #12  -0.884
 S131 #13   1.447    O141 #14  -0.650    O151 #15  -0.650    N161 #16  -0.914
 C171 #17   0.356    H1 #18     0.400    H2 #19     0.400    H3 #20     0.150
 H4 #21     0.150    H5 #22     0.150    H6 #23     0.150    H7 #24     0.420
 H8 #25     0.000    H9 #26     0.000    H10 #27    0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 S11 #1     0.000    C21 #2     0.000    N31 #3     0.000    N41 #4     0.000
 C51 #5     0.000    C61 #6     0.000    C71 #7     0.000    C81 #8     0.000
 C91 #9     0.000    C101 #10   0.000    C111 #11   0.000    N121 #12   0.000
 S131 #13   0.000    O141 #14   0.000    O151 #15   0.000    N161 #16   0.000
 C171 #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
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)    -76.17420
 
 Bond Stretching          2.27912
 Angle Bending            7.25327
 Out-of-Plane Bending    -0.66988
 Stretch-Bend             0.23182
 Bond Torsion
     Rotatable Bonds     -0.22752
     Ring Bonds           0.18462
     Total Torsion       -0.04290
 Nonbonded
     vdW Repulsion       49.10412
     vdW Attraction     -29.74912
     Net vdW             19.35500
 Electrostatic         -104.58063
 
     RMS gradient =  2.86E-02 Kcal/A
 OPTIMOL>  # anal
 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
 ----------------------------------------------------------------------------------------
 S11 #1     C21 #2        44   63     0      1.719    1.717    0.002     0.001     3.589
 S11 #1     C51 #5        44   63     0      1.716    1.717   -0.001     0.000     3.589
 C21 #2     N31 #3        63   66     0      1.315    1.313    0.002     0.002     8.326
 C21 #2     N121 #12      63   40     0      1.348    1.348    0.000     0.000     6.733
 N31 #3     N41 #4        66   66     0      1.378    1.368    0.010     0.028     3.874
 N41 #4     C51 #5        66   63     0      1.318    1.313    0.005     0.012     8.326
 C51 #5     C61 #6        63   37     1      1.461    1.436    0.025     0.215     5.178
 C61 #6     C71 #7        37   37     0      1.407    1.374    0.033     0.404     5.573
 C61 #6     C111 #11      37   37     0      1.406    1.374    0.032     0.392     5.573
 C71 #7     C81 #8        37   37     0      1.397    1.374    0.023     0.208     5.573
 C71 #7     H3 #20        37    5     0      1.089    1.084    0.005     0.011     5.306
 C81 #8     C91 #9        37   37     0      1.392    1.374    0.018     0.127     5.573
 C81 #8     H4 #21        37    5     0      1.088    1.084    0.004     0.006     5.306
 C91 #9     C101 #10      37   37     0      1.394    1.374    0.020     0.154     5.573
 C91 #9     H5 #22        37    5     0      1.088    1.084    0.004     0.006     5.306
 C101 #10   C111 #11      37   37     0      1.404    1.374    0.030     0.335     5.573
 C101 #10   H6 #23        37    5     0      1.089    1.084    0.005     0.009     5.306
 C111 #11   S131 #13      37   18     0      1.783    1.770    0.013     0.040     3.281
 N121 #12   H1 #18        40   28     0      1.014    1.018   -0.004     0.008     6.576
 N121 #12   H2 #19        40   28     0      1.015    1.018   -0.003     0.004     6.576
 S131 #13   O141 #14      18   32     0      1.446    1.450   -0.004     0.014    10.748
 S131 #13   O151 #15      18   32     0      1.448    1.450   -0.002     0.004    10.748
 S131 #13   N161 #16      18   43     0      1.679    1.710   -0.031     0.245     3.301
 N161 #16   C171 #17      43    1     0      1.458    1.472   -0.014     0.055     3.971
 N161 #16   H7 #24        43   28     0      1.028    1.028    0.000     0.000     6.265
 C171 #17   H8 #25         1    5     0      1.093    1.093    0.000     0.000     4.766
 C171 #17   H9 #26         1    5     0      1.093    1.093    0.000     0.000     4.766
 C171 #17   H10 #27        1    5     0      1.094    1.093    0.001     0.000     4.766

      TOTAL BOND STRAIN ENERGY =     2.2791


 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
 -------------------------------------------------------------------------------------------------
 C21  S11 #1     C51   63   44   63    0      87.497     88.495     -0.998      0.043      1.962
 S11  C21 #2     N31   44   63   66    0     113.863    114.516     -0.653      0.008      0.854
 S11  C21 #2     N121  44   63   40    0     121.552    125.881     -4.329      0.399      0.943
 N31  C21 #2     N121  66   63   40    0     124.583    130.926     -6.343      0.866      0.940
 C21  N31 #3     N41   63   66   66    0     112.501    106.735      5.766      0.984      1.406
 N31  N41 #4     C51   66   66   63    0     112.018    106.735      5.283      0.828      1.406
 S11  C51 #5     N41   44   63   66    0     114.103    114.516     -0.413      0.003      0.854
 S11  C51 #5     C61   44   63   37    1     121.346    121.637     -0.291      0.002      0.915
 N41  C51 #5     C61   66   63   37    1     124.536    128.130     -3.594      0.253      0.871
 C51  C61 #6     C71   63   37   37    1     119.128    120.190     -1.062      0.022      0.894
 C51  C61 #6     C111  63   37   37    1     122.549    120.190      2.359      0.107      0.894
 C71  C61 #6     C111  37   37   37    0     118.263    119.977     -1.714      0.044      0.669
 C61  C71 #7     C81   37   37   37    0     120.958    119.977      0.981      0.014      0.669
 C61  C71 #7     H3    37   37    5    0     120.426    120.571     -0.145      0.000      0.563
 C81  C71 #7     H3    37   37    5    0     118.611    120.571     -1.960      0.048      0.563
 C71  C81 #8     C91   37   37   37    0     120.111    119.977      0.134      0.000      0.669
 C71  C81 #8     H4    37   37    5    0     119.945    120.571     -0.626      0.005      0.563
 C91  C81 #8     H4    37   37    5    0     119.944    120.571     -0.627      0.005      0.563
 C81  C91 #9     C101  37   37   37    0     119.937    119.977     -0.040      0.000      0.669
 C81  C91 #9     H5    37   37    5    0     120.073    120.571     -0.498      0.003      0.563
 C101 C91 #9     H5    37   37    5    0     119.989    120.571     -0.582      0.004      0.563
 C91  C101 #10   C111  37   37   37    0     120.056    119.977      0.079      0.000      0.669
 C91  C101 #10   H6    37   37    5    0     119.090    120.571     -1.481      0.027      0.563
 C111 C101 #10   H6    37   37    5    0     120.851    120.571      0.280      0.001      0.563
 C61  C111 #11   C101  37   37   37    0     120.671    119.977      0.694      0.007      0.669
 C61  C111 #11   S131  37   37   18    0     121.088    113.991      7.097      1.080      1.029
 C101 C111 #11   S131  37   37   18    0     118.161    113.991      4.170      0.381      1.029
 C21  N121 #12   H1    63   40   28    0     116.606    116.188      0.418      0.003      0.670
 C21  N121 #12   H2    63   40   28    0     114.714    116.188     -1.474      0.032      0.670
 H1   N121 #12   H2    28   40   28    0     112.794    109.160      3.634      0.158      0.560
 C111 S131 #13   O141  37   18   32    0     107.380    105.280      2.100      0.143      1.497
 C111 S131 #13   O151  37   18   32    0     107.715    105.280      2.435      0.191      1.497
 C111 S131 #13   N161  37   18   43    0     103.757     99.200      4.557      0.624      1.416
 O141 S131 #13   O151  32   18   32    0     120.982    120.924      0.058      0.000      1.569
 O141 S131 #13   N161  32   18   43    0     108.194    108.548     -0.354      0.004      1.569
 O151 S131 #13   N161  32   18   43    0     107.520    108.548     -1.028      0.037      1.569
 S131 N161 #16   C171  18   43    1    0     118.909    115.011      3.898      0.362      1.116
 S131 N161 #16   H7    18   43   28    0     112.214    116.881     -4.667      0.310      0.628
 C171 N161 #16   H7     1   43   28    0     116.207    113.739      2.468      0.085      0.646
 N161 C171 #17   H8    43    1    5    0     111.657    109.083      2.574      0.099      0.692
 N161 C171 #17   H9    43    1    5    0     110.595    109.083      1.512      0.034      0.692
 N161 C171 #17   H10   43    1    5    0     108.774    109.083     -0.309      0.001      0.692
 H8   C171 #17   H9     5    1    5    0     109.969    108.836      1.133      0.014      0.516
 H8   C171 #17   H10    5    1    5    0     107.805    108.836     -1.031      0.012      0.516
 H9   C171 #17   H10    5    1    5    0     107.918    108.836     -0.918      0.010      0.516

     TOTAL ANGLE STRAIN ENERGY =     7.2533


 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
 -------------------------------------------------------------------------------------------------
 C21  S11 #1     C51   63   44   63    0      87.497     -0.998      0.002     -0.002      0.591
 C51  S11 #1     C21   63   44   63    0      87.497     -0.998     -0.001      0.001      0.591
 S11  C21 #2     N31   44   63   66    0     113.863     -0.653      0.002     -0.001      0.542
 N31  C21 #2     S11   66   63   44    0     113.863     -0.653      0.002     -0.001      0.365
 S11  C21 #2     N121  44   63   40    0     121.552     -4.329      0.002     -0.009      0.500
 N121 C21 #2     S11   40   63   44    0     121.552     -4.329      0.000      0.001      0.300
 N31  C21 #2     N121  66   63   40    0     124.583     -6.343      0.002     -0.009      0.300
 N121 C21 #2     N31   40   63   66    0     124.583     -6.343      0.000      0.002      0.300
 C21  N31 #3     N41   63   66   66    0     112.501      5.766      0.002      0.006      0.234
 N41  N31 #3     C21   66   66   63    0     112.501      5.766      0.010      0.011      0.077
 N31  N41 #4     C51   66   66   63    0     112.018      5.283      0.010      0.010      0.077
 C51  N41 #4     N31   63   66   66    0     112.018      5.283      0.005      0.014      0.234
 S11  C51 #5     N41   44   63   66    0     114.103     -0.413     -0.001      0.000      0.542
 N41  C51 #5     S11   66   63   44    0     114.103     -0.413      0.005     -0.002      0.365
 S11  C51 #5     C61   44   63   37    1     121.346     -0.291     -0.001      0.000      0.500
 C61  C51 #5     S11   37   63   44    1     121.346     -0.291      0.025     -0.005      0.300
 N41  C51 #5     C61   66   63   37    1     124.536     -3.594      0.005     -0.012      0.300
 C61  C51 #5     N41   37   63   66    1     124.536     -3.594      0.025     -0.067      0.300
 C51  C61 #6     C71   63   37   37    2     119.128     -1.062      0.025     -0.020      0.300
 C71  C61 #6     C51   37   37   63    2     119.128     -1.062      0.033     -0.026      0.300
 C51  C61 #6     C111  63   37   37    2     122.549      2.359      0.025      0.044      0.300
 C111 C61 #6     C51   37   37   63    2     122.549      2.359      0.032      0.057      0.300
 C71  C61 #6     C111  37   37   37    0     118.263     -1.714      0.033      0.058     -0.411
 C111 C61 #6     C71   37   37   37    0     118.263     -1.714      0.032      0.057     -0.411
 C61  C71 #7     C81   37   37   37    0     120.958      0.981      0.033     -0.033     -0.411
 C81  C71 #7     C61   37   37   37    0     120.958      0.981      0.023     -0.024     -0.411
 C61  C71 #7     H3    37   37    5    0     120.426     -0.145      0.033     -0.003      0.250
 H3   C71 #7     C61    5   37   37    0     120.426     -0.145      0.005     -0.001      0.279
 C81  C71 #7     H3    37   37    5    0     118.611     -1.960      0.023     -0.029      0.250
 H3   C71 #7     C81    5   37   37    0     118.611     -1.960      0.005     -0.007      0.279
 C71  C81 #8     C91   37   37   37    0     120.111      0.134      0.023     -0.003     -0.411
 C91  C81 #8     C71   37   37   37    0     120.111      0.134      0.018     -0.003     -0.411
 C71  C81 #8     H4    37   37    5    0     119.945     -0.626      0.023     -0.009      0.250
 H4   C81 #8     C71    5   37   37    0     119.945     -0.626      0.004     -0.002      0.279
 C91  C81 #8     H4    37   37    5    0     119.944     -0.627      0.018     -0.007      0.250
 H4   C81 #8     C91    5   37   37    0     119.944     -0.627      0.004     -0.002      0.279
 C81  C91 #9     C101  37   37   37    0     119.937     -0.040      0.018      0.001     -0.411
 C101 C91 #9     C81   37   37   37    0     119.937     -0.040      0.020      0.001     -0.411
 C81  C91 #9     H5    37   37    5    0     120.073     -0.498      0.018     -0.006      0.250
 H5   C91 #9     C81    5   37   37    0     120.073     -0.498      0.004     -0.001      0.279
 C101 C91 #9     H5    37   37    5    0     119.989     -0.582      0.020     -0.007      0.250
 H5   C91 #9     C101   5   37   37    0     119.989     -0.582      0.004     -0.002      0.279
 C91  C101 #10   C111  37   37   37    0     120.056      0.079      0.020     -0.002     -0.411
 C111 C101 #10   C91   37   37   37    0     120.056      0.079      0.030     -0.002     -0.411
 C91  C101 #10   H6    37   37    5    0     119.090     -1.481      0.020     -0.019      0.250
 H6   C101 #10   C91    5   37   37    0     119.090     -1.481      0.005     -0.005      0.279
 C111 C101 #10   H6    37   37    5    0     120.851      0.280      0.030      0.005      0.250
 H6   C101 #10   C111   5   37   37    0     120.851      0.280      0.005      0.001      0.279
 C61  C111 #11   C101  37   37   37    0     120.671      0.694      0.032     -0.023     -0.411
 C101 C111 #11   C61   37   37   37    0     120.671      0.694      0.030     -0.021     -0.411
 C61  C111 #11   S131  37   37   18    0     121.088      7.097      0.032      0.173      0.300
 S131 C111 #11   C61   18   37   37    0     121.088      7.097      0.013      0.118      0.500
 C101 C111 #11   S131  37   37   18    0     118.161      4.170      0.030      0.094      0.300
 S131 C111 #11   C101  18   37   37    0     118.161      4.170      0.013      0.069      0.500
 C21  N121 #12   H1    63   40   28    0     116.606      0.418      0.000      0.000      0.300
 H1   N121 #12   C21   28   40   63    0     116.606      0.418     -0.004      0.000      0.100
 C21  N121 #12   H2    63   40   28    0     114.714     -1.474      0.000      0.000      0.300
 H2   N121 #12   C21   28   40   63    0     114.714     -1.474     -0.003      0.001      0.100
 H1   N121 #12   H2    28   40   28    0     112.794      3.634     -0.004     -0.004      0.094
 H2   N121 #12   H1    28   40   28    0     112.794      3.634     -0.003     -0.002      0.094
 C111 S131 #13   O141  37   18   32    0     107.380      2.100      0.013      0.021      0.300
 O141 S131 #13   C111  32   18   37    0     107.380      2.100     -0.004     -0.007      0.300
 C111 S131 #13   O151  37   18   32    0     107.715      2.435      0.013      0.024      0.300
 O151 S131 #13   C111  32   18   37    0     107.715      2.435     -0.002     -0.004      0.300
 C111 S131 #13   N161  37   18   43    0     103.757      4.557      0.013      0.046      0.300
 N161 S131 #13   C111  43   18   37    0     103.757      4.557     -0.031     -0.107      0.300
 O141 S131 #13   O151  32   18   32    0     120.982      0.058     -0.004      0.000      0.404
 O151 S131 #13   O141  32   18   32    0     120.982      0.058     -0.002      0.000      0.404
 O141 S131 #13   N161  32   18   43    0     108.194     -0.354     -0.004      0.001      0.384
 N161 S131 #13   O141  43   18   32    0     108.194     -0.354     -0.031      0.008      0.281
 O151 S131 #13   N161  32   18   43    0     107.520     -1.028     -0.002      0.002      0.384
 N161 S131 #13   O151  43   18   32    0     107.520     -1.028     -0.031      0.023      0.281
 S131 N161 #16   C171  18   43    1    0     118.909      3.898     -0.031     -0.152      0.500
 C171 N161 #16   S131   1   43   18    0     118.909      3.898     -0.014     -0.040      0.300
 S131 N161 #16   H7    18   43   28    0     112.214     -4.667     -0.031      0.128      0.350
 H7   N161 #16   S131  28   43   18    0     112.214     -4.667      0.000      0.000      0.050
 C171 N161 #16   H7     1   43   28    0     116.207      2.468     -0.014     -0.025      0.300
 H7   N161 #16   C171  28   43    1    0     116.207      2.468      0.000      0.000      0.100
 N161 C171 #17   H8    43    1    5    0     111.657      2.574     -0.014     -0.026      0.300
 H8   C171 #17   N161   5    1   43    0     111.657      2.574      0.000      0.000      0.100
 N161 C171 #17   H9    43    1    5    0     110.595      1.512     -0.014     -0.016      0.300
 H9   C171 #17   N161   5    1   43    0     110.595      1.512      0.000      0.000      0.100
 N161 C171 #17   H10   43    1    5    0     108.774     -0.309     -0.014      0.003      0.300
 H10  C171 #17   N161   5    1   43    0     108.774     -0.309      0.001      0.000      0.100
 H8   C171 #17   H9     5    1    5    0     109.969      1.133      0.000      0.000      0.115
 H9   C171 #17   H8     5    1    5    0     109.969      1.133      0.000      0.000      0.115
 H8   C171 #17   H10    5    1    5    0     107.805     -1.031      0.000      0.000      0.115
 H10  C171 #17   H8     5    1    5    0     107.805     -1.031      0.001      0.000      0.115
 H9   C171 #17   H10    5    1    5    0     107.918     -0.918      0.000      0.000      0.115
 H10  C171 #17   H9     5    1    5    0     107.918     -0.918      0.001      0.000      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.2318


 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  C21  N31  N121 #12      44 63 66 40        -0.420       0.000      0.050
 S11  C21  N121 N31 #3        44 63 40 66         0.451       0.000      0.050
 N31  C21  N121 S11 #1        66 63 40 44        -0.467       0.000      0.050
 S11  C51  N41  C61 #6        44 63 66 37         1.123       0.001      0.050
 S11  C51  C61  N41 #4        44 63 37 66        -1.200       0.002      0.050
 N41  C51  C61  S11 #1        66 63 37 44         1.244       0.002      0.050
 C51  C61  C71  C111 #11      63 37 37 37         2.426       0.005      0.035
 C51  C61  C111 C71 #7        63 37 37 37        -2.515       0.005      0.035
 C71  C61  C111 C51 #5        37 37 37 63         2.406       0.004      0.035
 C61  C71  C81  H3 #20        37 37 37  5        -0.683       0.000      0.015
 C61  C71  H3   C81 #8        37 37  5 37         0.679       0.000      0.015
 C81  C71  H3   C61 #6        37 37  5 37        -0.667       0.000      0.015
 C71  C81  C91  H4 #21        37 37 37  5        -0.131       0.000      0.015
 C71  C81  H4   C91 #9        37 37  5 37         0.131       0.000      0.015
 C91  C81  H4   C71 #7        37 37  5 37        -0.131       0.000      0.015
 C81  C91  C101 H5 #22        37 37 37  5         0.282       0.000      0.015
 C81  C91  H5   C101 #10      37 37  5 37        -0.282       0.000      0.015
 C101 C91  H5   C81 #8        37 37  5 37         0.282       0.000      0.015
 C91  C101 C111 H6 #23        37 37 37  5         0.499       0.000      0.015
 C91  C101 H6   C111 #11      37 37  5 37        -0.495       0.000      0.015
 C111 C101 H6   C91 #9        37 37  5 37         0.503       0.000      0.015
 C61  C111 C101 S131 #13      37 37 37 18        -2.830       0.006      0.035
 C61  C111 S131 C101 #10      37 37 18 37         2.842       0.006      0.035
 C101 C111 S131 C61 #6        37 37 18 37        -2.761       0.006      0.035
 C21  N121 H1   H2 #19        63 40 28 28        39.939      -0.245     -0.007
 C21  N121 H2   H1 #18        63 40 28 28       -39.188      -0.236     -0.007
 H1   N121 H2   C21 #2        28 40 28 63        38.508      -0.228     -0.007
 S131 N161 C171 H7 #24        18 43  1 28        36.171       0.000      0.000
 S131 N161 H7   C171 #17      18 43 28  1       -33.923       0.000      0.000
 C171 N161 H7   S131 #13       1 43 28 18        35.159       0.000      0.000

     TOTAL OUT-OF-PLANE STRAIN ENERGY =    -0.6699


 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
 ------------------------------------------------------------------------------------------------------
 S11  C21 #2     N31 #3     N41      44  63  66  66     0       0.490     0.001   0.000   7.000   0.000
 S11  C21 #2     N121 #12   H1       44  63  40  28     0     -25.643     0.674   0.000   3.600   0.000
 S11  C21 #2     N121 #12   H2       44  63  40  28     0    -160.676     0.394   0.000   3.600   0.000
 S11  C51 #5     N41 #4     N31      44  63  66  66     0      -1.273     0.003   0.000   7.000   0.000
 S11  C51 #5     C61 #6     C71      44  63  37  37     1     -65.993     1.502   0.000   1.800   0.000
 S11  C51 #5     C61 #6     C111     44  63  37  37     1     116.886     1.432   0.000   1.800   0.000
 C21  S11 #1     C51 #5     N41      63  44  63  66     0       1.278     0.003   0.000   7.000   0.000
 C21  S11 #1     C51 #5     C61      63  44  63  37     0    -177.407     0.014   0.000   7.000   0.000
 C21  N31 #3     N41 #4     C51      63  66  66  63     0       0.498     0.001   0.000   7.000   0.000
 N31  C21 #2     S11 #1     C51      66  63  44  63     0      -0.982     0.002   0.000   7.000   0.000
 N31  C21 #2     N121 #12   H1       66  63  40  28     0     153.809     0.701   0.000   3.600   0.000
 N31  C21 #2     N121 #12   H2       66  63  40  28     0      18.776     0.373   0.000   3.600   0.000
 N31  N41 #4     C51 #5     C61      66  66  63  37     0     177.364     0.015   0.000   7.000   0.000
 N41  N31 #3     C21 #2     N121     66  66  63  40     0    -178.999     0.002   0.000   7.000   0.000
 N41  C51 #5     C61 #6     C71      66  63  37  37     1     115.464     1.467   0.000   1.800   0.000
 N41  C51 #5     C61 #6     C111     66  63  37  37     1     -61.657     1.394   0.000   1.800   0.000
 C51  S11 #1     C21 #2     N121     63  44  63  40     0     178.524     0.005   0.000   7.000   0.000
 C51  C61 #6     C71 #7     C81      63  37  37  37     0    -177.760     0.011   0.000   7.000   0.000
 C51  C61 #6     C71 #7     H3       63  37  37   5     0       1.448     0.004   0.000   7.000   0.000
 C51  C61 #6     C111 #11   C101     63  37  37  37     0     177.899     0.009   0.000   7.000   0.000
 C51  C61 #6     C111 #11   S131     63  37  37  18     0      -5.406     0.062   0.000   7.000   0.000
 C61  C71 #7     C81 #8     C91      37  37  37  37     0       0.159     0.000   0.000   7.000   0.000
 C61  C71 #7     C81 #8     H4       37  37  37   5     0    -179.993     0.000   0.000   7.000   0.000
 C61  C111 #11   C101 #10   C91      37  37  37  37     0      -0.641     0.001   0.000   7.000   0.000
 C61  C111 #11   C101 #10   H6       37  37  37   5     0     178.778     0.003   0.000   7.000   0.000
 C61  C111 #11   S131 #13   O141     37  37  18  32     0     -45.791    -0.723  -0.173  -0.965  -0.610
 C61  C111 #11   S131 #13   O151     37  37  18  32     0    -177.567    -0.004  -0.173  -0.965  -0.610
 C61  C111 #11   S131 #13   N161     37  37  18  43     0      68.632    -1.373   0.228  -1.741  -0.371
 C71  C61 #6     C111 #11   C101     37  37  37  37     0       0.754     0.001   0.000   7.000   0.000
 C71  C61 #6     C111 #11   S131     37  37  37  18     0     177.449     0.014   0.000   7.000   0.000
 C71  C81 #8     C91 #9     C101     37  37  37  37     0      -0.030     0.000   0.000   7.000   0.000
 C71  C81 #8     C91 #9     H5       37  37  37   5     0    -179.704     0.000   0.000   7.000   0.000
 C81  C71 #7     C61 #6     C111     37  37  37  37     0      -0.515     0.001   0.000   7.000   0.000
 C81  C91 #9     C101 #10   C111     37  37  37  37     0       0.269     0.000   0.000   7.000   0.000
 C81  C91 #9     C101 #10   H6       37  37  37   5     0    -179.160     0.002   0.000   7.000   0.000
 C91  C81 #8     C71 #7     H3       37  37  37   5     0    -179.063     0.002   0.000   7.000   0.000
 C91  C101 #10   C111 #11   S131     37  37  37  18     0    -177.431     0.014   0.000   7.000   0.000
 C101 C91 #9     C81 #8     H4       37  37  37   5     0    -179.878     0.000   0.000   7.000   0.000
 C101 C111 #11   S131 #13   O141     37  37  18  32     0     130.985    -1.141  -0.173  -0.965  -0.610
 C101 C111 #11   S131 #13   O151     37  37  18  32     0      -0.792    -0.783  -0.173  -0.965  -0.610
 C101 C111 #11   S131 #13   N161     37  37  18  43     0    -114.592    -1.737   0.228  -1.741  -0.371
 C111 C61 #6     C71 #7     H3       37  37  37   5     0     178.693     0.004   0.000   7.000   0.000
 C111 C101 #10   C91 #9     H5       37  37  37   5     0     179.943     0.000   0.000   7.000   0.000
 C111 S131 #13   N161 #16   C171     37  18  43   1     0      61.023    -1.383  -1.139  -0.703   1.088
 C111 S131 #13   N161 #16   H7       37  18  43  28     0     -79.370    -3.270  -2.014  -1.646  -2.068
 S131 C111 #11   C101 #10   H6       18  37  37   5     0       1.988     0.008   0.000   7.000   0.000
 S131 N161 #16   C171 #17   H8       18  43   1   5     0      45.544    -0.164   0.357  -0.918   0.000
 S131 N161 #16   C171 #17   H9       18  43   1   5     0     -77.260    -0.655   0.357  -0.918   0.000
 S131 N161 #16   C171 #17   H10      18  43   1   5     0     164.390    -0.060   0.357  -0.918   0.000
 O141 S131 #13   N161 #16   C171     32  18  43   1     0     174.863     0.041   1.588   1.499   1.410
 O141 S131 #13   N161 #16   H7       32  18  43  28     0      34.470     0.591   0.528   0.342   0.000
 O151 S131 #13   N161 #16   C171     32  18  43   1     0     -52.917     2.275   1.588   1.499   1.410
 O151 S131 #13   N161 #16   H7       32  18  43  28     0     166.690     0.025   0.528   0.342   0.000
 H3   C71 #7     C81 #8     H4        5  37  37   5     0       0.785     0.001   0.000   7.000   0.000
 H4   C81 #8     C91 #9     H5        5  37  37   5     0       0.448     0.000   0.000   7.000   0.000
 H5   C91 #9     C101 #10   H6        5  37  37   5     0       0.515     0.001   0.000   7.000   0.000
 H7   N161 #16   C171 #17   H8       28  43   1   5     0    -175.590     0.006  -0.249   0.382   0.343
 H7   N161 #16   C171 #17   H9       28  43   1   5     0      61.606     0.113  -0.249   0.382   0.343
 H7   N161 #16   C171 #17   H10      28  43   1   5     0     -56.744     0.077  -0.249   0.382   0.343

   TOTAL TORSION STRAIN ENERGY =    -0.0429


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

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
   -85.453    19.355    49.104   -29.749  -104.581    -0.228

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C61 #6     C21 #2      3.814   -0.030    0.222   -0.251    1.579  4.193  0.068 
 C61 #6     N31 #3      3.638   -0.038    0.179   -0.217   -1.210  3.955  0.063 
 C71 #7     S11 #1      3.380    1.008    2.256   -1.248    0.871  4.286  0.134 
 C71 #7     C21 #2      4.623   -0.052    0.019   -0.072   -4.926  4.193  0.068 
 C71 #7     N41 #4      3.493    0.011    0.294   -0.283    3.565  3.955  0.063 
 C81 #8     S11 #1      4.695   -0.106    0.041   -0.147    0.840  4.286  0.134 
 C81 #8     C51 #5      3.764   -0.014    0.261   -0.274   -3.185  4.193  0.068 
 C91 #9     C51 #5      4.279   -0.066    0.052   -0.119   -3.741  4.193  0.068 
 C91 #9     C61 #6      2.819    3.635    5.387   -1.752   -0.690  4.193  0.068 
 C101 #10   S11 #1      5.044   -0.076    0.016   -0.092    0.782  4.286  0.134 
 C101 #10   N41 #4      4.504   -0.042    0.012   -0.054    3.698  3.955  0.063 
 C101 #10   C51 #5      3.795   -0.024    0.236   -0.260   -3.159  4.193  0.068 
 C101 #10   C71 #7      2.789    4.044    5.921   -1.877    1.974  4.193  0.068 
 C111 #11   S11 #1      3.847   -0.027    0.514   -0.541    0.046  4.286  0.134 
 C111 #11   C21 #2      4.757   -0.046    0.013   -0.059   -0.287  4.193  0.068 
 C111 #11   N31 #3      4.425   -0.046    0.015   -0.060    0.226  3.955  0.063 
 C111 #11   N41 #4      3.186    0.332    0.845   -0.513    0.234  3.955  0.063 
 C111 #11   C81 #8      2.792    4.001    5.866   -1.865    0.118  4.193  0.068 
 N121 #12   N41 #4      3.532   -0.056    0.158   -0.214   20.782  3.767  0.070 
 N121 #12   C51 #5      3.703   -0.034    0.212   -0.245  -19.071  4.055  0.068 
 S131 #13   S11 #1      4.313   -0.251    0.185   -0.435   -8.810  4.203  0.258 
 S131 #13   C21 #2      4.778   -0.080    0.018   -0.098   45.993  4.100  0.133 
 S131 #13   N31 #3      4.313   -0.093    0.028   -0.121  -37.236  3.830  0.132 
 S131 #13   N41 #4      3.328    0.088    0.748   -0.660  -48.087  3.830  0.132 
 S131 #13   C51 #5      3.130    1.639    3.174   -1.535   36.847  4.100  0.133 
 S131 #13   C71 #7      4.075   -0.133    0.144   -0.278  -13.104  4.100  0.133 
 S131 #13   C81 #8      4.573   -0.098    0.032   -0.130  -15.589  4.100  0.133 
 S131 #13   C91 #9      4.047   -0.133    0.157   -0.290  -13.193  4.100  0.133 
 O141 #14   S11 #1      3.614    0.008    0.533   -0.525    4.713  4.075  0.120 
 O141 #14   C21 #2      4.043   -0.063    0.049   -0.111  -24.368  3.955  0.064 
 O141 #14   N31 #3      3.890   -0.063    0.029   -0.092   18.521  3.620  0.074 
 O141 #14   N41 #4      3.295   -0.033    0.240   -0.274   21.814  3.620  0.074 
 O141 #14   C51 #5      2.983    0.933    1.733   -0.800  -23.140  3.955  0.064 
 O141 #14   C61 #6      3.113    0.502    1.111   -0.609   -2.713  3.955  0.064 
 O141 #14   C71 #7      4.448   -0.046    0.014   -0.060    7.198  3.955  0.064 
 O141 #14   C101 #10    3.736   -0.054    0.132   -0.187    6.414  3.955  0.064 
 O151 #15   C51 #5      4.524   -0.042    0.011   -0.053  -15.342  3.955  0.064 
 O151 #15   C61 #6      3.921   -0.064    0.072   -0.136   -2.161  3.955  0.064 
 O151 #15   C91 #9      4.280   -0.054    0.023   -0.077    7.477  3.955  0.064 
 O151 #15   C101 #10    2.890    1.394    2.373   -0.980    8.260  3.955  0.064 
 N161 #16   S11 #1      4.703   -0.090    0.026   -0.117    5.107  4.162  0.130 
 N161 #16   C21 #2      4.630   -0.045    0.012   -0.057  -29.960  4.055  0.068 
 N161 #16   N31 #3      3.747   -0.070    0.075   -0.146   27.019  3.767  0.070 
 N161 #16   N41 #4      2.805    1.201    2.149   -0.948   35.929  3.767  0.070 
 N161 #16   C51 #5      3.281    0.329    0.866   -0.537  -29.609  4.055  0.068 
 N161 #16   C61 #6      3.337    0.236    0.717   -0.481   -3.560  4.055  0.068 
 N161 #16   C71 #7      4.623   -0.045    0.012   -0.057    9.740  4.055  0.068 
 N161 #16   C101 #10    3.737   -0.042    0.189   -0.231    9.014  4.055  0.068 
 C171 #17   N41 #4      3.594   -0.058    0.134   -0.192  -10.959  3.795  0.067 
 C171 #17   C51 #5      4.132   -0.066    0.056   -0.122    9.183  4.075  0.067 
 C171 #17   C61 #6      3.903   -0.061    0.115   -0.176    1.584  4.075  0.067 
 C171 #17   C101 #10    3.832   -0.054    0.145   -0.199   -4.564  4.075  0.067 
 C171 #17   C111 #11    3.221    0.485    1.097   -0.612   -0.244  4.075  0.067 
 C171 #17   O141 #14    3.879   -0.068    0.052   -0.120  -14.655  3.795  0.069 
 C171 #17   O151 #15    3.060    0.358    0.917   -0.559  -18.518  3.795  0.069 
 H1 #18     S11 #1      2.805   -0.030    0.028   -0.058   -2.791  2.793  0.030 
 H2 #19     N31 #3      2.544   -0.018    0.014   -0.032  -12.982  2.494  0.018 
 H3 #20     S11 #1      3.222    0.167    0.490   -0.323   -1.218  3.929  0.044 
 H3 #20     N41 #4      3.664   -0.027    0.011   -0.039   -4.534  3.368  0.034 
 H3 #20     C51 #5      2.691    0.750    1.202   -0.452    4.431  3.793  0.025 
 H3 #20     C91 #9      3.394   -0.003    0.098   -0.101   -1.627  3.793  0.025 
 H3 #20     C101 #10    3.878   -0.024    0.018   -0.043   -1.902  3.793  0.025 
 H3 #20     C111 #11    3.410   -0.006    0.092   -0.098   -0.097  3.793  0.025 
 H4 #21     C61 #6      3.423   -0.007    0.088   -0.096    0.570  3.793  0.025 
 H4 #21     C101 #10    3.398   -0.004    0.097   -0.101   -1.625  3.793  0.025 
 H4 #21     C111 #11    3.880   -0.024    0.018   -0.042   -0.114  3.793  0.025 
 H4 #21     H3 #20      2.462    0.064    0.210   -0.146    2.231  2.970  0.022 
 H5 #22     C61 #6      3.907   -0.024    0.017   -0.040    0.667  3.793  0.025 
 H5 #22     C71 #7      3.404   -0.005    0.095   -0.100   -1.623  3.793  0.025 
 H5 #22     C111 #11    3.410   -0.006    0.093   -0.098   -0.097  3.793  0.025 
 H5 #22     H4 #21      2.480    0.054    0.193   -0.139    2.215  2.970  0.022 
 H6 #23     C61 #6      3.432   -0.009    0.086   -0.094    0.569  3.793  0.025 
 H6 #23     C71 #7      3.877   -0.024    0.019   -0.043   -1.902  3.793  0.025 
 H6 #23     C81 #8      3.393   -0.003    0.098   -0.102   -1.628  3.793  0.025 
 H6 #23     S131 #13    2.876    0.403    0.906   -0.503   18.477  3.643  0.054 
 H6 #23     O151 #15    2.457    0.759    1.288   -0.529  -12.913  3.368  0.034 
 H6 #23     H5 #22      2.467    0.061    0.205   -0.144    2.226  2.970  0.022 
 H7 #24     N41 #4      1.998    0.105    0.257   -0.153  -23.020  2.494  0.018 
 H7 #24     C51 #5      2.772    0.134    0.371   -0.237   16.065  3.403  0.031 
 H7 #24     C61 #6      3.262   -0.029    0.054   -0.083    2.232  3.403  0.031 
 H7 #24     C111 #11    3.083   -0.012    0.108   -0.119   -0.300  3.403  0.031 
 H8 #25     C101 #10    3.724   -0.024    0.031   -0.055    0.000  3.793  0.025 
 H8 #25     C111 #11    3.460   -0.012    0.078   -0.089    0.000  3.793  0.025 
 H8 #25     S131 #13    2.872    0.412    0.919   -0.507    0.000  3.643  0.054 
 H8 #25     O151 #15    2.677    0.229    0.535   -0.306    0.000  3.368  0.034 
 H9 #26     N41 #4      3.357   -0.034    0.035   -0.069    0.000  3.368  0.034 
 H9 #26     C51 #5      3.802   -0.025    0.024   -0.048    0.000  3.793  0.025 
 H9 #26     C61 #6      3.430   -0.008    0.086   -0.095    0.000  3.793  0.025 
 H9 #26     C101 #10    3.498   -0.015    0.068   -0.083    0.000  3.793  0.025 
 H9 #26     C111 #11    2.978    0.199    0.435   -0.236    0.000  3.793  0.025 
 H9 #26     S131 #13    3.097    0.085    0.397   -0.312    0.000  3.643  0.054 
 H9 #26     O151 #15    3.617   -0.029    0.014   -0.043    0.000  3.368  0.034 
 H9 #26     H7 #24      2.505   -0.004    0.082   -0.086    0.000  2.792  0.021 
 H10 #27    S131 #13    3.611   -0.054    0.061   -0.115    0.000  3.643  0.054 
 H10 #27    H7 #24      2.450    0.007    0.106   -0.099    0.000  2.792  0.021 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


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

 New Subject Molecule:
                                                                       9832115511

 
 
 New Structure Name/Conformational Index: CUBTUO

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

 RING  2 HAS   1 SUBRINGS
      PI PAIR ON SP2-N           2
 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>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 N1 #1        81    N2 #2        81    C1 #3        37    C2 #4        37
 C3 #5        37    C4 #6        37    C5 #7        37    C6 #8        37
 C7 #9         1    C8 #10       78    C9 #11       80    C10 #12      78
 C11 #13       1    C12 #14       1    H1 #15        5    H2 #16        5
 H3 #17       36    H4 #18        5    H5 #19       36    H6 #20        5
 H7 #21        5    H8 #22        5    H9 #23        5    H10 #24       5
 H11 #25       5    H12 #26       5    H13 #27       5    H14 #28       5
 H15 #29       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 N1 #1       NIM+   N2 #2       NIM+   C1 #3       CB     C2 #4       CB  
 C3 #5       CB     C4 #6       CB     C5 #7       CB     C6 #8       CB  
 C7 #9       CR     C8 #10      C5     C9 #11      CIM+   C10 #12     C5  
 C11 #13     CR     C12 #14     CR     H1 #15      HC     H2 #16      HC  
 H3 #17      HIM+   H4 #18      HC     H5 #19      HIM+   H6 #20      HC  
 H7 #21      HC     H8 #22      HC     H9 #23      HC     H10 #24     HC  
 H11 #25     HC     H12 #26     HC     H13 #27     HC     H14 #28     HC  
 H15 #29     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 N1 #1     -0.700    N2 #2     -0.700    C1 #3     -0.143    C2 #4     -0.143
 C3 #5     -0.143    C4 #6     -0.150    C5 #7     -0.150    C6 #8     -0.150
 C7 #9      0.311    C8 #10     0.182    C9 #11     0.650    C10 #12    0.200
 C11 #13    0.143    C12 #14    0.143    H1 #15     0.150    H2 #16     0.150
 H3 #17     0.450    H4 #18     0.150    H5 #19     0.450    H6 #20     0.150
 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    H14 #28    0.000
 H15 #29    0.150
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 N1 #1      0.500    N2 #2      0.500    C1 #3      0.000    C2 #4      0.000
 C3 #5      0.000    C4 #6      0.000    C5 #7      0.000    C6 #8      0.000
 C7 #9      0.000    C8 #10     0.000    C9 #11     0.000    C10 #12    0.000
 C11 #13    0.000    C12 #14    0.000    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    H14 #28    0.000
 H15 #29    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     62.99488
 
 Bond Stretching          3.30985
 Angle Bending            3.06400
 Out-of-Plane Bending     0.03743
 Stretch-Bend             0.25015
 Bond Torsion
     Rotatable Bonds      0.13128
     Ring Bonds           0.11130
     Total Torsion        0.24258
 Nonbonded
     vdW Repulsion       49.16483
     vdW Attraction     -26.73124
     Net vdW             22.43358
 Electrostatic           33.65729
 
     RMS gradient =  2.10E-02 Kcal/A
 OPTIMOL>  # anal
 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      C8 #10        81   78     0      1.395    1.381    0.014     0.070     5.046
 N1 #1      C9 #11        81   80     0      1.333    1.335   -0.002     0.003     8.237
 N1 #1      H3 #17        81   36     0      1.021    1.016    0.005     0.013     6.980
 N2 #2      C9 #11        81   80     0      1.335    1.335    0.000     0.000     8.237
 N2 #2      C10 #12       81   78     0      1.378    1.381   -0.003     0.004     5.046
 N2 #2      H5 #19        81   36     0      1.018    1.016    0.002     0.002     6.980
 C1 #3      C2 #4         37   37     0      1.419    1.374    0.045     0.735     5.573
 C1 #3      C6 #8         37   37     0      1.407    1.374    0.033     0.417     5.573
 C1 #3      C7 #9         37    1     0      1.515    1.486    0.029     0.281     4.957
 C2 #4      C3 #5         37   37     0      1.415    1.374    0.041     0.634     5.573
 C2 #4      C11 #13       37    1     0      1.511    1.486    0.025     0.209     4.957
 C3 #5      C4 #6         37   37     0      1.404    1.374    0.030     0.331     5.573
 C3 #5      C12 #14       37    1     0      1.508    1.486    0.022     0.162     4.957
 C4 #6      C5 #7         37   37     0      1.390    1.374    0.016     0.099     5.573
 C4 #6      H1 #15        37    5     0      1.089    1.084    0.005     0.011     5.306
 C5 #7      C6 #8         37   37     0      1.390    1.374    0.016     0.095     5.573
 C5 #7      H2 #16        37    5     0      1.088    1.084    0.004     0.006     5.306
 C6 #8      H15 #29       37    5     0      1.089    1.084    0.005     0.010     5.306
 C7 #9      C8 #10         1   78     0      1.489    1.465    0.024     0.186     4.593
 C7 #9      H7 #21         1    5     0      1.096    1.093    0.003     0.002     4.766
 C7 #9      H8 #22         1    5     0      1.097    1.093    0.004     0.007     4.766
 C8 #10     C10 #12       78   78     0      1.375    1.374    0.001     0.001     5.573
 C9 #11     H4 #18        80    5     0      1.084    1.076    0.008     0.024     5.633
 C10 #12    H6 #20        78    5     0      1.077    1.080   -0.003     0.004     5.506
 C11 #13    H9 #23         1    5     0      1.094    1.093    0.001     0.000     4.766
 C11 #13    H10 #24        1    5     0      1.093    1.093    0.000     0.000     4.766
 C11 #13    H11 #25        1    5     0      1.094    1.093    0.001     0.001     4.766
 C12 #14    H12 #26        1    5     0      1.095    1.093    0.002     0.001     4.766
 C12 #14    H13 #27        1    5     0      1.094    1.093    0.001     0.001     4.766
 C12 #14    H14 #28        1    5     0      1.095    1.093    0.002     0.002     4.766

      TOTAL BOND STRAIN ENERGY =     3.3098


 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
 -------------------------------------------------------------------------------------------------
 C8   N1 #1      C9    78   81   80    0     111.483    110.556      0.927      0.018      0.957
 C8   N1 #1      H3    78   81   36    0     123.822    124.658     -0.836      0.009      0.578
 C9   N1 #1      H3    80   81   36    0     124.696    124.787     -0.091      0.000      0.575
 C9   N2 #2      C10   80   81   78    0     110.523    110.556     -0.033      0.000      0.957
 C9   N2 #2      H5    80   81   36    0     124.115    124.787     -0.672      0.006      0.575
 C10  N2 #2      H5    78   81   36    0     125.362    124.658      0.704      0.006      0.578
 C2   C1 #3      C6    37   37   37    0     119.592    119.977     -0.385      0.002      0.669
 C2   C1 #3      C7    37   37    1    0     122.609    120.419      2.190      0.083      0.803
 C6   C1 #3      C7    37   37    1    0     117.754    120.419     -2.665      0.127      0.803
 C1   C2 #4      C3    37   37   37    0     119.081    119.977     -0.896      0.012      0.669
 C1   C2 #4      C11   37   37    1    0     120.676    120.419      0.257      0.001      0.803
 C3   C2 #4      C11   37   37    1    0     120.153    120.419     -0.266      0.001      0.803
 C2   C3 #5      C4    37   37   37    0     119.730    119.977     -0.247      0.001      0.669
 C2   C3 #5      C12   37   37    1    0     122.176    120.419      1.757      0.054      0.803
 C4   C3 #5      C12   37   37    1    0     118.094    120.419     -2.325      0.097      0.803
 C3   C4 #6      C5    37   37   37    0     120.923    119.977      0.946      0.013      0.669
 C3   C4 #6      H1    37   37    5    0     120.327    120.571     -0.244      0.001      0.563
 C5   C4 #6      H1    37   37    5    0     118.740    120.571     -1.831      0.042      0.563
 C4   C5 #7      C6    37   37   37    0     119.812    119.977     -0.165      0.000      0.669
 C4   C5 #7      H2    37   37    5    0     119.848    120.571     -0.723      0.006      0.563
 C6   C5 #7      H2    37   37    5    0     120.330    120.571     -0.241      0.001      0.563
 C1   C6 #8      C5    37   37   37    0     120.817    119.977      0.840      0.010      0.669
 C1   C6 #8      H15   37   37    5    0     120.838    120.571      0.267      0.001      0.563
 C5   C6 #8      H15   37   37    5    0     118.341    120.571     -2.230      0.062      0.563
 C1   C7 #9      C8    37    1   78    0     113.082    110.638      2.444      0.129      1.005
 C1   C7 #9      H7    37    1    5    0     110.749    109.491      1.258      0.022      0.627
 C1   C7 #9      H8    37    1    5    0     109.724    109.491      0.233      0.001      0.627
 C8   C7 #9      H7    78    1    5    0     109.245    109.078      0.167      0.000      0.640
 C8   C7 #9      H8    78    1    5    0     107.996    109.078     -1.082      0.017      0.640
 H7   C7 #9      H8     5    1    5    0     105.748    108.836     -3.088      0.110      0.516
 N1   C8 #10     C7    81   78    1    0     124.492    121.477      3.015      0.183      0.938
 N1   C8 #10     C10   81   78   78    0     104.513    105.130     -0.617      0.011      1.302
 C7   C8 #10     C10    1   78   78    0     130.994    130.960      0.034      0.000      0.744
 N1   C9 #11     N2    81   80   81    0     106.228    108.609     -2.381      0.152      1.205
 N1   C9 #11     H4    81   80    5    0     126.868    125.682      1.186      0.020      0.651
 N2   C9 #11     H4    81   80    5    0     126.904    125.682      1.222      0.021      0.651
 N2   C10 #12    C8    81   78   78    0     107.253    105.130      2.123      0.127      1.302
 N2   C10 #12    H6    81   78    5    0     118.563    109.881      8.682      0.841      0.542
 C8   C10 #12    H6    78   78    5    0     134.185    128.000      6.185      0.438      0.546
 C2   C11 #13    H9    37    1    5    0     111.337    109.491      1.846      0.046      0.627
 C2   C11 #13    H10   37    1    5    0     112.343    109.491      2.852      0.110      0.627
 C2   C11 #13    H11   37    1    5    0     109.790    109.491      0.299      0.001      0.627
 H9   C11 #13    H10    5    1    5    0     105.400    108.836     -3.436      0.137      0.516
 H9   C11 #13    H11    5    1    5    0     109.208    108.836      0.372      0.002      0.516
 H10  C11 #13    H11    5    1    5    0     108.623    108.836     -0.213      0.001      0.516
 C3   C12 #14    H12   37    1    5    0     110.484    109.491      0.993      0.013      0.627
 C3   C12 #14    H13   37    1    5    0     110.170    109.491      0.679      0.006      0.627
 C3   C12 #14    H14   37    1    5    0     111.589    109.491      2.098      0.060      0.627
 H12  C12 #14    H13    5    1    5    0     109.793    108.836      0.957      0.010      0.516
 H12  C12 #14    H14    5    1    5    0     107.026    108.836     -1.810      0.038      0.516
 H13  C12 #14    H14    5    1    5    0     107.686    108.836     -1.150      0.015      0.516

     TOTAL ANGLE STRAIN ENERGY =     3.0640


 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
 -------------------------------------------------------------------------------------------------
 C8   N1 #1      C9    78   81   80    0     111.483      0.927      0.014      0.012      0.366
 C9   N1 #1      C8    80   81   78    0     111.483      0.927     -0.002     -0.002      0.419
 C8   N1 #1      H3    78   81   36    0     123.822     -0.836      0.014     -0.011      0.368
 H3   N1 #1      C8    36   81   78    0     123.822     -0.836      0.005      0.000      0.021
 C9   N1 #1      H3    80   81   36    0     124.696     -0.091     -0.002      0.000      0.422
 H3   N1 #1      C9    36   81   80    0     124.696     -0.091      0.005      0.000      0.018
 C9   N2 #2      C10   80   81   78    0     110.523     -0.033      0.000      0.000      0.419
 C10  N2 #2      C9    78   81   80    0     110.523     -0.033     -0.003      0.000      0.366
 C9   N2 #2      H5    80   81   36    0     124.115     -0.672      0.000      0.000      0.422
 H5   N2 #2      C9    36   81   80    0     124.115     -0.672      0.002      0.000      0.018
 C10  N2 #2      H5    78   81   36    0     125.362      0.704     -0.003     -0.002      0.368
 H5   N2 #2      C10   36   81   78    0     125.362      0.704      0.002      0.000      0.021
 C2   C1 #3      C6    37   37   37    0     119.592     -0.385      0.045      0.018     -0.411
 C6   C1 #3      C2    37   37   37    0     119.592     -0.385      0.033      0.013     -0.411
 C2   C1 #3      C7    37   37    1    0     122.609      2.190      0.045      0.077      0.311
 C7   C1 #3      C2     1   37   37    0     122.609      2.190      0.029      0.077      0.485
 C6   C1 #3      C7    37   37    1    0     117.754     -2.665      0.033     -0.069      0.311
 C7   C1 #3      C6     1   37   37    0     117.754     -2.665      0.029     -0.094      0.485
 C1   C2 #4      C3    37   37   37    0     119.081     -0.896      0.045      0.041     -0.411
 C3   C2 #4      C1    37   37   37    0     119.081     -0.896      0.041      0.038     -0.411
 C1   C2 #4      C11   37   37    1    0     120.676      0.257      0.045      0.009      0.311
 C11  C2 #4      C1     1   37   37    0     120.676      0.257      0.025      0.008      0.485
 C3   C2 #4      C11   37   37    1    0     120.153     -0.266      0.041     -0.009      0.311
 C11  C2 #4      C3     1   37   37    0     120.153     -0.266      0.025     -0.008      0.485
 C2   C3 #5      C4    37   37   37    0     119.730     -0.247      0.041      0.011     -0.411
 C4   C3 #5      C2    37   37   37    0     119.730     -0.247      0.030      0.008     -0.411
 C2   C3 #5      C12   37   37    1    0     122.176      1.757      0.041      0.057      0.311
 C12  C3 #5      C2     1   37   37    0     122.176      1.757      0.022      0.047      0.485
 C4   C3 #5      C12   37   37    1    0     118.094     -2.325      0.030     -0.054      0.311
 C12  C3 #5      C4     1   37   37    0     118.094     -2.325      0.022     -0.062      0.485
 C3   C4 #6      C5    37   37   37    0     120.923      0.946      0.030     -0.029     -0.411
 C5   C4 #6      C3    37   37   37    0     120.923      0.946      0.016     -0.016     -0.411
 C3   C4 #6      H1    37   37    5    0     120.327     -0.244      0.030     -0.005      0.250
 H1   C4 #6      C3     5   37   37    0     120.327     -0.244      0.005     -0.001      0.279
 C5   C4 #6      H1    37   37    5    0     118.740     -1.831      0.016     -0.018      0.250
 H1   C4 #6      C5     5   37   37    0     118.740     -1.831      0.005     -0.007      0.279
 C4   C5 #7      C6    37   37   37    0     119.812     -0.165      0.016      0.003     -0.411
 C6   C5 #7      C4    37   37   37    0     119.812     -0.165      0.016      0.003     -0.411
 C4   C5 #7      H2    37   37    5    0     119.848     -0.723      0.016     -0.007      0.250
 H2   C5 #7      C4     5   37   37    0     119.848     -0.723      0.004     -0.002      0.279
 C6   C5 #7      H2    37   37    5    0     120.330     -0.241      0.016     -0.002      0.250
 H2   C5 #7      C6     5   37   37    0     120.330     -0.241      0.004     -0.001      0.279
 C1   C6 #8      C5    37   37   37    0     120.817      0.840      0.033     -0.029     -0.411
 C5   C6 #8      C1    37   37   37    0     120.817      0.840      0.016     -0.014     -0.411
 C1   C6 #8      H15   37   37    5    0     120.838      0.267      0.033      0.006      0.250
 H15  C6 #8      C1     5   37   37    0     120.838      0.267      0.005      0.001      0.279
 C5   C6 #8      H15   37   37    5    0     118.341     -2.230      0.016     -0.022      0.250
 H15  C6 #8      C5     5   37   37    0     118.341     -2.230      0.005     -0.008      0.279
 C1   C7 #9      C8    37    1   78    0     113.082      2.444      0.029      0.053      0.300
 C8   C7 #9      C1    78    1   37    0     113.082      2.444      0.024      0.045      0.300
 C1   C7 #9      H7    37    1    5    0     110.749      1.258      0.029      0.026      0.287
 H7   C7 #9      C1     5    1   37    0     110.749      1.258      0.003      0.001      0.074
 C1   C7 #9      H8    37    1    5    0     109.724      0.233      0.029      0.005      0.287
 H8   C7 #9      C1     5    1   37    0     109.724      0.233      0.004      0.000      0.074
 C8   C7 #9      H7    78    1    5    0     109.245      0.167      0.024      0.003      0.300
 H7   C7 #9      C8     5    1   78    0     109.245      0.167      0.003      0.000      0.100
 C8   C7 #9      H8    78    1    5    0     107.996     -1.082      0.024     -0.020      0.300
 H8   C7 #9      C8     5    1   78    0     107.996     -1.082      0.004     -0.001      0.100
 H7   C7 #9      H8     5    1    5    0     105.748     -3.088      0.003     -0.002      0.115
 H8   C7 #9      H7     5    1    5    0     105.748     -3.088      0.004     -0.004      0.115
 N1   C8 #10     C7    81   78    1    0     124.492      3.015      0.014      0.032      0.300
 C7   C8 #10     N1     1   78   81    0     124.492      3.015      0.024      0.055      0.300
 N1   C8 #10     C10   81   78   78    0     104.513     -0.617      0.014     -0.007      0.314
 C10  C8 #10     N1    78   78   81    0     104.513     -0.617      0.001      0.001     -0.398
 C7   C8 #10     C10    1   78   78    0     130.994      0.034      0.024      0.001      0.300
 C10  C8 #10     C7    78   78    1    0     130.994      0.034      0.001      0.000      0.300
 N1   C9 #11     N2    81   80   81    0     106.228     -2.381     -0.002      0.010      0.732
 N2   C9 #11     N1    81   80   81    0     106.228     -2.381      0.000     -0.001      0.732
 N1   C9 #11     H4    81   80    5    0     126.868      1.186     -0.002     -0.005      0.691
 H4   C9 #11     N1     5   80   81    0     126.868      1.186      0.008     -0.002     -0.101
 N2   C9 #11     H4    81   80    5    0     126.904      1.222      0.000      0.001      0.691
 H4   C9 #11     N2     5   80   81    0     126.904      1.222      0.008     -0.002     -0.101
 N2   C10 #12    C8    81   78   78    0     107.253      2.123     -0.003     -0.005      0.314
 C8   C10 #12    N2    78   78   81    0     107.253      2.123      0.001     -0.003     -0.398
 N2   C10 #12    H6    81   78    5    0     118.563      8.682     -0.003     -0.017      0.250
 H6   C10 #12    N2     5   78   81    0     118.563      8.682     -0.003     -0.006      0.083
 C8   C10 #12    H6    78   78    5    0     134.185      6.185      0.001      0.005      0.250
 H6   C10 #12    C8     5   78   78    0     134.185      6.185     -0.003     -0.014      0.279
 C2   C11 #13    H9    37    1    5    0     111.337      1.846      0.025      0.033      0.287
 H9   C11 #13    C2     5    1   37    0     111.337      1.846      0.001      0.000      0.074
 C2   C11 #13    H10   37    1    5    0     112.343      2.852      0.025      0.051      0.287
 H10  C11 #13    C2     5    1   37    0     112.343      2.852      0.000      0.000      0.074
 C2   C11 #13    H11   37    1    5    0     109.790      0.299      0.025      0.005      0.287
 H11  C11 #13    C2     5    1   37    0     109.790      0.299      0.001      0.000      0.074
 H9   C11 #13    H10    5    1    5    0     105.400     -3.436      0.001     -0.001      0.115
 H10  C11 #13    H9     5    1    5    0     105.400     -3.436      0.000      0.000      0.115
 H9   C11 #13    H11    5    1    5    0     109.208      0.372      0.001      0.000      0.115
 H11  C11 #13    H9     5    1    5    0     109.208      0.372      0.001      0.000      0.115
 H10  C11 #13    H11    5    1    5    0     108.623     -0.213      0.000      0.000      0.115
 H11  C11 #13    H10    5    1    5    0     108.623     -0.213      0.001      0.000      0.115
 C3   C12 #14    H12   37    1    5    0     110.484      0.993      0.022      0.016      0.287
 H12  C12 #14    C3     5    1   37    0     110.484      0.993      0.002      0.000      0.074
 C3   C12 #14    H13   37    1    5    0     110.170      0.679      0.022      0.011      0.287
 H13  C12 #14    C3     5    1   37    0     110.170      0.679      0.001      0.000      0.074
 C3   C12 #14    H14   37    1    5    0     111.589      2.098      0.022      0.033      0.287
 H14  C12 #14    C3     5    1   37    0     111.589      2.098      0.002      0.001      0.074
 H12  C12 #14    H13    5    1    5    0     109.793      0.957      0.002      0.000      0.115
 H13  C12 #14    H12    5    1    5    0     109.793      0.957      0.001      0.000      0.115
 H12  C12 #14    H14    5    1    5    0     107.026     -1.810      0.002     -0.001      0.115
 H14  C12 #14    H12    5    1    5    0     107.026     -1.810      0.002     -0.001      0.115
 H13  C12 #14    H14    5    1    5    0     107.686     -1.150      0.001      0.000      0.115
 H14  C12 #14    H13    5    1    5    0     107.686     -1.150      0.002     -0.001      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.2501


 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
 --------------------------------------------------------------------------------
 C8   N1   C9   H3 #17        78 81 80 36         0.061       0.000      0.016
 C8   N1   H3   C9 #11        78 81 36 80        -0.069       0.000      0.016
 C9   N1   H3   C8 #10        80 81 36 78         0.069       0.000      0.016
 C9   N2   C10  H5 #19        80 81 78 36         0.000       0.000      0.016
 C9   N2   H5   C10 #12       80 81 36 78         0.000       0.000      0.016
 C10  N2   H5   C9 #11        78 81 36 80         0.000       0.000      0.016
 C2   C1   C6   C7 #9         37 37 37  1        -2.085       0.004      0.040
 C2   C1   C7   C6 #8         37 37  1 37         2.152       0.004      0.040
 C6   C1   C7   C2 #4         37 37  1 37        -2.049       0.004      0.040
 C1   C2   C3   C11 #13       37 37 37  1        -2.965       0.008      0.040
 C1   C2   C11  C3 #5         37 37  1 37         3.013       0.008      0.040
 C3   C2   C11  C1 #3         37 37  1 37        -2.997       0.008      0.040
 C2   C3   C4   C12 #14       37 37 37  1         0.122       0.000      0.040
 C2   C3   C12  C4 #6         37 37  1 37        -0.125       0.000      0.040
 C4   C3   C12  C2 #4         37 37  1 37         0.120       0.000      0.040
 C3   C4   C5   H1 #15        37 37 37  5        -1.011       0.000      0.015
 C3   C4   H1   C5 #7         37 37  5 37         1.005       0.000      0.015
 C5   C4   H1   C3 #5         37 37  5 37        -0.990       0.000      0.015
 C4   C5   C6   H2 #16        37 37 37  5        -0.975       0.000      0.015
 C4   C5   H2   C6 #8         37 37  5 37         0.976       0.000      0.015
 C6   C5   H2   C4 #6         37 37  5 37        -0.981       0.000      0.015
 C1   C6   C5   H15 #29       37 37 37  5         0.599       0.000      0.015
 C1   C6   H15  C5 #7         37 37  5 37        -0.599       0.000      0.015
 C5   C6   H15  C1 #3         37 37  5 37         0.584       0.000      0.015
 N1   C8   C7   C10 #12       81 78  1 78         0.000       0.000      0.045
 N1   C8   C10  C7 #9         81 78 78  1         0.000       0.000      0.045
 C7   C8   C10  N1 #1          1 78 78 81         0.000       0.000      0.045
 N1   C9   N2   H4 #18        81 80 81  5         0.000       0.000      0.057
 N1   C9   H4   N2 #2         81 80  5 81         0.000       0.000      0.057
 N2   C9   H4   N1 #1         81 80  5 81         0.000       0.000      0.057
 N2   C10  C8   H6 #20        81 78 78  5         0.000       0.000      0.046
 N2   C10  H6   C8 #10        81 78  5 78         0.000       0.000      0.046
 C8   C10  H6   N2 #2         78 78  5 81         0.000       0.000      0.046

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0374


 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   C8 #10     C7 #9      C1       81  78   1  37     0      -0.883     0.000   0.000   0.000   0.000
 N1   C8 #10     C7 #9      H7       81  78   1   5     0    -124.710     0.000   0.000   0.000   0.000
 N1   C8 #10     C7 #9      H8       81  78   1   5     0     120.729     0.000   0.000   0.000   0.000
 N1   C8 #10     C10 #12    N2       81  78  78  81     0      -0.013     0.000   0.000   7.000   0.000
 N1   C8 #10     C10 #12    H6       81  78  78   5     0     179.994     0.000   0.000   7.000   0.000
 N1   C9 #11     N2 #2      C10      81  80  81  78     0       0.025     0.000   0.000   4.000   0.000
 N1   C9 #11     N2 #2      H5       81  80  81  36     0     179.984     0.000   0.000   4.000   0.000
 N2   C9 #11     N1 #1      C8       81  80  81  78     0      -0.034     0.000   0.000   4.000   0.000
 N2   C9 #11     N1 #1      H3       81  80  81  36     0     179.892     0.000   0.000   4.000   0.000
 N2   C10 #12    C8 #10     C7       81  78  78   1     0    -179.988     0.000   0.000   7.000   0.000
 C1   C2 #4      C3 #5      C4       37  37  37  37     0      -2.531     0.014   0.000   7.000   0.000
 C1   C2 #4      C3 #5      C12      37  37  37   1     0     177.613     0.012   0.000   7.000   0.000
 C1   C2 #4      C11 #13    H9       37  37   1   5     0      40.046    -0.077   0.000  -0.420   0.391
 C1   C2 #4      C11 #13    H10      37  37   1   5     0     158.002     0.057   0.000  -0.420   0.391
 C1   C2 #4      C11 #13    H11      37  37   1   5     0     -81.014    -0.303   0.000  -0.420   0.391
 C1   C6 #8      C5 #7      C4       37  37  37  37     0      -0.430     0.000   0.000   7.000   0.000
 C1   C6 #8      C5 #7      H2       37  37  37   5     0    -179.300     0.001   0.000   7.000   0.000
 C1   C7 #9      C8 #10     C10      37   1  78  78     0     179.088     0.000   0.000   0.000   0.000
 C2   C1 #3      C6 #8      C5       37  37  37  37     0      -0.672     0.001   0.000   7.000   0.000
 C2   C1 #3      C6 #8      H15      37  37  37   5     0    -179.974     0.000   0.000   7.000   0.000
 C2   C1 #3      C7 #9      C8       37  37   1  78     0     -86.727     0.083   0.000   0.000   0.200
 C2   C1 #3      C7 #9      H7       37  37   1   5     0      36.270    -0.015   0.000  -0.420   0.391
 C2   C1 #3      C7 #9      H8       37  37   1   5     0     152.639     0.080   0.000  -0.420   0.391
 C2   C3 #5      C4 #6      C5       37  37  37  37     0       1.465     0.005   0.000   7.000   0.000
 C2   C3 #5      C4 #6      H1       37  37  37   5     0    -179.707     0.000   0.000   7.000   0.000
 C2   C3 #5      C12 #14    H12      37  37   1   5     0     -53.294    -0.258   0.000  -0.420   0.391
 C2   C3 #5      C12 #14    H13      37  37   1   5     0      68.195    -0.344   0.000  -0.420   0.391
 C2   C3 #5      C12 #14    H14      37  37   1   5     0    -172.239     0.008   0.000  -0.420   0.391
 C3   C2 #4      C1 #3      C6       37  37  37  37     0       2.140     0.010   0.000   7.000   0.000
 C3   C2 #4      C1 #3      C7       37  37  37   1     0     179.665     0.000   0.000   7.000   0.000
 C3   C2 #4      C11 #13    H9       37  37   1   5     0    -143.440     0.112   0.000  -0.420   0.391
 C3   C2 #4      C11 #13    H10      37  37   1   5     0     -25.484     0.164   0.000  -0.420   0.391
 C3   C2 #4      C11 #13    H11      37  37   1   5     0      95.501    -0.165   0.000  -0.420   0.391
 C3   C4 #6      C5 #7      C6       37  37  37  37     0       0.032     0.000   0.000   7.000   0.000
 C3   C4 #6      C5 #7      H2       37  37  37   5     0     178.908     0.003   0.000   7.000   0.000
 C4   C3 #5      C2 #4      C11      37  37  37   1     0    -179.101     0.002   0.000   7.000   0.000
 C4   C3 #5      C12 #14    H12      37  37   1   5     0     126.848     0.110   0.000  -0.420   0.391
 C4   C3 #5      C12 #14    H13      37  37   1   5     0    -111.664     0.010   0.000  -0.420   0.391
 C4   C3 #5      C12 #14    H14      37  37   1   5     0       7.903     0.367   0.000  -0.420   0.391
 C4   C5 #7      C6 #8      H15      37  37  37   5     0     178.890     0.003   0.000   7.000   0.000
 C5   C4 #6      C3 #5      C12      37  37  37   1     0    -178.673     0.004   0.000   7.000   0.000
 C5   C6 #8      C1 #3      C7       37  37  37   1     0    -178.316     0.006   0.000   7.000   0.000
 C6   C1 #3      C2 #4      C11      37  37  37   1     0     178.692     0.004   0.000   7.000   0.000
 C6   C1 #3      C7 #9      C8       37  37   1  78     0      90.841     0.104   0.000   0.000   0.200
 C6   C1 #3      C7 #9      H7       37  37   1   5     0    -146.162     0.104   0.000  -0.420   0.391
 C6   C1 #3      C7 #9      H8       37  37   1   5     0     -29.793     0.094   0.000  -0.420   0.391
 C6   C5 #7      C4 #6      H1       37  37  37   5     0    -178.814     0.003   0.000   7.000   0.000
 C7   C1 #3      C2 #4      C11       1  37  37   1     0      -3.783     0.030   0.000   7.000   0.000
 C7   C1 #3      C6 #8      H15       1  37  37   5     0       2.382     0.012   0.000   7.000   0.000
 C7   C8 #10     N1 #1      C9        1  78  81  80     0    -179.994     0.000   0.000   4.000   0.000
 C7   C8 #10     N1 #1      H3        1  78  81  36     0       0.080     0.000   0.000   4.000   0.000
 C7   C8 #10     C10 #12    H6        1  78  78   5     0       0.019     0.000   0.000   7.000   0.000
 C8   N1 #1      C9 #11     H4       78  81  80   5     0     179.984     0.000   0.000   4.000   0.000
 C8   C10 #12    N2 #2      C9       78  78  81  80     0      -0.007     0.000   0.000   4.000   0.000
 C8   C10 #12    N2 #2      H5       78  78  81  36     0    -179.966     0.000   0.000   4.000   0.000
 C9   N1 #1      C8 #10     C10      80  81  78  78     0       0.029     0.000   0.000   4.000   0.000
 C9   N2 #2      C10 #12    H6       80  81  78   5     0     179.987     0.000   0.000   4.000   0.000
 C10  N2 #2      C9 #11     H4       78  81  80   5     0    -179.992     0.000   0.000   4.000   0.000
 C10  C8 #10     N1 #1      H3       78  78  81  36     0    -179.897     0.000   0.000   4.000   0.000
 C10  C8 #10     C7 #9      H7       78  78   1   5     0      55.261     0.000   0.000   0.000   0.000
 C10  C8 #10     C7 #9      H8       78  78   1   5     0     -59.300     0.000   0.000   0.000   0.000
 C11  C2 #4      C3 #5      C12       1  37  37   1     0       1.043     0.002   0.000   7.000   0.000
 C12  C3 #5      C4 #6      H1        1  37  37   5     0       0.155     0.000   0.000   7.000   0.000
 H1   C4 #6      C5 #7      H2        5  37  37   5     0       0.061     0.000   0.000   7.000   0.000
 H2   C5 #7      C6 #8      H15       5  37  37   5     0       0.020     0.000   0.000   7.000   0.000
 H3   N1 #1      C9 #11     H4       36  81  80   5     0      -0.091     0.000   0.000   4.000   0.000
 H4   C9 #11     N2 #2      H5        5  80  81  36     0      -0.033     0.000   0.000   4.000   0.000
 H5   N2 #2      C10 #12    H6       36  81  78   5     0       0.028     0.000   0.000   4.000   0.000

   TOTAL TORSION STRAIN ENERGY =     0.2426


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

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    56.222    22.434    49.165   -26.731    33.657     0.131

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C1 #3      N1 #1       2.884    1.517    2.541   -1.024    8.528  3.975  0.064 
 C2 #4      N1 #1       3.477    0.029    0.336   -0.307    9.458  3.975  0.064 
 C3 #5      N1 #1       4.455   -0.046    0.015   -0.061    7.405  3.975  0.064 
 C4 #6      C1 #3       2.802    3.866    5.690   -1.823    1.880  4.193  0.068 
 C5 #7      N1 #1       4.430   -0.047    0.016   -0.063    7.783  3.975  0.064 
 C5 #7      C2 #4       2.820    3.624    5.373   -1.749    1.868  4.193  0.068 
 C6 #8      N1 #1       3.481    0.027    0.332   -0.305    9.876  3.975  0.064 
 C6 #8      C3 #5       2.802    3.861    5.682   -1.822    1.880  4.193  0.068 
 C7 #9      N2 #2       3.685   -0.065    0.107   -0.172  -14.542  3.819  0.068 
 C7 #9      C3 #5       3.855   -0.057    0.134   -0.191   -2.851  4.075  0.067 
 C7 #9      C4 #6       4.315   -0.060    0.032   -0.091   -3.555  4.075  0.067 
 C7 #9      C5 #7       3.795   -0.049    0.163   -0.212   -3.027  4.075  0.067 
 C8 #10     C2 #4       3.364    0.384    0.950   -0.567   -1.905  4.193  0.068 
 C8 #10     C3 #5       4.604   -0.053    0.020   -0.073   -1.864  4.193  0.068 
 C8 #10     C5 #7       4.553   -0.056    0.023   -0.079   -1.970  4.193  0.068 
 C8 #10     C6 #8       3.326    0.465    1.075   -0.609   -2.014  4.193  0.068 
 C9 #11     C1 #3       4.207   -0.063    0.041   -0.104   -7.276  4.055  0.066 
 C9 #11     C7 #9       3.677   -0.055    0.149   -0.204   13.529  3.914  0.068 
 C10 #12    C1 #3       3.850   -0.039    0.198   -0.237   -1.833  4.193  0.068 
 C10 #12    C2 #4       4.665   -0.050    0.017   -0.067   -2.021  4.193  0.068 
 C10 #12    C6 #8       4.624   -0.052    0.019   -0.071   -2.132  4.193  0.068 
 C11 #13    N1 #1       3.850   -0.068    0.062   -0.129   -8.553  3.819  0.068 
 C11 #13    C4 #6       3.823   -0.053    0.149   -0.202   -1.384  4.075  0.067 
 C11 #13    C5 #7       4.331   -0.059    0.030   -0.089   -1.632  4.075  0.067 
 C11 #13    C6 #8       3.832   -0.054    0.144   -0.199   -1.381  4.075  0.067 
 C11 #13    C7 #9       3.007    0.827    1.604   -0.778    3.641  3.938  0.068 
 C11 #13    C8 #10      3.601    0.010    0.308   -0.298    2.375  4.075  0.067 
 C11 #13    C10 #12     4.648   -0.044    0.012   -0.056    2.028  4.075  0.067 
 C12 #14    C1 #3       3.845   -0.056    0.139   -0.194   -1.317  4.075  0.067 
 C12 #14    C5 #7       3.789   -0.048    0.166   -0.214   -1.396  4.075  0.067 
 C12 #14    C6 #8       4.309   -0.060    0.032   -0.092   -1.640  4.075  0.067 
 C12 #14    C11 #13     2.977    0.948    1.777   -0.829    1.694  3.938  0.068 
 H1 #15     C1 #3       3.891   -0.024    0.018   -0.042   -1.814  3.793  0.025 
 H1 #15     C2 #4       3.429   -0.008    0.087   -0.095   -1.541  3.793  0.025 
 H1 #15     C6 #8       3.384   -0.002    0.101   -0.103   -1.632  3.793  0.025 
 H1 #15     C12 #14     2.692    0.453    0.820   -0.368    1.955  3.599  0.028 
 H2 #16     C1 #3       3.419   -0.007    0.090   -0.097   -1.545  3.793  0.025 
 H2 #16     C2 #4       3.908   -0.024    0.017   -0.040   -1.806  3.793  0.025 
 H2 #16     C3 #5       3.413   -0.006    0.092   -0.098   -1.548  3.793  0.025 
 H2 #16     H1 #15      2.455    0.068    0.217   -0.149    2.237  2.970  0.022 
 H3 #17     N2 #2       3.120   -0.036    0.040   -0.076  -24.751  3.146  0.036 
 H3 #17     C1 #3       2.594    0.393    0.757   -0.364   -8.111  3.403  0.031 
 H3 #17     C2 #4       2.995    0.009    0.153   -0.144   -7.043  3.403  0.031 
 H3 #17     C6 #8       3.026    0.000    0.135   -0.135   -7.287  3.403  0.031 
 H3 #17     C7 #9       2.832    0.028    0.198   -0.170   12.112  3.276  0.033 
 H3 #17     C10 #12     3.175   -0.023    0.075   -0.099    6.951  3.403  0.031 
 H4 #18     C8 #10      3.303    0.015    0.136   -0.121    2.028  3.793  0.025 
 H4 #18     C10 #12     3.279    0.021    0.148   -0.127    2.245  3.793  0.025 
 H4 #18     H3 #17      2.564   -0.012    0.061   -0.074    6.430  2.792  0.021 
 H5 #19     N1 #1       3.114   -0.036    0.041   -0.077  -24.795  3.146  0.036 
 H5 #19     C8 #10      3.199   -0.025    0.068   -0.094    6.277  3.403  0.031 
 H5 #19     H4 #18      2.557   -0.011    0.064   -0.075    6.448  2.792  0.021 
 H6 #20     N1 #1       3.261   -0.030    0.058   -0.088   -7.898  3.409  0.033 
 H6 #20     C7 #9       3.123    0.020    0.162   -0.141    3.668  3.599  0.028 
 H6 #20     C9 #11      3.224   -0.010    0.100   -0.110    7.416  3.563  0.029 
 H6 #20     H5 #19      2.485    0.000    0.090   -0.090    6.633  2.792  0.021 
 H7 #21     N1 #1       3.274   -0.031    0.055   -0.085    0.000  3.409  0.033 
 H7 #21     C2 #4       2.760    0.558    0.942   -0.384    0.000  3.793  0.025 
 H7 #21     C6 #8       3.356    0.003    0.112   -0.109    0.000  3.793  0.025 
 H7 #21     C10 #12     2.916    0.273    0.544   -0.270    0.000  3.793  0.025 
 H7 #21     C11 #13     2.680    0.480    0.858   -0.379    0.000  3.599  0.028 
 H8 #22     N1 #1       3.239   -0.029    0.063   -0.091    0.000  3.409  0.033 
 H8 #22     C2 #4       3.422   -0.007    0.089   -0.096    0.000  3.793  0.025 
 H8 #22     C5 #7       3.988   -0.023    0.013   -0.035    0.000  3.793  0.025 
 H8 #22     C6 #8       2.615    1.020    1.561   -0.541    0.000  3.793  0.025 
 H8 #22     C10 #12     2.918    0.270    0.538   -0.269    0.000  3.793  0.025 
 H9 #23     N1 #1       3.216   -0.027    0.068   -0.096    0.000  3.409  0.033 
 H9 #23     C1 #3       2.749    0.588    0.982   -0.394    0.000  3.793  0.025 
 H9 #23     C3 #5       3.377   -0.001    0.104   -0.105    0.000  3.793  0.025 
 H9 #23     C7 #9       2.712    0.410    0.761   -0.351    0.000  3.599  0.028 
 H9 #23     C8 #10      2.925    0.260    0.525   -0.265    0.000  3.793  0.025 
 H9 #23     C10 #12     3.782   -0.025    0.026   -0.050    0.000  3.793  0.025 
 H9 #23     H7 #21      2.340    0.165    0.367   -0.202    0.000  2.970  0.022 
 H10 #24    C1 #3       3.439   -0.009    0.084   -0.093    0.000  3.793  0.025 
 H10 #24    C3 #5       2.691    0.749    1.200   -0.451    0.000  3.793  0.025 
 H10 #24    C12 #14     2.575    0.776    1.265   -0.488    0.000  3.599  0.028 
 H11 #25    C1 #3       2.991    0.186    0.416   -0.230    0.000  3.793  0.025 
 H11 #25    C3 #5       3.085    0.108    0.296   -0.188    0.000  3.793  0.025 
 H11 #25    C7 #9       3.277   -0.013    0.091   -0.103    0.000  3.599  0.028 
 H11 #25    C12 #14     3.427   -0.025    0.052   -0.077    0.000  3.599  0.028 
 H11 #25    H7 #21      2.655   -0.003    0.087   -0.089    0.000  2.970  0.022 
 H12 #26    C2 #4       2.831    0.408    0.735   -0.327    0.000  3.793  0.025 
 H12 #26    C4 #6       3.259    0.027    0.159   -0.132    0.000  3.793  0.025 
 H12 #26    C11 #13     2.848    0.200    0.456   -0.256    0.000  3.599  0.028 
 H12 #26    H10 #24     2.421    0.091    0.254   -0.163    0.000  2.970  0.022 
 H12 #26    H11 #25     2.966   -0.022    0.022   -0.044    0.000  2.970  0.022 
 H13 #27    C2 #4       2.922    0.264    0.531   -0.266    0.000  3.793  0.025 
 H13 #27    C4 #6       3.164    0.063    0.223   -0.160    0.000  3.793  0.025 
 H13 #27    C11 #13     3.058    0.044    0.206   -0.162    0.000  3.599  0.028 
 H13 #27    H10 #24     2.365    0.138    0.327   -0.189    0.000  2.970  0.022 
 H14 #28    C2 #4       3.463   -0.012    0.077   -0.089    0.000  3.793  0.025 
 H14 #28    C4 #6       2.586    1.147    1.729   -0.582    0.000  3.793  0.025 
 H14 #28    C5 #7       3.973   -0.023    0.014   -0.036    0.000  3.793  0.025 
 H14 #28    H1 #15      2.316    0.193    0.410   -0.216    0.000  2.970  0.022 
 H15 #29    N1 #1       3.685   -0.027    0.012   -0.039   -9.337  3.409  0.033 
 H15 #29    C2 #4       3.437   -0.009    0.084   -0.093   -1.537  3.793  0.025 
 H15 #29    C3 #5       3.891   -0.024    0.018   -0.042   -1.814  3.793  0.025 
 H15 #29    C4 #6       3.381   -0.001    0.103   -0.104   -1.633  3.793  0.025 
 H15 #29    C7 #9       2.702    0.431    0.790   -0.359    4.229  3.599  0.028 
 H15 #29    C8 #10      3.404   -0.005    0.095   -0.100    2.625  3.793  0.025 
 H15 #29    H2 #16      2.456    0.068    0.216   -0.148    2.236  2.970  0.022 
 H15 #29    H8 #22      2.399    0.108    0.281   -0.173    0.000  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


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

 New Subject Molecule:
                                                                       9832115511

 
 
 New Structure Name/Conformational Index: CUCDAF

 RING  1 HAS   3 SUBRINGS
  SUBRING           1 IS A 3-MEMBERED RING
 SUBRING  2 has  2 PI electrons
 SUBRING  3 has  6 PI electrons
 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>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 O1 #1         6    O2 #2         6    O3 #3         7    C1 #4         1
 C2 #5        22    C3 #6        22    C4 #7         3    C5 #8        37
 C6 #9        37    C7 #10       37    C8 #11       37    C9 #12       37
 C10 #13      37    C11 #14       1    C12 #15       1    H2 #16        5
 H3 #17        5    H5 #18        5    H6 #19        5    H7 #20        5
 H101 #21     21    H111 #22      5    H112 #23      5    H113 #24      5
 H121 #25      5    H122 #26      5    H123 #27      5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 O1 #1       OR     O2 #2       OR     O3 #3       O=CR   C1 #4       CR  
 C2 #5       CR3R   C3 #6       CR3R   C4 #7       C=OR   C5 #8       CB  
 C6 #9       CB     C7 #10      CB     C8 #11      CB     C9 #12      CB  
 C10 #13     CB     C11 #14     CR     C12 #15     CR     H2 #16      HC  
 H3 #17      HC     H5 #18      HC     H6 #19      HC     H7 #20      HC  
 H101 #21    HOR    H111 #22    HC     H112 #23    HC     H113 #24    HC  
 H121 #25    HC     H122 #26    HC     H123 #27    HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 O1 #1     -0.680    O2 #2     -0.296    O3 #3     -0.570    C1 #4      0.518
 C2 #5     -0.047    C3 #6      0.048    C4 #7      0.484    C5 #8     -0.150
 C6 #9     -0.150    C7 #10    -0.150    C8 #11    -0.143    C9 #12    -0.143
 C10 #13    0.086    C11 #14    0.000    C12 #15    0.143    H2 #16     0.100
 H3 #17     0.100    H5 #18     0.150    H6 #19     0.150    H7 #20     0.150
 H101 #21   0.400    H111 #22   0.000    H112 #23   0.000    H113 #24   0.000
 H121 #25   0.000    H122 #26   0.000    H123 #27   0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 O1 #1      0.000    O2 #2      0.000    O3 #3      0.000    C1 #4      0.000
 C2 #5      0.000    C3 #6      0.000    C4 #7      0.000    C5 #8      0.000
 C6 #9      0.000    C7 #10     0.000    C8 #11     0.000    C9 #12     0.000
 C10 #13    0.000    C11 #14    0.000    C12 #15    0.000    H2 #16     0.000
 H3 #17     0.000    H5 #18     0.000    H6 #19     0.000    H7 #20     0.000
 H101 #21   0.000    H111 #22   0.000    H112 #23   0.000    H113 #24   0.000
 H121 #25   0.000    H122 #26   0.000    H123 #27   0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     62.58536
 
 Bond Stretching          4.44631
 Angle Bending            4.14799
 Out-of-Plane Bending     0.03832
 Stretch-Bend             1.09481
 Bond Torsion
     Rotatable Bonds      1.96132
     Ring Bonds           6.27616
     Total Torsion        8.23749
 Nonbonded
     vdW Repulsion       62.14197
     vdW Attraction     -32.78995
     Net vdW             29.35203
 Electrostatic           15.26841
 
     RMS gradient =  3.12E-02 Kcal/A
 OPTIMOL>  # anal
 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 #4          6    1     0      1.426    1.418    0.008     0.021     5.047
 O1 #1      H101 #21       6   21     0      0.975    0.972    0.003     0.005     7.794
 O2 #2      C2 #5          6   22     0      1.436    1.433    0.003     0.002     4.556
 O2 #2      C3 #6          6   22     0      1.446    1.433    0.013     0.054     4.556
 O3 #3      C4 #7          7    3     0      1.224    1.222    0.002     0.002    12.950
 C1 #4      C2 #5          1   22     0      1.507    1.482    0.025     0.181     4.286
 C1 #4      C9 #12         1   37     0      1.537    1.486    0.051     0.853     4.957
 C1 #4      C11 #14        1    1     0      1.536    1.508    0.028     0.234     4.258
 C2 #5      C3 #6         22   22     0      1.492    1.499   -0.007     0.016     3.969
 C2 #5      H2 #16        22    5     0      1.082    1.082    0.000     0.000     5.191
 C3 #6      C4 #7         22    3     0      1.471    1.465    0.006     0.011     4.593
 C3 #6      H3 #17        22    5     0      1.083    1.082    0.001     0.000     5.191
 C4 #7      C10 #13        3   37     1      1.485    1.457    0.028     0.244     4.488
 C5 #8      C6 #9         37   37     0      1.387    1.374    0.013     0.064     5.573
 C5 #8      C10 #13       37   37     0      1.403    1.374    0.029     0.311     5.573
 C5 #8      H5 #18        37    5     0      1.089    1.084    0.005     0.009     5.306
 C6 #9      C7 #10        37   37     0      1.390    1.374    0.016     0.104     5.573
 C6 #9      H6 #19        37    5     0      1.087    1.084    0.003     0.003     5.306
 C7 #10     C8 #11        37   37     0      1.410    1.374    0.036     0.486     5.573
 C7 #10     H7 #20        37    5     0      1.089    1.084    0.005     0.011     5.306
 C8 #11     C9 #12        37   37     0      1.424    1.374    0.050     0.906     5.573
 C8 #11     C12 #15       37    1     0      1.509    1.486    0.023     0.187     4.957
 C9 #12     C10 #13       37   37     0      1.419    1.374    0.045     0.729     5.573
 C11 #14    H111 #22       1    5     0      1.094    1.093    0.001     0.000     4.766
 C11 #14    H112 #23       1    5     0      1.097    1.093    0.004     0.005     4.766
 C11 #14    H113 #24       1    5     0      1.096    1.093    0.003     0.003     4.766
 C12 #15    H121 #25       1    5     0      1.094    1.093    0.001     0.001     4.766
 C12 #15    H122 #26       1    5     0      1.092    1.093   -0.001     0.001     4.766
 C12 #15    H123 #27       1    5     0      1.096    1.093    0.003     0.003     4.766

      TOTAL BOND STRAIN ENERGY =     4.4463


 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      H101   1    6   21    0     105.893    106.503     -0.610      0.006      0.793
 C2   O2 #2      C3    22    6   22    3      62.348     58.680      3.668      0.070      0.242
 O1   C1 #4      C2     6    1   22    0     105.492    108.913     -3.421      0.338      1.287
 O1   C1 #4      C9     6    1   37    0     110.710    107.978      2.732      0.141      0.878
 O1   C1 #4      C11    6    1    1    0     108.452    108.133      0.319      0.002      0.992
 C2   C1 #4      C9    22    1   37    0     113.878    108.586      5.292      0.613      1.037
 C2   C1 #4      C11   22    1    1    0     108.337    110.125     -1.788      0.071      1.001
 C9   C1 #4      C11   37    1    1    0     109.763    108.617      1.146      0.022      0.756
 O2   C2 #5      C1     6   22    1    0     116.025    113.545      2.480      0.156      1.179
 O2   C2 #5      C3     6   22   22    3      59.167     60.711     -1.544      0.011      0.205
 O2   C2 #5      H2     6   22    5    0     116.944    117.836     -0.892      0.012      0.683
 C1   C2 #5      C3     1   22   22    0     120.700    118.246      2.454      0.113      0.871
 C1   C2 #5      H2     1   22    5    0     113.692    111.788      1.904      0.047      0.604
 C3   C2 #5      H2    22   22    5    0     119.357    117.875      1.482      0.028      0.583
 O2   C3 #6      C2     6   22   22    3      58.485     60.711     -2.226      0.023      0.205
 O2   C3 #6      C4     6   22    3    0     114.844    113.646      1.198      0.037      1.184
 O2   C3 #6      H3     6   22    5    0     117.161    117.836     -0.675      0.007      0.683
 C2   C3 #6      C4    22   22    3    0     119.075    119.252     -0.177      0.001      0.861
 C2   C3 #6      H3    22   22    5    0     118.311    117.875      0.436      0.002      0.583
 C4   C3 #6      H3     3   22    5    0     116.256    116.738     -0.482      0.003      0.559
 O3   C4 #7      C3     7    3   22    0     120.151    121.851     -1.700      0.070      1.093
 O3   C4 #7      C10    7    3   37    1     122.209    119.968      2.241      0.080      0.734
 C3   C4 #7      C10   22    3   37    1     117.640    114.995      2.645      0.141      0.940
 C6   C5 #8      C10   37   37   37    0     120.183    119.977      0.206      0.001      0.669
 C6   C5 #8      H5    37   37    5    0     119.381    120.571     -1.190      0.018      0.563
 C10  C5 #8      H5    37   37    5    0     120.430    120.571     -0.141      0.000      0.563
 C5   C6 #9      C7    37   37   37    0     119.528    119.977     -0.449      0.003      0.669
 C5   C6 #9      H6    37   37    5    0     120.208    120.571     -0.363      0.002      0.563
 C7   C6 #9      H6    37   37    5    0     120.262    120.571     -0.309      0.001      0.563
 C6   C7 #10     C8    37   37   37    0     121.462    119.977      1.485      0.032      0.669
 C6   C7 #10     H7    37   37    5    0     118.368    120.571     -2.203      0.061      0.563
 C8   C7 #10     H7    37   37    5    0     120.170    120.571     -0.401      0.002      0.563
 C7   C8 #11     C9    37   37   37    0     119.804    119.977     -0.173      0.000      0.669
 C7   C8 #11     C12   37   37    1    0     116.532    120.419     -3.887      0.273      0.803
 C9   C8 #11     C12   37   37    1    0     123.632    120.419      3.213      0.178      0.803
 C1   C9 #12     C8     1   37   37    0     122.384    120.419      1.965      0.067      0.803
 C1   C9 #12     C10    1   37   37    0     120.146    120.419     -0.273      0.001      0.803
 C8   C9 #12     C10   37   37   37    0     117.371    119.977     -2.606      0.101      0.669
 C4   C10 #13    C5     3   37   37    1     116.599    114.475      2.124      0.078      0.798
 C4   C10 #13    C9     3   37   37    1     121.747    114.475      7.272      0.878      0.798
 C5   C10 #13    C9    37   37   37    0     121.637    119.977      1.660      0.040      0.669
 C1   C11 #14    H111   1    1    5    0     112.395    110.549      1.846      0.047      0.636
 C1   C11 #14    H112   1    1    5    0     110.789    110.549      0.240      0.001      0.636
 C1   C11 #14    H113   1    1    5    0     111.496    110.549      0.947      0.012      0.636
 H111 C11 #14    H112   5    1    5    0     106.220    108.836     -2.616      0.079      0.516
 H111 C11 #14    H113   5    1    5    0     107.785    108.836     -1.051      0.013      0.516
 H112 C11 #14    H113   5    1    5    0     107.899    108.836     -0.937      0.010      0.516
 C8   C12 #15    H121  37    1    5    0     110.096    109.491      0.605      0.005      0.627
 C8   C12 #15    H122  37    1    5    0     111.969    109.491      2.478      0.083      0.627
 C8   C12 #15    H123  37    1    5    0     111.206    109.491      1.715      0.040      0.627
 H121 C12 #15    H122   5    1    5    0     109.961    108.836      1.125      0.014      0.516
 H121 C12 #15    H123   5    1    5    0     107.430    108.836     -1.406      0.023      0.516
 H122 C12 #15    H123   5    1    5    0     106.010    108.836     -2.826      0.092      0.516

     TOTAL ANGLE STRAIN ENERGY =     4.1480


 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      H101   1    6   21    0     105.893     -0.610      0.008     -0.003      0.256
 H101 O1 #1      C1    21    6    1    0     105.893     -0.610      0.003     -0.001      0.143
 C2   O2 #2      C3    22    6   22    5      62.348      3.668      0.003      0.007      0.300
 C3   O2 #2      C2    22    6   22    5      62.348      3.668      0.013      0.036      0.300
 O1   C1 #4      C2     6    1   22    0     105.492     -3.421      0.008     -0.020      0.300
 C2   C1 #4      O1    22    1    6    0     105.492     -3.421      0.025     -0.064      0.300
 O1   C1 #4      C9     6    1   37    0     110.710      2.732      0.008      0.016      0.310
 C9   C1 #4      O1    37    1    6    0     110.710      2.732      0.051      0.056      0.160
 O1   C1 #4      C11    6    1    1    0     108.452      0.319      0.008      0.003      0.417
 C11  C1 #4      O1     1    1    6    0     108.452      0.319      0.028      0.004      0.173
 C2   C1 #4      C9    22    1   37    0     113.878      5.292      0.025      0.099      0.300
 C9   C1 #4      C2    37    1   22    0     113.878      5.292      0.051      0.205      0.300
 C2   C1 #4      C11   22    1    1    0     108.337     -1.788      0.025     -0.034      0.300
 C11  C1 #4      C2     1    1   22    0     108.337     -1.788      0.028     -0.038      0.300
 C9   C1 #4      C11   37    1    1    0     109.763      1.146      0.051      0.039      0.260
 C11  C1 #4      C9     1    1   37    0     109.763      1.146      0.028      0.012      0.152
 O2   C2 #5      C1     6   22    1    0     116.025      2.480      0.003      0.005      0.300
 C1   C2 #5      O2     1   22    6    0     116.025      2.480      0.025      0.046      0.300
 O2   C2 #5      C3     6   22   22    5      59.167     -1.544      0.003     -0.003      0.300
 C3   C2 #5      O2    22   22    6    5      59.167     -1.544     -0.007      0.009      0.300
 O2   C2 #5      H2     6   22    5    0     116.944     -0.892      0.003     -0.002      0.300
 H2   C2 #5      O2     5   22    6    0     116.944     -0.892      0.000      0.000      0.100
 C1   C2 #5      C3     1   22   22    0     120.700      2.454      0.025      0.031      0.199
 C3   C2 #5      C1    22   22    1    0     120.700      2.454     -0.007     -0.002      0.039
 C1   C2 #5      H2     1   22    5    0     113.692      1.904      0.025      0.008      0.067
 H2   C2 #5      C1     5   22    1    0     113.692      1.904      0.000      0.000      0.174
 C3   C2 #5      H2    22   22    5    0     119.357      1.482     -0.007     -0.003      0.108
 H2   C2 #5      C3     5   22   22    0     119.357      1.482      0.000      0.000      0.181
 O2   C3 #6      C2     6   22   22    5      58.485     -2.226      0.013     -0.022      0.300
 C2   C3 #6      O2    22   22    6    5      58.485     -2.226     -0.007      0.012      0.300
 O2   C3 #6      C4     6   22    3    0     114.844      1.198      0.013      0.012      0.300
 C4   C3 #6      O2     3   22    6    0     114.844      1.198      0.006      0.005      0.300
 O2   C3 #6      H3     6   22    5    0     117.161     -0.675      0.013     -0.007      0.300
 H3   C3 #6      O2     5   22    6    0     117.161     -0.675      0.001      0.000      0.100
 C2   C3 #6      C4    22   22    3    0     119.075     -0.177     -0.007      0.001      0.300
 C4   C3 #6      C2     3   22   22    0     119.075     -0.177      0.006     -0.001      0.300
 C2   C3 #6      H3    22   22    5    0     118.311      0.436     -0.007     -0.001      0.108
 H3   C3 #6      C2     5   22   22    0     118.311      0.436      0.001      0.000      0.181
 C4   C3 #6      H3     3   22    5    0     116.256     -0.482      0.006     -0.002      0.300
 H3   C3 #6      C4     5   22    3    0     116.256     -0.482      0.001      0.000      0.100
 O3   C4 #7      C3     7    3   22    0     120.151     -1.700      0.002     -0.002      0.300
 C3   C4 #7      O3    22    3    7    0     120.151     -1.700      0.006     -0.007      0.300
 O3   C4 #7      C10    7    3   37    2     122.209      2.241      0.002      0.006      0.707
 C10  C4 #7      O3    37    3    7    2     122.209      2.241      0.028      0.001      0.007
 C3   C4 #7      C10   22    3   37    2     117.640      2.645      0.006      0.011      0.300
 C10  C4 #7      C3    37    3   22    2     117.640      2.645      0.028      0.056      0.300
 C6   C5 #8      C10   37   37   37    0     120.183      0.206      0.013     -0.003     -0.411
 C10  C5 #8      C6    37   37   37    0     120.183      0.206      0.029     -0.006     -0.411
 C6   C5 #8      H5    37   37    5    0     119.381     -1.190      0.013     -0.010      0.250
 H5   C5 #8      C6     5   37   37    0     119.381     -1.190      0.005     -0.004      0.279
 C10  C5 #8      H5    37   37    5    0     120.430     -0.141      0.029     -0.003      0.250
 H5   C5 #8      C10    5   37   37    0     120.430     -0.141      0.005      0.000      0.279
 C5   C6 #9      C7    37   37   37    0     119.528     -0.449      0.013      0.006     -0.411
 C7   C6 #9      C5    37   37   37    0     119.528     -0.449      0.016      0.008     -0.411
 C5   C6 #9      H6    37   37    5    0     120.208     -0.363      0.013     -0.003      0.250
 H6   C6 #9      C5     5   37   37    0     120.208     -0.363      0.003     -0.001      0.279
 C7   C6 #9      H6    37   37    5    0     120.262     -0.309      0.016     -0.003      0.250
 H6   C6 #9      C7     5   37   37    0     120.262     -0.309      0.003     -0.001      0.279
 C6   C7 #10     C8    37   37   37    0     121.462      1.485      0.016     -0.025     -0.411
 C8   C7 #10     C6    37   37   37    0     121.462      1.485      0.036     -0.055     -0.411
 C6   C7 #10     H7    37   37    5    0     118.368     -2.203      0.016     -0.023      0.250
 H7   C7 #10     C6     5   37   37    0     118.368     -2.203      0.005     -0.008      0.279
 C8   C7 #10     H7    37   37    5    0     120.170     -0.401      0.036     -0.009      0.250
 H7   C7 #10     C8     5   37   37    0     120.170     -0.401      0.005     -0.002      0.279
 C7   C8 #11     C9    37   37   37    0     119.804     -0.173      0.036      0.006     -0.411
 C9   C8 #11     C7    37   37   37    0     119.804     -0.173      0.050      0.009     -0.411
 C7   C8 #11     C12   37   37    1    0     116.532     -3.887      0.036     -0.110      0.311
 C12  C8 #11     C7     1   37   37    0     116.532     -3.887      0.023     -0.111      0.485
 C9   C8 #11     C12   37   37    1    0     123.632      3.213      0.050      0.125      0.311
 C12  C8 #11     C9     1   37   37    0     123.632      3.213      0.023      0.092      0.485
 C1   C9 #12     C8     1   37   37    0     122.384      1.965      0.051      0.123      0.485
 C8   C9 #12     C1    37   37    1    0     122.384      1.965      0.050      0.077      0.311
 C1   C9 #12     C10    1   37   37    0     120.146     -0.273      0.051     -0.017      0.485
 C10  C9 #12     C1    37   37    1    0     120.146     -0.273      0.045     -0.010      0.311
 C8   C9 #12     C10   37   37   37    0     117.371     -2.606      0.050      0.134     -0.411
 C10  C9 #12     C8    37   37   37    0     117.371     -2.606      0.045      0.120     -0.411
 C4   C10 #13    C5     3   37   37    1     116.599      2.124      0.028      0.027      0.179
 C5   C10 #13    C4    37   37    3    1     116.599      2.124      0.029      0.033      0.217
 C4   C10 #13    C9     3   37   37    1     121.747      7.272      0.028      0.092      0.179
 C9   C10 #13    C4    37   37    3    1     121.747      7.272      0.045      0.177      0.217
 C5   C10 #13    C9    37   37   37    0     121.637      1.660      0.029     -0.049     -0.411
 C9   C10 #13    C5    37   37   37    0     121.637      1.660      0.045     -0.076     -0.411
 C1   C11 #14    H111   1    1    5    0     112.395      1.846      0.028      0.030      0.227
 H111 C11 #14    C1     5    1    1    0     112.395      1.846      0.001      0.000      0.070
 C1   C11 #14    H112   1    1    5    0     110.789      0.240      0.028      0.004      0.227
 H112 C11 #14    C1     5    1    1    0     110.789      0.240      0.004      0.000      0.070
 C1   C11 #14    H113   1    1    5    0     111.496      0.947      0.028      0.015      0.227
 H113 C11 #14    C1     5    1    1    0     111.496      0.947      0.003      0.001      0.070
 H111 C11 #14    H112   5    1    5    0     106.220     -2.616      0.001     -0.001      0.115
 H112 C11 #14    H111   5    1    5    0     106.220     -2.616      0.004     -0.003      0.115
 H111 C11 #14    H113   5    1    5    0     107.785     -1.051      0.001      0.000      0.115
 H113 C11 #14    H111   5    1    5    0     107.785     -1.051      0.003     -0.001      0.115
 H112 C11 #14    H113   5    1    5    0     107.899     -0.937      0.004     -0.001      0.115
 H113 C11 #14    H112   5    1    5    0     107.899     -0.937      0.003     -0.001      0.115
 C8   C12 #15    H121  37    1    5    0     110.096      0.605      0.023      0.010      0.287
 H121 C12 #15    C8     5    1   37    0     110.096      0.605      0.001      0.000      0.074
 C8   C12 #15    H122  37    1    5    0     111.969      2.478      0.023      0.042      0.287
 H122 C12 #15    C8     5    1   37    0     111.969      2.478     -0.001     -0.001      0.074
 C8   C12 #15    H123  37    1    5    0     111.206      1.715      0.023      0.029      0.287
 H123 C12 #15    C8     5    1   37    0     111.206      1.715      0.003      0.001      0.074
 H121 C12 #15    H122   5    1    5    0     109.961      1.125      0.001      0.000      0.115
 H122 C12 #15    H121   5    1    5    0     109.961      1.125     -0.001      0.000      0.115
 H121 C12 #15    H123   5    1    5    0     107.430     -1.406      0.001     -0.001      0.115
 H123 C12 #15    H121   5    1    5    0     107.430     -1.406      0.003     -0.001      0.115
 H122 C12 #15    H123   5    1    5    0     106.010     -2.826     -0.001      0.001      0.115
 H123 C12 #15    H122   5    1    5    0     106.010     -2.826      0.003     -0.003      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =     1.0948


 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   C4   C3   C10 #13        7  3 22 37         0.203       0.000      0.130
 O3   C4   C10  C3 #6          7  3 37 22        -0.208       0.000      0.130
 C3   C4   C10  O3 #3         22  3 37  7         0.198       0.000      0.130
 C6   C5   C10  H5 #18        37 37 37  5        -0.770       0.000      0.015
 C6   C5   H5   C10 #13       37 37  5 37         0.764       0.000      0.015
 C10  C5   H5   C6 #9         37 37  5 37        -0.772       0.000      0.015
 C5   C6   C7   H6 #19        37 37 37  5         0.417       0.000      0.015
 C5   C6   H6   C7 #10        37 37  5 37        -0.420       0.000      0.015
 C7   C6   H6   C5 #8         37 37  5 37         0.420       0.000      0.015
 C6   C7   C8   H7 #20        37 37 37  5        -0.295       0.000      0.015
 C6   C7   H7   C8 #11        37 37  5 37         0.286       0.000      0.015
 C8   C7   H7   C6 #9         37 37  5 37        -0.291       0.000      0.015
 C7   C8   C9   C12 #15       37 37 37  1         1.791       0.003      0.040
 C7   C8   C12  C9 #12        37 37  1 37        -1.737       0.003      0.040
 C9   C8   C12  C7 #10        37 37  1 37         1.867       0.003      0.040
 C1   C9   C8   C10 #13        1 37 37 37        -3.208       0.009      0.040
 C1   C9   C10  C8 #11         1 37 37 37         3.132       0.009      0.040
 C8   C9   C10  C1 #4         37 37 37  1        -3.050       0.008      0.040
 C4   C10  C5   C9 #12         3 37 37 37        -1.220       0.001      0.027
 C4   C10  C9   C5 #8          3 37 37 37         1.283       0.001      0.027
 C5   C10  C9   C4 #7         37 37 37  3        -1.282       0.001      0.027

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0383


 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 #4      C2 #5      O2        6   1  22   6     0      75.405     0.036   0.000   0.000   0.236
 O1   C1 #4      C2 #5      C3        6   1  22  22     0     143.478     0.158   0.000   0.000   0.236
 O1   C1 #4      C2 #5      H2        6   1  22   5     0     -64.494     0.003   0.000   0.000   0.236
 O1   C1 #4      C9 #12     C8        6   1  37  37     0      40.688     0.035   0.000   0.000   0.150
 O1   C1 #4      C9 #12     C10       6   1  37  37     0    -143.022     0.102   0.000   0.000   0.150
 O1   C1 #4      C11 #14    H111      6   1   1   5     0     -62.934     0.376  -0.654   1.072   0.279
 O1   C1 #4      C11 #14    H112      6   1   1   5     0      55.724     0.224  -0.654   1.072   0.279
 O1   C1 #4      C11 #14    H113      6   1   1   5     0     175.912     0.008  -0.654   1.072   0.279
 O2   C2 #5      C1 #4      C9        6  22   1  37     0     -46.197     0.029   0.000   0.000   0.236
 O2   C2 #5      C1 #4      C11       6  22   1   1     0    -168.627     0.020   0.000   0.000   0.236
 O2   C2 #5      C3 #6      C4        6  22  22   3     0     102.883     0.192   0.000   0.000   0.236
 O2   C2 #5      C3 #6      H3        6  22  22   5     0    -106.136     0.206   0.000   0.000   0.236
 O2   C3 #6      C2 #5      C1        6  22  22   1     0    -103.878     0.196   0.000   0.000   0.236
 O2   C3 #6      C2 #5      H2        6  22  22   5     0     105.647     0.204   0.000   0.000   0.236
 O2   C3 #6      C4 #7      O3        6  22   3   7     0    -132.176     0.580   0.000   0.400   0.400
 O2   C3 #6      C4 #7      C10       6  22   3  37     2      47.595     0.000   0.000   0.000   0.000
 O3   C4 #7      C3 #6      C2        7   3  22  22     0     161.506     0.127   0.000   0.400   0.400
 O3   C4 #7      C3 #6      H3        7   3  22   5     0       9.944     0.385   0.000   0.400   0.400
 O3   C4 #7      C10 #13    C5        7   3  37  37     1      17.799     0.211   0.000   2.256   0.000
 O3   C4 #7      C10 #13    C9        7   3  37  37     1    -163.636     0.179   0.000   2.256   0.000
 C1   C2 #5      O2 #2      C3        1  22   6  22     0     111.730     0.207   0.000   0.000   0.217
 C1   C2 #5      C3 #6      C4        1  22  22   3     0      -0.994     0.236   0.000   0.000   0.236
 C1   C2 #5      C3 #6      H3        1  22  22   5     0     149.987     0.118   0.000   0.000   0.236
 C1   C9 #12     C8 #11     C7        1  37  37  37     0     176.849     0.021   0.000   7.000   0.000
 C1   C9 #12     C8 #11     C12       1  37  37   1     0      -5.303     0.060   0.000   7.000   0.000
 C1   C9 #12     C10 #13    C4        1  37  37   3     0       5.707     0.069   0.000   7.000   0.000
 C1   C9 #12     C10 #13    C5        1  37  37  37     0    -175.800     0.038   0.000   7.000   0.000
 C2   O2 #2      C3 #6      C4       22   6  22   3     0    -110.138     0.203   0.000   0.000   0.217
 C2   O2 #2      C3 #6      H3       22   6  22   5     0     108.099     0.197   0.000   0.000   0.217
 C2   C1 #4      O1 #1      H101     22   1   6  21     0     -64.980     0.003   0.000   0.000   0.200
 C2   C1 #4      C9 #12     C8       22   1  37  37     0     159.350     0.053   0.000   0.000   0.200
 C2   C1 #4      C9 #12     C10      22   1  37  37     0     -24.360     0.129   0.000   0.000   0.200
 C2   C1 #4      C11 #14    H111     22   1   1   5     0    -176.965     0.002   0.000   0.000   0.300
 C2   C1 #4      C11 #14    H112     22   1   1   5     0     -58.306     0.001   0.000   0.000   0.300
 C2   C1 #4      C11 #14    H113     22   1   1   5     0      61.881     0.001   0.000   0.000   0.300
 C2   C3 #6      C4 #7      C10      22  22   3  37     2     -18.724     0.000   0.000   0.000   0.000
 C3   O2 #2      C2 #5      H2       22   6  22   5     0    -109.698     0.202   0.000   0.000   0.217
 C3   C2 #5      C1 #4      C9       22  22   1  37     0      21.876     0.167   0.000   0.000   0.236
 C3   C2 #5      C1 #4      C11      22  22   1   1     0    -100.554     0.180   0.000   0.000   0.236
 C3   C4 #7      C10 #13    C5       22   3  37  37     1    -161.967     0.240   0.000   2.500   0.000
 C3   C4 #7      C10 #13    C9       22   3  37  37     1      16.598     0.204   0.000   2.500   0.000
 C4   C3 #6      C2 #5      H2        3  22  22   5     0    -151.470     0.109   0.000   0.000   0.236
 C4   C10 #13    C5 #8      C6        3  37  37  37     0     177.561     0.013   0.000   7.000   0.000
 C4   C10 #13    C5 #8      H5        3  37  37   5     0      -1.546     0.005   0.000   7.000   0.000
 C4   C10 #13    C9 #12     C8        3  37  37  37     0    -177.821     0.010   0.000   7.000   0.000
 C5   C6 #9      C7 #10     C8       37  37  37  37     0       0.985     0.002   0.000   7.000   0.000
 C5   C6 #9      C7 #10     H7       37  37  37   5     0    -179.351     0.001   0.000   7.000   0.000
 C5   C10 #13    C9 #12     C8       37  37  37  37     0       0.672     0.001   0.000   7.000   0.000
 C6   C5 #8      C10 #13    C9       37  37  37  37     0      -1.006     0.002   0.000   7.000   0.000
 C6   C7 #10     C8 #11     C9       37  37  37  37     0      -1.304     0.004   0.000   7.000   0.000
 C6   C7 #10     C8 #11     C12      37  37  37   1     0    -179.302     0.001   0.000   7.000   0.000
 C7   C6 #9      C5 #8      C10      37  37  37  37     0       0.167     0.000   0.000   7.000   0.000
 C7   C6 #9      C5 #8      H5       37  37  37   5     0     179.283     0.001   0.000   7.000   0.000
 C7   C8 #11     C9 #12     C10      37  37  37  37     0       0.462     0.000   0.000   7.000   0.000
 C7   C8 #11     C12 #15    H121     37  37   1   5     0     102.820    -0.082   0.000  -0.420   0.391
 C7   C8 #11     C12 #15    H122     37  37   1   5     0    -134.526     0.124   0.000  -0.420   0.391
 C7   C8 #11     C12 #15    H123     37  37   1   5     0     -16.133     0.293   0.000  -0.420   0.391
 C8   C7 #10     C6 #9      H6       37  37  37   5     0    -179.497     0.001   0.000   7.000   0.000
 C8   C9 #12     C1 #4      C11      37  37   1   1     0     -79.007     0.433   0.000   0.449   0.000
 C9   C1 #4      O1 #1      H101     37   1   6  21     0      58.652     1.503   0.712   1.320  -0.507
 C9   C1 #4      C2 #5      H2       37   1  22   5     0     173.904     0.006   0.000   0.000   0.236
 C9   C1 #4      C11 #14    H111     37   1   1   5     0      58.131     0.001   0.000   0.000   0.389
 C9   C1 #4      C11 #14    H112     37   1   1   5     0     176.789     0.003   0.000   0.000   0.389
 C9   C1 #4      C11 #14    H113     37   1   1   5     0     -63.023     0.002   0.000   0.000   0.389
 C9   C8 #11     C7 #10     H7       37  37  37   5     0     179.038     0.002   0.000   7.000   0.000
 C9   C8 #11     C12 #15    H121     37  37   1   5     0     -75.093    -0.334   0.000  -0.420   0.391
 C9   C8 #11     C12 #15    H122     37  37   1   5     0      47.561    -0.189   0.000  -0.420   0.391
 C9   C8 #11     C12 #15    H123     37  37   1   5     0     165.954     0.026   0.000  -0.420   0.391
 C9   C10 #13    C5 #8      H5       37  37  37   5     0     179.888     0.000   0.000   7.000   0.000
 C10  C4 #7      C3 #6      H3       37   3  22   5     2    -170.286     0.000   0.000   0.000   0.000
 C10  C5 #8      C6 #9      H6       37  37  37   5     0    -179.351     0.001   0.000   7.000   0.000
 C10  C9 #12     C1 #4      C11      37  37   1   1     0      97.283     0.442   0.000   0.449   0.000
 C10  C9 #12     C8 #11     C12      37  37  37   1     0     178.310     0.006   0.000   7.000   0.000
 C11  C1 #4      O1 #1      H101      1   1   6  21     0     179.130     0.000   0.000   0.270   0.237
 C11  C1 #4      C2 #5      H2        1   1  22   5     0      51.474     0.012   0.000   0.000   0.236
 C12  C8 #11     C7 #10     H7        1  37  37   5     0       1.040     0.002   0.000   7.000   0.000
 H2   C2 #5      C3 #6      H3        5  22  22   5     0      -0.489     0.236   0.000   0.000   0.236
 H5   C5 #8      C6 #9      H6        5  37  37   5     0      -0.235     0.000   0.000   7.000   0.000
 H6   C6 #9      C7 #10     H7        5  37  37   5     0       0.167     0.000   0.000   7.000   0.000

   TOTAL TORSION STRAIN ENERGY =     8.2375


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

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    46.582    29.352    62.142   -32.790    15.268     1.961

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 O2 #2      O1 #1       2.999    0.151    0.614   -0.463   16.439  3.558  0.076 
 O3 #3      O2 #2       3.458   -0.075    0.098   -0.173   11.979  3.526  0.076 
 C1 #4      O3 #3       4.163   -0.050    0.017   -0.067  -23.294  3.747  0.067 
 C2 #5      O3 #3       3.651   -0.063    0.101   -0.164    1.803  3.776  0.066 
 C3 #6      O1 #1       3.658   -0.063    0.108   -0.172   -2.192  3.799  0.067 
 C4 #7      O1 #1       4.201   -0.051    0.018   -0.069  -25.696  3.799  0.067 
 C4 #7      C1 #4       2.976    1.033    1.897   -0.864   20.648  3.961  0.068 
 C5 #8      O2 #2       4.178   -0.056    0.029   -0.085    3.487  3.936  0.063 
 C5 #8      O3 #3       2.796    1.724    2.797   -1.072    7.481  3.916  0.061 
 C5 #8      C1 #4       3.863   -0.058    0.131   -0.188   -4.950  4.075  0.067 
 C5 #8      C2 #5       4.309   -0.061    0.035   -0.096    0.537  4.095  0.067 
 C5 #8      C3 #6       3.767   -0.040    0.190   -0.231   -0.470  4.095  0.067 
 C6 #9      O3 #3       4.180   -0.053    0.026   -0.079    6.712  3.916  0.061 
 C6 #9      C1 #4       4.380   -0.057    0.026   -0.083   -5.831  4.075  0.067 
 C6 #9      C4 #7       3.745   -0.035    0.205   -0.240   -4.762  4.095  0.067 
 C7 #10     O1 #1       4.316   -0.050    0.019   -0.068    7.758  3.936  0.063 
 C7 #10     C1 #4       3.879   -0.059    0.124   -0.184   -4.930  4.075  0.067 
 C7 #10     C4 #7       4.260   -0.063    0.040   -0.103   -5.591  4.095  0.067 
 C8 #11     O1 #1       2.942    1.019    1.844   -0.825    8.122  3.936  0.063 
 C8 #11     O2 #2       4.196   -0.055    0.027   -0.082    3.322  3.936  0.063 
 C8 #11     C2 #5       3.862   -0.056    0.140   -0.196    0.429  4.095  0.067 
 C8 #11     C3 #6       4.348   -0.060    0.031   -0.090   -0.520  4.095  0.067 
 C8 #11     C4 #7       3.813   -0.049    0.164   -0.213   -4.476  4.095  0.067 
 C8 #11     C5 #8       2.810    3.757    5.547   -1.790    1.875  4.193  0.068 
 C9 #12     O2 #2       2.957    0.955    1.754   -0.799    3.518  3.936  0.063 
 C9 #12     O3 #3       3.639   -0.043    0.153   -0.197    5.523  3.916  0.061 
 C9 #12     C3 #6       2.938    1.798    2.943   -1.145   -0.574  4.095  0.067 
 C9 #12     C6 #9       2.844    3.332    4.990   -1.658    1.852  4.193  0.068 
 C10 #13    O1 #1       3.672   -0.047    0.150   -0.197   -3.923  3.936  0.063 
 C10 #13    O2 #2       2.963    0.927    1.714   -0.787   -2.109  3.936  0.063 
 C10 #13    C2 #5       2.916    1.959    3.161   -1.201   -0.340  4.095  0.067 
 C10 #13    C7 #10      2.777    4.208    6.135   -1.927   -1.139  4.193  0.068 
 C11 #14    O2 #2       3.787   -0.068    0.064   -0.132    0.000  3.771  0.068 
 C11 #14    C3 #6       3.468    0.028    0.350   -0.322    0.000  3.961  0.068 
 C11 #14    C4 #7       3.758   -0.059    0.132   -0.191    0.000  3.961  0.068 
 C11 #14    C5 #8       4.614   -0.046    0.013   -0.059    0.000  4.075  0.067 
 C11 #14    C7 #10      4.521   -0.050    0.017   -0.067    0.000  4.075  0.067 
 C11 #14    C8 #11      3.290    0.336    0.870   -0.534    0.000  4.075  0.067 
 C11 #14    C10 #13     3.423    0.145    0.558   -0.414    0.000  4.075  0.067 
 C12 #15    O1 #1       2.801    1.200    2.131   -0.931  -11.367  3.771  0.068 
 C12 #15    C1 #4       3.086    0.565    1.224   -0.659    5.909  3.938  0.068 
 C12 #15    C2 #5       4.516   -0.045    0.012   -0.057   -0.491  3.961  0.068 
 C12 #15    C5 #8       4.316   -0.060    0.032   -0.091   -1.637  4.075  0.067 
 C12 #15    C6 #9       3.785   -0.047    0.168   -0.215   -1.398  4.075  0.067 
 C12 #15    C10 #13     3.849   -0.056    0.137   -0.193    0.790  4.075  0.067 
 C12 #15    C11 #14     3.542   -0.017    0.254   -0.270    0.000  3.938  0.068 
 H2 #16     O1 #1       2.663    0.206    0.504   -0.298   -6.243  3.325  0.035 
 H2 #16     C4 #7       3.488   -0.026    0.046   -0.072    3.406  3.633  0.027 
 H2 #16     C9 #12      3.508   -0.016    0.066   -0.082   -1.005  3.793  0.025 
 H2 #16     C10 #13     3.966   -0.023    0.014   -0.037    0.713  3.793  0.025 
 H2 #16     C11 #14     2.681    0.476    0.854   -0.377    0.000  3.599  0.028 
 H3 #17     O3 #3       2.572    0.299    0.649   -0.350   -5.415  3.280  0.036 
 H3 #17     C1 #4       3.525   -0.028    0.037   -0.064    3.612  3.599  0.028 
 H3 #17     C9 #12      3.990   -0.022    0.013   -0.035   -1.179  3.793  0.025 
 H3 #17     C10 #13     3.487   -0.014    0.071   -0.085    0.607  3.793  0.025 
 H3 #17     H2 #16      2.536    0.029    0.150   -0.121    0.963  2.970  0.022 
 H5 #18     O3 #3       2.491    0.477    0.907   -0.430  -11.174  3.280  0.036 
 H5 #18     C4 #7       2.648    0.612    1.037   -0.424    6.699  3.633  0.027 
 H5 #18     C7 #10      3.384   -0.002    0.102   -0.103   -1.632  3.793  0.025 
 H5 #18     C8 #11      3.899   -0.024    0.017   -0.041   -1.810  3.793  0.025 
 H5 #18     C9 #12      3.448   -0.011    0.081   -0.092   -1.533  3.793  0.025 
 H6 #19     C8 #11      3.426   -0.008    0.087   -0.095   -1.542  3.793  0.025 
 H6 #19     C9 #12      3.931   -0.023    0.016   -0.039   -1.795  3.793  0.025 
 H6 #19     C10 #13     3.405   -0.005    0.094   -0.099    0.932  3.793  0.025 
 H6 #19     H5 #18      2.468    0.061    0.205   -0.144    2.226  2.970  0.022 
 H7 #20     C5 #8       3.377   -0.001    0.104   -0.105   -1.635  3.793  0.025 
 H7 #20     C9 #12      3.442   -0.010    0.083   -0.093   -1.535  3.793  0.025 
 H7 #20     C10 #13     3.866   -0.024    0.019   -0.043    1.096  3.793  0.025 
 H7 #20     C12 #15     2.663    0.519    0.913   -0.394    1.976  3.599  0.028 
 H7 #20     H6 #19      2.456    0.068    0.216   -0.148    2.236  2.970  0.022 
 H101 #21   C2 #5       2.495    0.456    0.856   -0.400   -1.840  3.299  0.033 
 H101 #21   C8 #11      3.031   -0.001    0.132   -0.133   -6.186  3.403  0.031 
 H101 #21   C9 #12      2.558    0.473    0.870   -0.397   -5.481  3.403  0.031 
 H101 #21   C10 #13     3.635   -0.027    0.013   -0.041    3.107  3.403  0.031 
 H101 #21   C11 #14     3.238   -0.033    0.038   -0.071    0.000  3.276  0.033 
 H101 #21   C12 #15     3.028   -0.022    0.089   -0.111    6.193  3.276  0.033 
 H111 #22   O1 #1       2.718    0.140    0.402   -0.261    0.000  3.325  0.035 
 H111 #22   C2 #5       3.442   -0.024    0.054   -0.078    0.000  3.633  0.027 
 H111 #22   C8 #11      3.057    0.128    0.327   -0.199    0.000  3.793  0.025 
 H111 #22   C9 #12      2.773    0.529    0.902   -0.373    0.000  3.793  0.025 
 H111 #22   C10 #13     3.851   -0.024    0.020   -0.044    0.000  3.793  0.025 
 H111 #22   C12 #15     2.997    0.075    0.260   -0.184    0.000  3.599  0.028 
 H112 #23   O1 #1       2.640    0.239    0.554   -0.316    0.000  3.325  0.035 
 H112 #23   C2 #5       2.705    0.471    0.842   -0.371    0.000  3.633  0.027 
 H112 #23   C3 #6       3.888   -0.024    0.011   -0.035    0.000  3.633  0.027 
 H112 #23   C9 #12      3.477   -0.014    0.073   -0.087    0.000  3.793  0.025 
 H112 #23   H2 #16      2.462    0.064    0.210   -0.146    0.000  2.970  0.022 
 H113 #24   O1 #1       3.366   -0.035    0.030   -0.065    0.000  3.325  0.035 
 H113 #24   C2 #5       2.744    0.390    0.728   -0.338    0.000  3.633  0.027 
 H113 #24   C3 #6       3.309   -0.013    0.088   -0.101    0.000  3.633  0.027 
 H113 #24   C4 #7       3.400   -0.021    0.063   -0.085    0.000  3.633  0.027 
 H113 #24   C8 #11      3.712   -0.024    0.032   -0.057    0.000  3.793  0.025 
 H113 #24   C9 #12      2.799    0.470    0.821   -0.351    0.000  3.793  0.025 
 H113 #24   C10 #13     3.280    0.021    0.147   -0.127    0.000  3.793  0.025 
 H113 #24   H2 #16      3.014   -0.021    0.018   -0.039    0.000  2.970  0.022 
 H121 #25   O1 #1       2.586    0.330    0.691   -0.360    0.000  3.325  0.035 
 H121 #25   C1 #4       3.294   -0.015    0.085   -0.100    0.000  3.599  0.028 
 H121 #25   C7 #10      3.090    0.105    0.291   -0.186    0.000  3.793  0.025 
 H121 #25   C9 #12      2.998    0.179    0.405   -0.226    0.000  3.793  0.025 
 H121 #25   H101 #21    2.548   -0.010    0.066   -0.077    0.000  2.792  0.021 
 H122 #26   O1 #1       2.598    0.307    0.656   -0.349    0.000  3.325  0.035 
 H122 #26   C1 #4       2.893    0.153    0.385   -0.232    0.000  3.599  0.028 
 H122 #26   C7 #10      3.301    0.015    0.136   -0.121    0.000  3.793  0.025 
 H122 #26   C9 #12      2.852    0.370    0.681   -0.311    0.000  3.793  0.025 
 H122 #26   C11 #14     2.919    0.130    0.349   -0.219    0.000  3.599  0.028 
 H122 #26   H111 #22    2.186    0.426    0.740   -0.313    0.000  2.970  0.022 
 H123 #27   C6 #9       3.953   -0.023    0.014   -0.038    0.000  3.793  0.025 
 H123 #27   C7 #10      2.567    1.235    1.844   -0.609    0.000  3.793  0.025 
 H123 #27   C9 #12      3.473   -0.013    0.074   -0.087    0.000  3.793  0.025 
 H123 #27   H7 #20      2.290    0.229    0.462   -0.233    0.000  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


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

 New Subject Molecule:
                                                                       9832115511

 
 
 New Structure Name/Conformational Index: CUCHOX

 RING  1 HAS   2 SUBRINGS
  SUBRING           1 IS A 3-MEMBERED RING
 SUBRING  2 has  0 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>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 O2 #1         6    C10 #2        1    O3 #3         7    C2 #4         3
 O4 #5         7    C1 #6        22    C3 #7         1    C7 #8         3
 C4 #9         1    C5 #10       22    C9 #11        3    C6 #12       22
 C11 #13       1    O1 #14        7    C8 #15        1    H2 #16       21
 H61 #17       5    H62 #18       5    H31 #19       5    H32 #20       5
 H111 #21      5    H112 #22      5    H113 #23      5    H101 #24      5
 H102 #25      5    H103 #26      5    H81 #27       5    H82 #28       5
 H83 #29       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 O2 #1       OR     C10 #2      CR     O3 #3       O=CR   C2 #4       C=OR
 O4 #5       O=CR   C1 #6       CR3R   C3 #7       CR     C7 #8       C=OR
 C4 #9       CR     C5 #10      CR3R   C9 #11      C=OR   C6 #12      CR3R
 C11 #13     CR     O1 #14      O=CR   C8 #15      CR     H2 #16      HOR 
 H61 #17     HC     H62 #18     HC     H31 #19     HC     H32 #20     HC  
 H111 #21    HC     H112 #22    HC     H113 #23    HC     H101 #24    HC  
 H102 #25    HC     H103 #26    HC     H81 #27     HC     H82 #28     HC  
 H83 #29     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 O2 #1     -0.680    C10 #2     0.061    O3 #3     -0.570    C2 #4      0.509
 O4 #5     -0.570    C1 #6      0.000    C3 #7      0.061    C7 #8      0.509
 C4 #9      0.375    C5 #10    -0.095    C9 #11     0.509    C6 #12    -0.200
 C11 #13    0.000    O1 #14    -0.570    C8 #15     0.061    H2 #16     0.400
 H61 #17    0.100    H62 #18    0.100    H31 #19    0.000    H32 #20    0.000
 H111 #21   0.000    H112 #22   0.000    H113 #23   0.000    H101 #24   0.000
 H102 #25   0.000    H103 #26   0.000    H81 #27    0.000    H82 #28    0.000
 H83 #29    0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 O2 #1      0.000    C10 #2     0.000    O3 #3      0.000    C2 #4      0.000
 O4 #5      0.000    C1 #6      0.000    C3 #7      0.000    C7 #8      0.000
 C4 #9      0.000    C5 #10     0.000    C9 #11     0.000    C6 #12     0.000
 C11 #13    0.000    O1 #14     0.000    C8 #15     0.000    H2 #16     0.000
 H61 #17    0.000    H62 #18    0.000    H31 #19    0.000    H32 #20    0.000
 H111 #21   0.000    H112 #22   0.000    H113 #23   0.000    H101 #24   0.000
 H102 #25   0.000    H103 #26   0.000    H81 #27    0.000    H82 #28    0.000
 H83 #29    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     12.51668
 
 Bond Stretching          2.51898
 Angle Bending            8.06896
 Out-of-Plane Bending     0.05636
 Stretch-Bend            -1.09111
 Bond Torsion
     Rotatable Bonds      4.38177
     Ring Bonds          10.25236
     Total Torsion       14.63412
 Nonbonded
     vdW Repulsion       41.85001
     vdW Attraction     -30.02419
     Net vdW             11.82581
 Electrostatic          -23.49646
 
     RMS gradient =  2.36E-02 Kcal/A
 OPTIMOL>  # anal
 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
 ----------------------------------------------------------------------------------------
 O2 #1      C4 #9          6    1     0      1.427    1.418    0.009     0.029     5.047
 O2 #1      H2 #16         6   21     0      0.972    0.972    0.000     0.000     7.794
 C10 #2     C9 #11         1    3     0      1.503    1.492    0.011     0.035     4.190
 C10 #2     H101 #24       1    5     0      1.094    1.093    0.001     0.000     4.766
 C10 #2     H102 #25       1    5     0      1.092    1.093   -0.001     0.000     4.766
 C10 #2     H103 #26       1    5     0      1.093    1.093    0.000     0.000     4.766
 O3 #3      C7 #8          7    3     0      1.225    1.222    0.003     0.007    12.950
 C2 #4      C1 #6          3   22     0      1.488    1.465    0.023     0.162     4.593
 C2 #4      C3 #7          3    1     0      1.506    1.492    0.014     0.059     4.190
 C2 #4      O1 #14         3    7     0      1.220    1.222   -0.002     0.005    12.950
 O4 #5      C9 #11         7    3     0      1.227    1.222    0.005     0.027    12.950
 C1 #6      C5 #10        22   22     0      1.525    1.499    0.026     0.178     3.969
 C1 #6      C9 #11        22    3     0      1.496    1.465    0.031     0.305     4.593
 C1 #6      C6 #12        22   22     0      1.522    1.499    0.023     0.147     3.969
 C3 #7      C4 #9          1    1     0      1.546    1.508    0.038     0.410     4.258
 C3 #7      H31 #19        1    5     0      1.095    1.093    0.002     0.001     4.766
 C3 #7      H32 #20        1    5     0      1.094    1.093    0.001     0.001     4.766
 C7 #8      C5 #10         3   22     0      1.494    1.465    0.029     0.266     4.593
 C7 #8      C8 #15         3    1     0      1.500    1.492    0.008     0.020     4.190
 C4 #9      C5 #10         1   22     0      1.527    1.482    0.045     0.576     4.286
 C4 #9      C11 #13        1    1     0      1.530    1.508    0.022     0.140     4.258
 C5 #10     C6 #12        22   22     0      1.521    1.499    0.022     0.131     3.969
 C6 #12     H61 #17       22    5     0      1.087    1.082    0.005     0.009     5.191
 C6 #12     H62 #18       22    5     0      1.084    1.082    0.002     0.002     5.191
 C11 #13    H111 #21       1    5     0      1.096    1.093    0.003     0.003     4.766
 C11 #13    H112 #22       1    5     0      1.096    1.093    0.003     0.004     4.766
 C11 #13    H113 #23       1    5     0      1.095    1.093    0.002     0.001     4.766
 C8 #15     H81 #27        1    5     0      1.093    1.093    0.000     0.000     4.766
 C8 #15     H82 #28        1    5     0      1.093    1.093    0.000     0.000     4.766
 C8 #15     H83 #29        1    5     0      1.092    1.093   -0.001     0.000     4.766

      TOTAL BOND STRAIN ENERGY =     2.5190


 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
 -------------------------------------------------------------------------------------------------
 C4   O2 #1      H2     1    6   21    0     109.654    106.503      3.151      0.169      0.793
 C9   C10 #2     H101   3    1    5    0     109.226    108.385      0.841      0.010      0.650
 C9   C10 #2     H102   3    1    5    0     109.533    108.385      1.148      0.019      0.650
 C9   C10 #2     H103   3    1    5    0     110.653    108.385      2.268      0.072      0.650
 H101 C10 #2     H102   5    1    5    0     109.475    108.836      0.639      0.005      0.516
 H101 C10 #2     H103   5    1    5    0     108.097    108.836     -0.739      0.006      0.516
 H102 C10 #2     H103   5    1    5    0     109.829    108.836      0.993      0.011      0.516
 C1   C2 #4      C3    22    3    1    0     110.785    115.001     -4.216      0.372      0.928
 C1   C2 #4      O1    22    3    7    0     123.370    121.851      1.519      0.055      1.093
 C3   C2 #4      O1     1    3    7    0     125.779    124.410      1.369      0.038      0.938
 C2   C1 #6      C5     3   22   22    0     107.113    119.252    -12.139      3.017      0.861
 C2   C1 #6      C9     3   22    3    0     120.012    122.977     -2.965      0.161      0.819
 C2   C1 #6      C6     3   22   22    0     116.754    119.252     -2.498      0.120      0.861
 C5   C1 #6      C9    22   22    3    0     120.026    119.252      0.774      0.011      0.861
 C5   C1 #6      C6    22   22   22    3      59.892     60.000     -0.108      0.000      0.171
 C9   C1 #6      C6     3   22   22    0     118.077    119.252     -1.175      0.026      0.861
 C2   C3 #7      C4     3    1    1    0     105.297    107.517     -2.220      0.085      0.777
 C2   C3 #7      H31    3    1    5    0     108.606    108.385      0.221      0.001      0.650
 C2   C3 #7      H32    3    1    5    0     109.087    108.385      0.702      0.007      0.650
 C4   C3 #7      H31    1    1    5    0     112.010    110.549      1.461      0.029      0.636
 C4   C3 #7      H32    1    1    5    0     112.589    110.549      2.040      0.057      0.636
 H31  C3 #7      H32    5    1    5    0     109.094    108.836      0.258      0.001      0.516
 O3   C7 #8      C5     7    3   22    0     119.550    121.851     -2.301      0.129      1.093
 O3   C7 #8      C8     7    3    1    0     123.781    124.410     -0.629      0.008      0.938
 C5   C7 #8      C8    22    3    1    0     116.669    115.001      1.668      0.056      0.928
 O2   C4 #9      C3     6    1    1    0     110.601    108.133      2.468      0.130      0.992
 O2   C4 #9      C5     6    1   22    0     108.586    108.913     -0.327      0.003      1.287
 O2   C4 #9      C11    6    1    1    0     107.053    108.133     -1.080      0.026      0.992
 C3   C4 #9      C5     1    1   22    0     107.379    110.125     -2.746      0.169      1.001
 C3   C4 #9      C11    1    1    1    0     109.899    109.608      0.291      0.002      0.851
 C5   C4 #9      C11   22    1    1    0     113.336    110.125      3.211      0.221      1.001
 C1   C5 #10     C7    22   22    3    0     119.004    119.252     -0.248      0.001      0.861
 C1   C5 #10     C4    22   22    1    0     107.651    118.246    -10.595      2.302      0.871
 C1   C5 #10     C6    22   22   22    3      59.976     60.000     -0.024      0.000      0.171
 C7   C5 #10     C4     3   22    1    0     118.869    121.424     -2.555      0.122      0.836
 C7   C5 #10     C6     3   22   22    0     117.749    119.252     -1.503      0.043      0.861
 C4   C5 #10     C6     1   22   22    0     118.978    118.246      0.732      0.010      0.871
 C10  C9 #11     O4     1    3    7    0     122.782    124.410     -1.628      0.055      0.938
 C10  C9 #11     C1     1    3   22    0     117.090    115.001      2.089      0.088      0.928
 O4   C9 #11     C1     7    3   22    0     120.126    121.851     -1.725      0.072      1.093
 C1   C6 #12     C5    22   22   22    3      60.132     60.000      0.132      0.000      0.171
 C1   C6 #12     H61   22   22    5    0     117.849    117.875     -0.026      0.000      0.583
 C1   C6 #12     H62   22   22    5    0     118.258    117.875      0.383      0.002      0.583
 C5   C6 #12     H61   22   22    5    0     119.013    117.875      1.138      0.016      0.583
 C5   C6 #12     H62   22   22    5    0     120.213    117.875      2.338      0.069      0.583
 H61  C6 #12     H62    5   22    5    0     112.206    114.938     -2.732      0.040      0.242
 C4   C11 #13    H111   1    1    5    0     111.308    110.549      0.759      0.008      0.636
 C4   C11 #13    H112   1    1    5    0     110.660    110.549      0.111      0.000      0.636
 C4   C11 #13    H113   1    1    5    0     111.805    110.549      1.256      0.022      0.636
 H111 C11 #13    H112   5    1    5    0     105.963    108.836     -2.873      0.095      0.516
 H111 C11 #13    H113   5    1    5    0     108.457    108.836     -0.379      0.002      0.516
 H112 C11 #13    H113   5    1    5    0     108.427    108.836     -0.409      0.002      0.516
 C7   C8 #15     H81    3    1    5    0     109.331    108.385      0.946      0.013      0.650
 C7   C8 #15     H82    3    1    5    0     110.287    108.385      1.902      0.051      0.650
 C7   C8 #15     H83    3    1    5    0     109.565    108.385      1.180      0.020      0.650
 H81  C8 #15     H82    5    1    5    0     108.272    108.836     -0.564      0.004      0.516
 H81  C8 #15     H83    5    1    5    0     109.468    108.836      0.632      0.005      0.516
 H82  C8 #15     H83    5    1    5    0     109.895    108.836      1.059      0.013      0.516

     TOTAL ANGLE STRAIN ENERGY =     8.0690


 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
 -------------------------------------------------------------------------------------------------
 C4   O2 #1      H2     1    6   21    0     109.654      3.151      0.009      0.018      0.256
 H2   O2 #1      C4    21    6    1    0     109.654      3.151      0.000      0.000      0.143
 C9   C10 #2     H101   3    1    5    0     109.226      0.841      0.011      0.004      0.157
 H101 C10 #2     C9     5    1    3    0     109.226      0.841      0.001      0.000      0.115
 C9   C10 #2     H102   3    1    5    0     109.533      1.148      0.011      0.005      0.157
 H102 C10 #2     C9     5    1    3    0     109.533      1.148     -0.001      0.000      0.115
 C9   C10 #2     H103   3    1    5    0     110.653      2.268      0.011      0.010      0.157
 H103 C10 #2     C9     5    1    3    0     110.653      2.268      0.000      0.000      0.115
 H101 C10 #2     H102   5    1    5    0     109.475      0.639      0.001      0.000      0.115
 H102 C10 #2     H101   5    1    5    0     109.475      0.639     -0.001      0.000      0.115
 H101 C10 #2     H103   5    1    5    0     108.097     -0.739      0.001      0.000      0.115
 H103 C10 #2     H101   5    1    5    0     108.097     -0.739      0.000      0.000      0.115
 H102 C10 #2     H103   5    1    5    0     109.829      0.993     -0.001      0.000      0.115
 H103 C10 #2     H102   5    1    5    0     109.829      0.993      0.000      0.000      0.115
 C1   C2 #4      C3    22    3    1    0     110.785     -4.216      0.023     -0.072      0.300
 C3   C2 #4      C1     1    3   22    0     110.785     -4.216      0.014     -0.045      0.300
 C1   C2 #4      O1    22    3    7    0     123.370      1.519      0.023      0.026      0.300
 O1   C2 #4      C1     7    3   22    0     123.370      1.519     -0.002     -0.003      0.300
 C3   C2 #4      O1     1    3    7    0     125.779      1.369      0.014      0.008      0.154
 O1   C2 #4      C3     7    3    1    0     125.779      1.369     -0.002     -0.007      0.856
 C2   C1 #6      C5     3   22   22    0     107.113    -12.139      0.023     -0.207      0.300
 C5   C1 #6      C2    22   22    3    0     107.113    -12.139      0.026     -0.234      0.300
 C2   C1 #6      C9     3   22    3    0     120.012     -2.965      0.023     -0.051      0.300
 C9   C1 #6      C2     3   22    3    0     120.012     -2.965      0.031     -0.070      0.300
 C2   C1 #6      C6     3   22   22    0     116.754     -2.498      0.023     -0.043      0.300
 C6   C1 #6      C2    22   22    3    0     116.754     -2.498      0.023     -0.044      0.300
 C5   C1 #6      C9    22   22    3    0     120.026      0.774      0.026      0.015      0.300
 C9   C1 #6      C5     3   22   22    0     120.026      0.774      0.031      0.018      0.300
 C9   C1 #6      C6     3   22   22    0     118.077     -1.175      0.031     -0.028      0.300
 C6   C1 #6      C9    22   22    3    0     118.077     -1.175      0.023     -0.021      0.300
 C2   C3 #7      C4     3    1    1    0     105.297     -2.220      0.014     -0.007      0.092
 C4   C3 #7      C2     1    1    3    0     105.297     -2.220      0.038     -0.045      0.211
 C2   C3 #7      H31    3    1    5    0     108.606      0.221      0.014      0.001      0.157
 H31  C3 #7      C2     5    1    3    0     108.606      0.221      0.002      0.000      0.115
 C2   C3 #7      H32    3    1    5    0     109.087      0.702      0.014      0.004      0.157
 H32  C3 #7      C2     5    1    3    0     109.087      0.702      0.001      0.000      0.115
 C4   C3 #7      H31    1    1    5    0     112.010      1.461      0.038      0.032      0.227
 H31  C3 #7      C4     5    1    1    0     112.010      1.461      0.002      0.000      0.070
 C4   C3 #7      H32    1    1    5    0     112.589      2.040      0.038      0.044      0.227
 H32  C3 #7      C4     5    1    1    0     112.589      2.040      0.001      0.000      0.070
 H31  C3 #7      H32    5    1    5    0     109.094      0.258      0.002      0.000      0.115
 H32  C3 #7      H31    5    1    5    0     109.094      0.258      0.001      0.000      0.115
 O3   C7 #8      C5     7    3   22    0     119.550     -2.301      0.003     -0.005      0.300
 C5   C7 #8      O3    22    3    7    0     119.550     -2.301      0.029     -0.051      0.300
 O3   C7 #8      C8     7    3    1    0     123.781     -0.629      0.003     -0.004      0.856
 C8   C7 #8      O3     1    3    7    0     123.781     -0.629      0.008     -0.002      0.154
 C5   C7 #8      C8    22    3    1    0     116.669      1.668      0.029      0.037      0.300
 C8   C7 #8      C5     1    3   22    0     116.669      1.668      0.008      0.010      0.300
 O2   C4 #9      C3     6    1    1    0     110.601      2.468      0.009      0.023      0.417
 C3   C4 #9      O2     1    1    6    0     110.601      2.468      0.038      0.041      0.173
 O2   C4 #9      C5     6    1   22    0     108.586     -0.327      0.009     -0.002      0.300
 C5   C4 #9      O2    22    1    6    0     108.586     -0.327      0.045     -0.011      0.300
 O2   C4 #9      C11    6    1    1    0     107.053     -1.080      0.009     -0.010      0.417
 C11  C4 #9      O2     1    1    6    0     107.053     -1.080      0.022     -0.010      0.173
 C3   C4 #9      C5     1    1   22    0     107.379     -2.746      0.038     -0.079      0.300
 C5   C4 #9      C3    22    1    1    0     107.379     -2.746      0.045     -0.094      0.300
 C3   C4 #9      C11    1    1    1    0     109.899      0.291      0.038      0.006      0.206
 C11  C4 #9      C3     1    1    1    0     109.899      0.291      0.022      0.003      0.206
 C5   C4 #9      C11   22    1    1    0     113.336      3.211      0.045      0.109      0.300
 C11  C4 #9      C5     1    1   22    0     113.336      3.211      0.022      0.053      0.300
 C1   C5 #10     C7    22   22    3    0     119.004     -0.248      0.026     -0.005      0.300
 C7   C5 #10     C1     3   22   22    0     119.004     -0.248      0.029     -0.005      0.300
 C1   C5 #10     C4    22   22    1    0     107.651    -10.595      0.026     -0.027      0.039
 C4   C5 #10     C1     1   22   22    0     107.651    -10.595      0.045     -0.239      0.199
 C7   C5 #10     C4     3   22    1    0     118.869     -2.555      0.029     -0.056      0.300
 C4   C5 #10     C7     1   22    3    0     118.869     -2.555      0.045     -0.087      0.300
 C7   C5 #10     C6     3   22   22    0     117.749     -1.503      0.029     -0.033      0.300
 C6   C5 #10     C7    22   22    3    0     117.749     -1.503      0.022     -0.025      0.300
 C4   C5 #10     C6     1   22   22    0     118.978      0.732      0.045      0.017      0.199
 C6   C5 #10     C4    22   22    1    0     118.978      0.732      0.022      0.002      0.039
 C10  C9 #11     O4     1    3    7    0     122.782     -1.628      0.011     -0.007      0.154
 O4   C9 #11     C10    7    3    1    0     122.782     -1.628      0.005     -0.019      0.856
 C10  C9 #11     C1     1    3   22    0     117.090      2.089      0.011      0.017      0.300
 C1   C9 #11     C10   22    3    1    0     117.090      2.089      0.031      0.049      0.300
 O4   C9 #11     C1     7    3   22    0     120.126     -1.725      0.005     -0.007      0.300
 C1   C9 #11     O4    22    3    7    0     120.126     -1.725      0.031     -0.041      0.300
 C1   C6 #12     H61   22   22    5    0     117.849     -0.026      0.023      0.000      0.108
 H61  C6 #12     C1     5   22   22    0     117.849     -0.026      0.005      0.000      0.181
 C1   C6 #12     H62   22   22    5    0     118.258      0.383      0.023      0.002      0.108
 H62  C6 #12     C1     5   22   22    0     118.258      0.383      0.002      0.000      0.181
 C5   C6 #12     H61   22   22    5    0     119.013      1.138      0.022      0.007      0.108
 H61  C6 #12     C5     5   22   22    0     119.013      1.138      0.005      0.003      0.181
 C5   C6 #12     H62   22   22    5    0     120.213      2.338      0.022      0.014      0.108
 H62  C6 #12     C5     5   22   22    0     120.213      2.338      0.002      0.002      0.181
 H61  C6 #12     H62    5   22    5    0     112.206     -2.732      0.005     -0.009      0.254
 H62  C6 #12     H61    5   22    5    0     112.206     -2.732      0.002     -0.004      0.254
 C4   C11 #13    H111   1    1    5    0     111.308      0.759      0.022      0.009      0.227
 H111 C11 #13    C4     5    1    1    0     111.308      0.759      0.003      0.000      0.070
 C4   C11 #13    H112   1    1    5    0     110.660      0.111      0.022      0.001      0.227
 H112 C11 #13    C4     5    1    1    0     110.660      0.111      0.003      0.000      0.070
 C4   C11 #13    H113   1    1    5    0     111.805      1.256      0.022      0.016      0.227
 H113 C11 #13    C4     5    1    1    0     111.805      1.256      0.002      0.000      0.070
 H111 C11 #13    H112   5    1    5    0     105.963     -2.873      0.003     -0.002      0.115
 H112 C11 #13    H111   5    1    5    0     105.963     -2.873      0.003     -0.003      0.115
 H111 C11 #13    H113   5    1    5    0     108.457     -0.379      0.003      0.000      0.115
 H113 C11 #13    H111   5    1    5    0     108.457     -0.379      0.002      0.000      0.115
 H112 C11 #13    H113   5    1    5    0     108.427     -0.409      0.003      0.000      0.115
 H113 C11 #13    H112   5    1    5    0     108.427     -0.409      0.002      0.000      0.115
 C7   C8 #15     H81    3    1    5    0     109.331      0.946      0.008      0.003      0.157
 H81  C8 #15     C7     5    1    3    0     109.331      0.946      0.000      0.000      0.115
 C7   C8 #15     H82    3    1    5    0     110.287      1.902      0.008      0.006      0.157
 H82  C8 #15     C7     5    1    3    0     110.287      1.902      0.000      0.000      0.115
 C7   C8 #15     H83    3    1    5    0     109.565      1.180      0.008      0.004      0.157
 H83  C8 #15     C7     5    1    3    0     109.565      1.180     -0.001      0.000      0.115
 H81  C8 #15     H82    5    1    5    0     108.272     -0.564      0.000      0.000      0.115
 H82  C8 #15     H81    5    1    5    0     108.272     -0.564      0.000      0.000      0.115
 H81  C8 #15     H83    5    1    5    0     109.468      0.632      0.000      0.000      0.115
 H83  C8 #15     H81    5    1    5    0     109.468      0.632     -0.001      0.000      0.115
 H82  C8 #15     H83    5    1    5    0     109.895      1.059      0.000      0.000      0.115
 H83  C8 #15     H82    5    1    5    0     109.895      1.059     -0.001      0.000      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =    -1.0911


 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   C3   O1 #14        22  3  1  7        -2.328       0.015      0.130
 C1   C2   O1   C3 #7         22  3  7  1         2.607       0.019      0.130
 C3   C2   O1   C1 #6          1  3  7 22        -2.683       0.021      0.130
 O3   C7   C5   C8 #15         7  3 22  1        -0.081       0.000      0.130
 O3   C7   C8   C5 #10         7  3  1 22         0.085       0.000      0.130
 C5   C7   C8   O3 #3         22  3  1  7        -0.079       0.000      0.130
 C10  C9   O4   C1 #6          1  3  7 22        -0.347       0.000      0.130
 C10  C9   C1   O4 #5          1  3 22  7         0.327       0.000      0.130
 O4   C9   C1   C10 #2         7  3 22  1        -0.337       0.000      0.130

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0564


 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
 ------------------------------------------------------------------------------------------------------
 O2   C4 #9      C3 #7      C2        6   1   1   3     0     131.695    -0.130  -0.679  -0.029   0.000
 O2   C4 #9      C3 #7      H31       6   1   1   5     0      13.833    -0.339  -0.654   1.072   0.279
 O2   C4 #9      C3 #7      H32       6   1   1   5     0    -109.556     0.993  -0.654   1.072   0.279
 O2   C4 #9      C5 #10     C1        6   1  22  22     0    -129.447     0.222   0.000   0.000   0.236
 O2   C4 #9      C5 #10     C7        6   1  22   3     0      91.400     0.127   0.000   0.000   0.236
 O2   C4 #9      C5 #10     C6        6   1  22  22     0     -64.534     0.003   0.000   0.000   0.236
 O2   C4 #9      C11 #13    H111      6   1   1   5     0     -56.444     0.239  -0.654   1.072   0.279
 O2   C4 #9      C11 #13    H112      6   1   1   5     0      61.108     0.337  -0.654   1.072   0.279
 O2   C4 #9      C11 #13    H113      6   1   1   5     0    -177.915     0.002  -0.654   1.072   0.279
 C10  C9 #11     C1 #6      C2        1   3  22   3     0     -40.058     0.000   0.000   0.000   0.000
 C10  C9 #11     C1 #6      C5        1   3  22  22     0      96.521     0.000   0.000   0.000   0.000
 C10  C9 #11     C1 #6      C6        1   3  22  22     0     166.133     0.000   0.000   0.000   0.000
 O3   C7 #8      C5 #10     C1        7   3  22  22     0     -52.493     0.267   0.000   0.400   0.400
 O3   C7 #8      C5 #10     C4        7   3  22   1     0      82.059     0.512   0.000   0.400   0.400
 O3   C7 #8      C5 #10     C6        7   3  22  22     0    -121.713     0.689   0.000   0.400   0.400
 O3   C7 #8      C8 #15     H81       7   3   1   5     0     -25.271     0.563   0.659  -1.407   0.308
 O3   C7 #8      C8 #15     H82       7   3   1   5     0    -144.212    -0.219   0.659  -1.407   0.308
 O3   C7 #8      C8 #15     H83       7   3   1   5     0      94.697    -0.904   0.659  -1.407   0.308
 C2   C1 #6      C5 #10     C7        3  22  22   3     0     141.409     0.169   0.000   0.000   0.236
 C2   C1 #6      C5 #10     C4        3  22  22   1     5       2.320     0.235   0.000   0.000   0.236
 C2   C1 #6      C5 #10     C6        3  22  22  22     0    -111.466     0.224   0.000   0.000   0.236
 C2   C1 #6      C9 #11     O4        3  22   3   7     0     139.564     0.472   0.000   0.400   0.400
 C2   C1 #6      C6 #12     C5        3  22  22  22     0      95.082     0.149   0.000   0.000   0.236
 C2   C1 #6      C6 #12     H61       3  22  22   5     0    -155.701     0.083   0.000   0.000   0.236
 C2   C1 #6      C6 #12     H62       3  22  22   5     0     -15.413     0.200   0.000   0.000   0.236
 C2   C3 #7      C4 #9      C5        3   1   1  22     5      13.372     1.478   0.200  -0.800   1.500
 C2   C3 #7      C4 #9      C11       3   1   1   1     0    -110.319     0.018   0.066  -0.156   0.143
 O4   C9 #11     C10 #2     H101      7   3   1   5     0      29.638     0.429   0.659  -1.407   0.308
 O4   C9 #11     C10 #2     H102      7   3   1   5     0     -90.256    -0.923   0.659  -1.407   0.308
 O4   C9 #11     C10 #2     H103      7   3   1   5     0     148.521    -0.169   0.659  -1.407   0.308
 O4   C9 #11     C1 #6      C5        7   3  22  22     0     -83.858     0.532   0.000   0.400   0.400
 O4   C9 #11     C1 #6      C6        7   3  22  22     0     -14.246     0.371   0.000   0.400   0.400
 C1   C2 #4      C3 #7      C4       22   3   1   1     5     -12.319     0.000   0.000   0.000   0.000
 C1   C2 #4      C3 #7      H31      22   3   1   5     0     107.816     0.633   0.000   0.400   0.300
 C1   C2 #4      C3 #7      H32      22   3   1   5     0    -133.385     0.476   0.000   0.400   0.300
 C1   C5 #10     C7 #8      C8       22  22   3   1     0     127.597     0.000   0.000   0.000   0.000
 C1   C5 #10     C4 #9      C3       22  22   1   1     5      -9.828     0.221   0.000   0.000   0.236
 C1   C5 #10     C4 #9      C11      22  22   1   1     0     111.735     0.225   0.000   0.000   0.236
 C1   C5 #10     C6 #12     H61      22  22  22   5     0    -107.308     0.211   0.000   0.000   0.236
 C1   C5 #10     C6 #12     H62      22  22  22   5     0     107.300     0.211   0.000   0.000   0.236
 C1   C9 #11     C10 #2     H101     22   3   1   5     0    -150.752     0.240   0.000   0.400   0.300
 C1   C9 #11     C10 #2     H102     22   3   1   5     0      89.355     0.545   0.000   0.400   0.300
 C1   C9 #11     C10 #2     H103     22   3   1   5     0     -31.868     0.247   0.000   0.400   0.300
 C1   C6 #12     C5 #10     C7       22  22  22   3     0     109.193     0.218   0.000   0.000   0.236
 C1   C6 #12     C5 #10     C4       22  22  22   1     0     -94.605     0.146   0.000   0.000   0.236
 C3   C2 #4      C1 #6      C5        1   3  22  22     5       6.404     0.000   0.000   0.000   0.000
 C3   C2 #4      C1 #6      C9        1   3  22   3     0     147.891     0.000   0.000   0.000   0.000
 C3   C2 #4      C1 #6      C6        1   3  22  22     0     -57.965     0.000   0.000   0.000   0.000
 C3   C4 #9      O2 #1      H2        1   1   6  21     0     -49.988     0.174   0.000   0.270   0.237
 C3   C4 #9      C5 #10     C7        1   1  22   3     0    -148.981     0.124   0.000   0.000   0.236
 C3   C4 #9      C5 #10     C6        1   1  22  22     0      55.084     0.004   0.000   0.000   0.236
 C3   C4 #9      C11 #13    H111      1   1   1   5     0    -176.606     0.000   0.639  -0.630   0.264
 C3   C4 #9      C11 #13    H112      1   1   1   5     0     -59.054     0.021   0.639  -0.630   0.264
 C3   C4 #9      C11 #13    H113      1   1   1   5     0      61.923    -0.020   0.639  -0.630   0.264
 C7   C5 #10     C1 #6      C9        3  22  22   3     0      -0.073     0.236   0.000   0.000   0.236
 C7   C5 #10     C1 #6      C6        3  22  22  22     0    -107.126     0.210   0.000   0.000   0.236
 C7   C5 #10     C4 #9      C11       3  22   1   1     0     -27.418     0.134   0.000   0.000   0.236
 C7   C5 #10     C6 #12     H61       3  22  22   5     0       1.885     0.235   0.000   0.000   0.236
 C7   C5 #10     C6 #12     H62       3  22  22   5     0    -143.507     0.157   0.000   0.000   0.236
 C4   C3 #7      C2 #4      O1        1   1   3   7     0     170.552     0.029   0.825   0.139   0.325
 C4   C5 #10     C1 #6      C9        1  22  22   3     0    -139.161     0.181   0.000   0.000   0.236
 C4   C5 #10     C1 #6      C6        1  22  22  22     0     113.786     0.230   0.000   0.000   0.236
 C4   C5 #10     C7 #8      C8        1  22   3   1     0     -97.851     0.000   0.000   0.000   0.000
 C4   C5 #10     C6 #12     H61       1  22  22   5     0     158.088     0.070   0.000   0.000   0.236
 C4   C5 #10     C6 #12     H62       1  22  22   5     0      12.695     0.211   0.000   0.000   0.236
 C5   C1 #6      C2 #4      O1       22  22   3   7     0    -176.385     0.005   0.000   0.400   0.400
 C5   C1 #6      C6 #12     H61      22  22  22   5     0     109.217     0.218   0.000   0.000   0.236
 C5   C1 #6      C6 #12     H62      22  22  22   5     0    -110.496     0.222   0.000   0.000   0.236
 C5   C7 #8      C8 #15     H81      22   3   1   5     0     154.635     0.187   0.000   0.400   0.300
 C5   C7 #8      C8 #15     H82      22   3   1   5     0      35.694     0.242   0.000   0.400   0.300
 C5   C7 #8      C8 #15     H83      22   3   1   5     0     -85.398     0.512   0.000   0.400   0.300
 C5   C4 #9      O2 #1      H2       22   1   6  21     0      67.597     0.008   0.000   0.000   0.200
 C5   C4 #9      C3 #7      H31      22   1   1   5     0    -104.490     0.253   0.000   0.000   0.300
 C5   C4 #9      C3 #7      H32      22   1   1   5     0     132.121     0.271   0.000   0.000   0.300
 C5   C4 #9      C11 #13    H111     22   1   1   5     0      63.254     0.002   0.000   0.000   0.300
 C5   C4 #9      C11 #13    H112     22   1   1   5     0    -179.194     0.000   0.000   0.000   0.300
 C5   C4 #9      C11 #13    H113     22   1   1   5     0     -58.217     0.001   0.000   0.000   0.300
 C5   C6 #12     C1 #6      C9       22  22  22   3     0    -110.258     0.221   0.000   0.000   0.236
 C9   C1 #6      C2 #4      O1        3  22   3   7     0     -34.897     0.280   0.000   0.400   0.400
 C9   C1 #6      C5 #10     C6        3  22  22  22     0     107.053     0.210   0.000   0.000   0.236
 C9   C1 #6      C6 #12     H61       3  22  22   5     0      -1.041     0.236   0.000   0.000   0.236
 C9   C1 #6      C6 #12     H62       3  22  22   5     0     139.246     0.181   0.000   0.000   0.236
 C6   C1 #6      C2 #4      O1       22  22   3   7     0     119.247     0.704   0.000   0.400   0.400
 C6   C5 #10     C7 #8      C8       22  22   3   1     0      58.378     0.000   0.000   0.000   0.000
 C6   C5 #10     C4 #9      C11      22  22   1   1     0     176.648     0.002   0.000   0.000   0.236
 C11  C4 #9      O2 #1      H2        1   1   6  21     0    -169.700     0.025   0.000   0.270   0.237
 C11  C4 #9      C3 #7      H31       1   1   1   5     0     131.819    -0.004   0.639  -0.630   0.264
 C11  C4 #9      C3 #7      H32       1   1   1   5     0       8.429     0.873   0.639  -0.630   0.264
 O1   C2 #4      C3 #7      H31       7   3   1   5     0     -69.314    -0.768   0.659  -1.407   0.308
 O1   C2 #4      C3 #7      H32       7   3   1   5     0      49.485    -0.247   0.659  -1.407   0.308

   TOTAL TORSION STRAIN ENERGY =    14.6341


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

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    -7.289    11.826    41.850   -30.024   -23.496     4.382

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 O3 #3      C10 #2      3.251    0.048    0.383   -0.335   -3.498  3.747  0.067 
 C2 #4      O2 #1       3.529   -0.048    0.169   -0.217  -24.082  3.799  0.067 
 C2 #4      C10 #2      3.060    0.700    1.421   -0.722    2.486  3.961  0.068 
 C2 #4      O3 #3       4.056   -0.056    0.026   -0.082  -23.462  3.776  0.066 
 O4 #5      O3 #3       3.507   -0.076    0.073   -0.149   30.335  3.493  0.076 
 O4 #5      C2 #4       3.609   -0.060    0.116   -0.176  -19.746  3.776  0.066 
 C1 #6      O2 #1       3.523   -0.046    0.173   -0.220    0.000  3.799  0.067 
 C1 #6      O3 #3       3.039    0.352    0.889   -0.538    0.000  3.776  0.066 
 C3 #7      C10 #2      4.229   -0.058    0.027   -0.085    0.289  3.938  0.068 
 C3 #7      O3 #3       4.291   -0.043    0.011   -0.055   -2.660  3.747  0.067 
 C7 #8      O2 #1       3.307    0.041    0.372   -0.331  -25.678  3.799  0.067 
 C7 #8      C10 #2      3.751   -0.059    0.135   -0.193    2.712  3.961  0.068 
 C7 #8      C2 #4       3.722   -0.052    0.160   -0.211   17.107  3.984  0.068 
 C7 #8      O4 #5       3.427   -0.026    0.221   -0.247  -27.711  3.776  0.066 
 C7 #8      C3 #7       3.814   -0.064    0.110   -0.174    2.001  3.961  0.068 
 C4 #9      C10 #2      4.351   -0.052    0.018   -0.070    1.726  3.938  0.068 
 C4 #9      O3 #3       3.251    0.047    0.383   -0.335  -16.126  3.747  0.067 
 C5 #10     C10 #2      3.549   -0.011    0.266   -0.277   -0.401  3.961  0.068 
 C5 #10     O4 #5       3.292    0.037    0.357   -0.321    4.035  3.776  0.066 
 C9 #11     O3 #3       2.977    0.497    1.111   -0.614  -31.827  3.776  0.066 
 C9 #11     C3 #7       3.799   -0.063    0.115   -0.178    2.009  3.961  0.068 
 C9 #11     C7 #8       2.998    1.010    1.865   -0.855   21.171  3.984  0.068 
 C9 #11     C4 #9       3.760   -0.059    0.131   -0.190   12.477  3.961  0.068 
 C6 #12     O2 #1       3.073    0.328    0.859   -0.532   10.845  3.799  0.067 
 C6 #12     C10 #2      3.934   -0.068    0.074   -0.142   -0.763  3.961  0.068 
 C6 #12     O3 #3       3.511   -0.047    0.164   -0.211    7.972  3.776  0.066 
 C6 #12     O4 #5       2.858    0.904    1.702   -0.797    9.763  3.776  0.066 
 C6 #12     C3 #7       3.022    0.839    1.622   -0.783   -0.989  3.961  0.068 
 C11 #13    O3 #3       3.116    0.184    0.625   -0.441    0.000  3.747  0.067 
 C11 #13    C2 #4       3.421    0.060    0.412   -0.352    0.000  3.961  0.068 
 C11 #13    C1 #6       3.512    0.005    0.302   -0.297    0.000  3.961  0.068 
 C11 #13    C7 #8       2.928    1.274    2.232   -0.959    0.000  3.961  0.068 
 C11 #13    C9 #11      4.475   -0.047    0.014   -0.061    0.000  3.961  0.068 
 C11 #13    C6 #12      3.964   -0.068    0.067   -0.135    0.000  3.961  0.068 
 O1 #14     C10 #2      3.181    0.108    0.494   -0.386   -3.574  3.747  0.067 
 O1 #14     O4 #5       3.960   -0.052    0.015   -0.067   26.902  3.493  0.076 
 O1 #14     C4 #9       3.608   -0.063    0.107   -0.170  -14.554  3.747  0.067 
 O1 #14     C5 #10      3.595   -0.059    0.122   -0.181    3.700  3.776  0.066 
 O1 #14     C9 #11      3.000    0.438    1.022   -0.584  -23.688  3.776  0.066 
 O1 #14     C6 #12      3.511   -0.047    0.164   -0.211    7.974  3.776  0.066 
 C8 #15     O2 #1       3.683   -0.067    0.092   -0.158   -3.690  3.771  0.068 
 C8 #15     O4 #5       4.267   -0.044    0.012   -0.057   -2.675  3.747  0.067 
 C8 #15     C1 #6       3.769   -0.060    0.127   -0.187    0.000  3.961  0.068 
 C8 #15     C4 #9       3.538   -0.015    0.258   -0.273    1.588  3.938  0.068 
 C8 #15     C9 #11      4.182   -0.061    0.034   -0.095    2.437  3.961  0.068 
 C8 #15     C6 #12      3.160    0.422    1.010   -0.587   -0.947  3.961  0.068 
 C8 #15     C11 #13     3.921   -0.068    0.072   -0.139    0.000  3.938  0.068 
 H2 #16     C2 #4       3.480   -0.030    0.016   -0.046   19.152  3.299  0.033 
 H2 #16     C1 #6       3.503   -0.029    0.015   -0.044    0.000  3.299  0.033 
 H2 #16     C3 #7       2.551    0.303    0.637   -0.334    2.336  3.276  0.033 
 H2 #16     C5 #10      2.635    0.200    0.481   -0.281   -3.524  3.299  0.033 
 H2 #16     C6 #12      2.790    0.059    0.254   -0.195   -9.355  3.299  0.033 
 H2 #16     C11 #13     3.235   -0.033    0.039   -0.072    0.000  3.276  0.033 
 H61 #17    C2 #4       3.508   -0.026    0.043   -0.069    3.563  3.633  0.027 
 H61 #17    O4 #5       2.546    0.349    0.723   -0.374   -7.292  3.280  0.036 
 H61 #17    C7 #8       2.769    0.344    0.663   -0.319    4.497  3.633  0.027 
 H61 #17    C4 #9       3.580   -0.028    0.030   -0.058    2.573  3.599  0.028 
 H61 #17    C9 #11      2.758    0.364    0.691   -0.327    4.515  3.633  0.027 
 H61 #17    C8 #15      2.997    0.075    0.259   -0.184    0.665  3.599  0.028 
 H62 #18    O2 #1       2.930    0.008    0.169   -0.161   -7.577  3.325  0.035 
 H62 #18    C2 #4       2.747    0.383    0.718   -0.335    4.531  3.633  0.027 
 H62 #18    C3 #7       2.963    0.097    0.295   -0.199    0.672  3.599  0.028 
 H62 #18    C7 #8       3.500   -0.026    0.044   -0.070    3.571  3.633  0.027 
 H62 #18    C4 #9       2.845    0.203    0.461   -0.258    3.226  3.599  0.028 
 H62 #18    C9 #11      3.474   -0.025    0.048   -0.073    3.597  3.633  0.027 
 H62 #18    O1 #14      3.596   -0.029    0.011   -0.040   -5.192  3.280  0.036 
 H62 #18    H2 #16      2.328    0.055    0.193   -0.138    5.586  2.792  0.021 
 H31 #19    O2 #1       2.495    0.546    0.999   -0.453    0.000  3.325  0.035 
 H31 #19    C1 #6       3.094    0.040    0.196   -0.156    0.000  3.633  0.027 
 H31 #19    C5 #10      3.117    0.032    0.180   -0.149    0.000  3.633  0.027 
 H31 #19    C6 #12      3.259   -0.005    0.106   -0.111    0.000  3.633  0.027 
 H31 #19    C11 #13     3.344   -0.020    0.071   -0.091    0.000  3.599  0.028 
 H31 #19    O1 #14      2.816    0.041    0.236   -0.195    0.000  3.280  0.036 
 H31 #19    H2 #16      2.246    0.114    0.287   -0.173    0.000  2.792  0.021 
 H31 #19    H62 #18     2.818   -0.019    0.042   -0.061    0.000  2.970  0.022 
 H32 #20    O2 #1       3.131   -0.029    0.075   -0.105    0.000  3.325  0.035 
 H32 #20    C1 #6       3.271   -0.007    0.102   -0.109    0.000  3.633  0.027 
 H32 #20    C5 #10      3.315   -0.013    0.086   -0.100    0.000  3.633  0.027 
 H32 #20    C11 #13     2.530    0.948    1.495   -0.547    0.000  3.599  0.028 
 H32 #20    O1 #14      2.713    0.113    0.361   -0.248    0.000  3.280  0.036 
 H111 #21   O2 #1       2.621    0.268    0.598   -0.330    0.000  3.325  0.035 
 H111 #21   O3 #3       2.928   -0.003    0.149   -0.152    0.000  3.280  0.036 
 H111 #21   C3 #7       3.485   -0.027    0.042   -0.069    0.000  3.599  0.028 
 H111 #21   C7 #8       2.726    0.425    0.778   -0.352    0.000  3.633  0.027 
 H111 #21   C5 #10      2.852    0.222    0.486   -0.264    0.000  3.633  0.027 
 H111 #21   C8 #15      3.404   -0.024    0.057   -0.081    0.000  3.599  0.028 
 H112 #22   O2 #1       2.648    0.226    0.535   -0.309    0.000  3.325  0.035 
 H112 #22   C3 #7       2.757    0.328    0.644   -0.316    0.000  3.599  0.028 
 H112 #22   C5 #10      3.501   -0.026    0.044   -0.070    0.000  3.633  0.027 
 H112 #22   H32 #20     2.451    0.071    0.221   -0.150    0.000  2.970  0.022 
 H113 #23   O2 #1       3.349   -0.035    0.032   -0.067    0.000  3.325  0.035 
 H113 #23   O3 #3       2.812    0.043    0.240   -0.197    0.000  3.280  0.036 
 H113 #23   C2 #4       3.323   -0.014    0.084   -0.098    0.000  3.633  0.027 
 H113 #23   C1 #6       3.429   -0.023    0.057   -0.080    0.000  3.633  0.027 
 H113 #23   C3 #7       2.797    0.266    0.554   -0.288    0.000  3.599  0.028 
 H113 #23   C7 #8       3.035    0.069    0.245   -0.177    0.000  3.633  0.027 
 H113 #23   C5 #10      2.821    0.263    0.546   -0.283    0.000  3.633  0.027 
 H113 #23   H32 #20     2.607    0.008    0.108   -0.101    0.000  2.970  0.022 
 H101 #24   O3 #3       3.355   -0.035    0.027   -0.062    0.000  3.280  0.036 
 H101 #24   O4 #5       2.582    0.281    0.622   -0.341    0.000  3.280  0.036 
 H101 #24   C1 #6       3.423   -0.023    0.058   -0.081    0.000  3.633  0.027 
 H102 #25   C2 #4       3.162    0.017    0.153   -0.136    0.000  3.633  0.027 
 H102 #25   O4 #5       2.924   -0.002    0.151   -0.153    0.000  3.280  0.036 
 H102 #25   C1 #6       3.050    0.060    0.232   -0.171    0.000  3.633  0.027 
 H102 #25   O1 #14      2.851    0.024    0.204   -0.180    0.000  3.280  0.036 
 H103 #26   O3 #3       2.882    0.011    0.179   -0.168    0.000  3.280  0.036 
 H103 #26   C2 #4       2.912    0.158    0.389   -0.231    0.000  3.633  0.027 
 H103 #26   O4 #5       3.229   -0.036    0.044   -0.080    0.000  3.280  0.036 
 H103 #26   C1 #6       2.667    0.563    0.969   -0.406    0.000  3.633  0.027 
 H103 #26   C3 #7       3.764   -0.026    0.016   -0.042    0.000  3.599  0.028 
 H103 #26   C7 #8       3.505   -0.026    0.043   -0.069    0.000  3.633  0.027 
 H103 #26   C4 #9       3.821   -0.025    0.013   -0.038    0.000  3.599  0.028 
 H103 #26   C5 #10      3.325   -0.015    0.083   -0.098    0.000  3.633  0.027 
 H103 #26   C11 #13     3.820   -0.025    0.013   -0.038    0.000  3.599  0.028 
 H103 #26   O1 #14      3.208   -0.036    0.048   -0.084    0.000  3.280  0.036 
 H103 #26   H113 #23    2.981   -0.022    0.021   -0.042    0.000  2.970  0.022 
 H81 #27    O3 #3       2.582    0.280    0.621   -0.341    0.000  3.280  0.036 
 H81 #27    C5 #10      3.428   -0.023    0.057   -0.080    0.000  3.633  0.027 
 H82 #28    O2 #1       3.036   -0.018    0.110   -0.128    0.000  3.325  0.035 
 H82 #28    O3 #3       3.215   -0.036    0.047   -0.082    0.000  3.280  0.036 
 H82 #28    C4 #9       3.311   -0.017    0.080   -0.097    0.000  3.599  0.028 
 H82 #28    C5 #10      2.667    0.562    0.967   -0.406    0.000  3.633  0.027 
 H82 #28    C6 #12      3.187    0.010    0.139   -0.129    0.000  3.633  0.027 
 H82 #28    C11 #13     3.825   -0.025    0.013   -0.038    0.000  3.599  0.028 
 H83 #29    O3 #3       2.959   -0.011    0.131   -0.142    0.000  3.280  0.036 
 H83 #29    C1 #6       3.915   -0.023    0.010   -0.034    0.000  3.633  0.027 
 H83 #29    C5 #10      3.009    0.083    0.270   -0.187    0.000  3.633  0.027 
 H83 #29    C6 #12      3.132    0.026    0.170   -0.144    0.000  3.633  0.027 
 H83 #29    H61 #17     2.598    0.010    0.113   -0.103    0.000  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


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

 New Subject Molecule:
                                                                       9832115511

 
 
 New Structure Name/Conformational Index: CUCHUD

 RING  1 HAS   1 SUBRINGS
      PI PAIR ON SP2-N           6
 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>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 S1 #1        15    C2 #2        63    C3 #3        64    N4 #4        66
 C5 #5        63    N6 #6        39    C7 #7        37    N8 #8        38
 C9 #9        37    C10 #10      37    C11 #11      37    C12 #12      37
 N13 #13      45    O14 #14      32    O15 #15      32    C16 #16       1
 O17 #17       6    H5 #18        5    H9 #19        5    H10 #20       5
 H11 #21       5    H161 #22      5    H162 #23      5    H163 #24      5
 H17 #25      29
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 S1 #1       S      C2 #2       C5A    C3 #3       C5B    N4 #4       N5B 
 C5 #5       C5A    N6 #6       NPYL   C7 #7       CB     N8 #8       NPYD
 C9 #9       CB     C10 #10     CB     C11 #11     CB     C12 #12     CB  
 N13 #13     NO2    O14 #14     O2N    O15 #15     O2N    C16 #16     CR  
 O17 #17     OC=C   H5 #18      HC     H9 #19      HC     H10 #20     HC  
 H11 #21     HC     H161 #22    HC     H162 #23    HC     H163 #24    HC  
 H17 #25     HOCC
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 S1 #1     -0.158    C2 #2     -0.096    C3 #3      0.306    N4 #4     -0.565
 C5 #5      0.037    N6 #6      0.048    C7 #7      0.411    N8 #8     -0.620
 C9 #9      0.160    C10 #10   -0.150    C11 #11   -0.150    C12 #12    0.083
 N13 #13    0.961    O14 #14   -0.520    O15 #15   -0.520    C16 #16    0.256
 O17 #17   -0.532    H5 #18     0.150    H9 #19     0.150    H10 #20    0.150
 H11 #21    0.150    H161 #22   0.000    H162 #23   0.000    H163 #24   0.000
 H17 #25    0.450
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 S1 #1      0.000    C2 #2      0.000    C3 #3      0.000    N4 #4      0.000
 C5 #5      0.000    N6 #6      0.000    C7 #7      0.000    N8 #8      0.000
 C9 #9      0.000    C10 #10    0.000    C11 #11    0.000    C12 #12    0.000
 N13 #13    0.000    O14 #14    0.000    O15 #15    0.000    C16 #16    0.000
 O17 #17    0.000    H5 #18     0.000    H9 #19     0.000    H10 #20    0.000
 H11 #21    0.000    H161 #22   0.000    H162 #23   0.000    H163 #24   0.000
 H17 #25    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)    107.86578
 
 Bond Stretching          1.73574
 Angle Bending            6.89548
 Out-of-Plane Bending     0.01492
 Stretch-Bend             0.86257
 Bond Torsion
     Rotatable Bonds      4.07073
     Ring Bonds           0.03575
     Total Torsion        4.10648
 Nonbonded
     vdW Repulsion       51.34558
     vdW Attraction     -28.96255
     Net vdW             22.38303
 Electrostatic           71.86757
 
     RMS gradient =  1.78E-02 Kcal/A
 OPTIMOL>  # anal
 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      C2 #2         15   63     0      1.740    1.733    0.007     0.012     3.724
 S1 #1      C7 #7         15   37     0      1.793    1.765    0.028     0.191     3.565
 C2 #2      C3 #3         63   64     0      1.383    1.377    0.006     0.020     7.118
 C2 #2      N6 #6         63   39     0      1.376    1.364    0.012     0.059     6.301
 C3 #3      N4 #4         64   66     0      1.387    1.369    0.018     0.100     4.456
 C3 #3      N13 #13       64   45     0      1.443    1.413    0.030     0.306     5.076
 N4 #4      C5 #5         66   63     0      1.313    1.313    0.000     0.000     8.326
 C5 #5      N6 #6         63   39     0      1.370    1.364    0.006     0.017     6.301
 C5 #5      H5 #18        63    5     0      1.083    1.080    0.003     0.004     5.531
 N6 #6      C16 #16       39    1     0      1.444    1.445   -0.001     0.000     6.114
 C7 #7      N8 #8         37   38     0      1.359    1.333    0.026     0.273     5.737
 C7 #7      C12 #12       37   37     0      1.399    1.374    0.025     0.233     5.573
 N8 #8      C9 #9         38   37     0      1.350    1.333    0.017     0.121     5.737
 C9 #9      C10 #10       37   37     0      1.384    1.374    0.010     0.043     5.573
 C9 #9      H9 #19        37    5     0      1.087    1.084    0.003     0.003     5.306
 C10 #10    C11 #11       37   37     0      1.391    1.374    0.017     0.116     5.573
 C10 #10    H10 #20       37    5     0      1.085    1.084    0.001     0.000     5.306
 C11 #11    C12 #12       37   37     0      1.393    1.374    0.019     0.134     5.573
 C11 #11    H11 #21       37    5     0      1.085    1.084    0.001     0.001     5.306
 C12 #12    O17 #17       37    6     0      1.368    1.376   -0.008     0.029     5.614
 N13 #13    O14 #14       45   32     0      1.241    1.233    0.008     0.038     9.420
 N13 #13    O15 #15       45   32     0      1.240    1.233    0.007     0.033     9.420
 C16 #16    H161 #22       1    5     0      1.093    1.093    0.000     0.000     4.766
 C16 #16    H162 #23       1    5     0      1.093    1.093    0.000     0.000     4.766
 C16 #16    H163 #24       1    5     0      1.093    1.093    0.000     0.000     4.766
 O17 #17    H17 #25        6   29     0      0.971    0.973   -0.002     0.002     7.839

      TOTAL BOND STRAIN ENERGY =     1.7357


 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   S1 #1      C7    63   15   37    0     100.557     96.197      4.360      0.557      1.379
 S1   C2 #2      C3    15   63   64    0     134.475    129.284      5.191      0.463      0.813
 S1   C2 #2      N6    15   63   39    0     121.199    117.958      3.241      0.240      1.064
 C3   C2 #2      N6    64   63   39    0     104.322    107.255     -2.933      0.157      0.813
 C2   C3 #3      N4    63   64   66    0     111.115    111.621     -0.506      0.006      1.038
 C2   C3 #3      N13   63   64   45    0     129.143    120.063      9.080      1.660      0.981
 N4   C3 #3      N13   66   64   45    0     119.732    113.371      6.361      1.016      1.199
 C3   N4 #4      C5    64   66   63    0     104.759    103.779      0.980      0.025      1.206
 N4   C5 #5      N6    66   63   39    0     111.895    110.865      1.030      0.023      1.012
 N4   C5 #5      H5    66   63    5    0     125.296    125.134      0.162      0.000      0.643
 N6   C5 #5      H5    39   63    5    0     122.809    121.127      1.682      0.038      0.617
 C2   N6 #6      C5    63   39   63    0     107.907    109.599     -1.692      0.073      1.152
 C2   N6 #6      C16   63   39    1    0     127.719    123.380      4.339      0.342      0.854
 C5   N6 #6      C16   63   39    1    0     124.365    123.380      0.985      0.018      0.854
 S1   C7 #7      N8    15   37   38    0     116.879    119.421     -2.542      0.148      1.027
 S1   C7 #7      C12   15   37   37    0     120.792    121.037     -0.245      0.001      0.755
 N8   C7 #7      C12   38   37   37    0     122.329    126.139     -3.810      0.195      0.596
 C7   N8 #8      C9    37   38   37    0     117.387    115.406      1.981      0.092      1.085
 N8   C9 #9      C10   38   37   37    0     123.809    126.139     -2.330      0.072      0.596
 N8   C9 #9      H9    38   37    5    0     115.204    115.588     -0.384      0.002      0.693
 C10  C9 #9      H9    37   37    5    0     120.987    120.571      0.416      0.002      0.563
 C9   C10 #10    C11   37   37   37    0     118.397    119.977     -1.580      0.037      0.669
 C9   C10 #10    H10   37   37    5    0     120.535    120.571     -0.036      0.000      0.563
 C11  C10 #10    H10   37   37    5    0     121.068    120.571      0.497      0.003      0.563
 C10  C11 #11    C12   37   37   37    0     119.180    119.977     -0.797      0.009      0.669
 C10  C11 #11    H11   37   37    5    0     119.405    120.571     -1.166      0.017      0.563
 C12  C11 #11    H11   37   37    5    0     121.415    120.571      0.844      0.009      0.563
 C7   C12 #12    C11   37   37   37    0     118.889    119.977     -1.088      0.017      0.669
 C7   C12 #12    O17   37   37    6    0     121.378    116.495      4.883      0.489      0.968
 C11  C12 #12    O17   37   37    6    0     119.733    116.495      3.238      0.217      0.968
 C3   N13 #13    O14   64   45   32    0     117.451    116.908      0.543      0.009      1.330
 C3   N13 #13    O15   64   45   32    0     117.409    116.908      0.501      0.007      1.330
 O14  N13 #13    O15   32   45   32    0     125.130    128.036     -2.906      0.277      1.467
 N6   C16 #16    H161  39    1    5    0     108.704    106.299      2.405      0.101      0.811
 N6   C16 #16    H162  39    1    5    0     108.712    106.299      2.413      0.102      0.811
 N6   C16 #16    H163  39    1    5    0     109.514    106.299      3.215      0.180      0.811
 H161 C16 #16    H162   5    1    5    0     111.078    108.836      2.242      0.056      0.516
 H161 C16 #16    H163   5    1    5    0     109.389    108.836      0.553      0.003      0.516
 H162 C16 #16    H163   5    1    5    0     109.422    108.836      0.586      0.004      0.516
 C12  O17 #17    H17   37    6   29    0     109.241    105.409      3.832      0.227      0.726

     TOTAL ANGLE STRAIN ENERGY =     6.8955


 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   S1 #1      C7    63   15   37    0     100.557      4.360      0.007      0.022      0.300
 C7   S1 #1      C2    37   15   63    0     100.557      4.360      0.028      0.092      0.300
 S1   C2 #2      C3    15   63   64    0     134.475      5.191      0.007      0.043      0.500
 C3   C2 #2      S1    64   63   15    0     134.475      5.191      0.006      0.025      0.300
 S1   C2 #2      N6    15   63   39    0     121.199      3.241      0.007      0.027      0.500
 N6   C2 #2      S1    39   63   15    0     121.199      3.241      0.012      0.028      0.300
 C3   C2 #2      N6    64   63   39    0     104.322     -2.933      0.006     -0.019      0.409
 N6   C2 #2      C3    39   63   64    0     104.322     -2.933      0.012     -0.036      0.422
 C2   C3 #3      N4    63   64   66    0     111.115     -0.506      0.006     -0.001      0.171
 N4   C3 #3      C2    66   64   63    0     111.115     -0.506      0.018     -0.002      0.078
 C2   C3 #3      N13   63   64   45    0     129.143      9.080      0.006      0.043      0.300
 N13  C3 #3      C2    45   64   63    0     129.143      9.080      0.030      0.204      0.300
 N4   C3 #3      N13   66   64   45    0     119.732      6.361      0.018      0.086      0.300
 N13  C3 #3      N4    45   64   66    0     119.732      6.361      0.030      0.143      0.300
 C3   N4 #4      C5    64   66   63    0     104.759      0.980      0.018     -0.008     -0.173
 C5   N4 #4      C3    63   66   64    0     104.759      0.980      0.000      0.000      0.213
 N4   C5 #5      N6    66   63   39    0     111.895      1.030      0.000      0.000      0.525
 N6   C5 #5      N4    39   63   66    0     111.895      1.030      0.006      0.007      0.436
 N4   C5 #5      H5    66   63    5    0     125.296      0.162      0.000      0.000      0.464
 H5   C5 #5      N4     5   63   66    0     125.296      0.162      0.003      0.000      0.110
 N6   C5 #5      H5    39   63    5    0     122.809      1.682      0.006      0.017      0.654
 H5   C5 #5      N6     5   63   39    0     122.809      1.682      0.003      0.000      0.009
 C2   N6 #6      C5    63   39   63    0     107.907     -1.692      0.012     -0.023      0.469
 C5   N6 #6      C2    63   39   63    0     107.907     -1.692      0.006     -0.012      0.469
 C2   N6 #6      C16   63   39    1    0     127.719      4.339      0.012      0.063      0.500
 C16  N6 #6      C2     1   39   63    0     127.719      4.339     -0.001     -0.003      0.313
 C5   N6 #6      C16   63   39    1    0     124.365      0.985      0.006      0.008      0.500
 C16  N6 #6      C5     1   39   63    0     124.365      0.985     -0.001     -0.001      0.313
 S1   C7 #7      N8    15   37   38    0     116.879     -2.542      0.028     -0.090      0.500
 N8   C7 #7      S1    38   37   15    0     116.879     -2.542      0.026     -0.051      0.300
 S1   C7 #7      C12   15   37   37    0     120.792     -0.245      0.028     -0.011      0.650
 C12  C7 #7      S1    37   37   15    0     120.792     -0.245      0.025     -0.004      0.259
 N8   C7 #7      C12   38   37   37    0     122.329     -3.810      0.026      0.118     -0.466
 C12  C7 #7      N8    37   37   38    0     122.329     -3.810      0.025      0.100     -0.424
 C7   N8 #8      C9    37   38   37    0     117.387      1.981      0.026     -0.045     -0.342
 C9   N8 #8      C7    37   38   37    0     117.387      1.981      0.017     -0.030     -0.342
 N8   C9 #9      C10   38   37   37    0     123.809     -2.330      0.017      0.048     -0.466
 C10  C9 #9      N8    37   37   38    0     123.809     -2.330      0.010      0.026     -0.424
 N8   C9 #9      H9    38   37    5    0     115.204     -0.384      0.017     -0.007      0.389
 H9   C9 #9      N8     5   37   38    0     115.204     -0.384      0.003     -0.001      0.267
 C10  C9 #9      H9    37   37    5    0     120.987      0.416      0.010      0.003      0.250
 H9   C9 #9      C10    5   37   37    0     120.987      0.416      0.003      0.001      0.279
 C9   C10 #10    C11   37   37   37    0     118.397     -1.580      0.010      0.017     -0.411
 C11  C10 #10    C9    37   37   37    0     118.397     -1.580      0.017      0.028     -0.411
 C9   C10 #10    H10   37   37    5    0     120.535     -0.036      0.010      0.000      0.250
 H10  C10 #10    C9     5   37   37    0     120.535     -0.036      0.001      0.000      0.279
 C11  C10 #10    H10   37   37    5    0     121.068      0.497      0.017      0.005      0.250
 H10  C10 #10    C11    5   37   37    0     121.068      0.497      0.001      0.000      0.279
 C10  C11 #11    C12   37   37   37    0     119.180     -0.797      0.017      0.014     -0.411
 C12  C11 #11    C10   37   37   37    0     119.180     -0.797      0.019      0.015     -0.411
 C10  C11 #11    H11   37   37    5    0     119.405     -1.166      0.017     -0.013      0.250
 H11  C11 #11    C10    5   37   37    0     119.405     -1.166      0.001     -0.001      0.279
 C12  C11 #11    H11   37   37    5    0     121.415      0.844      0.019      0.010      0.250
 H11  C11 #11    C12    5   37   37    0     121.415      0.844      0.001      0.001      0.279
 C7   C12 #12    C11   37   37   37    0     118.889     -1.088      0.025      0.028     -0.411
 C11  C12 #12    C7    37   37   37    0     118.889     -1.088      0.019      0.021     -0.411
 C7   C12 #12    O17   37   37    6    0     121.378      4.883      0.025      0.103      0.339
 O17  C12 #12    C7     6   37   37    0     121.378      4.883     -0.008     -0.086      0.830
 C11  C12 #12    O17   37   37    6    0     119.733      3.238      0.019      0.051      0.339
 O17  C12 #12    C11    6   37   37    0     119.733      3.238     -0.008     -0.057      0.830
 C3   N13 #13    O14   64   45   32    0     117.451      0.543      0.030      0.012      0.300
 O14  N13 #13    C3    32   45   64    0     117.451      0.543      0.008      0.003      0.300
 C3   N13 #13    O15   64   45   32    0     117.409      0.501      0.030      0.011      0.300
 O15  N13 #13    C3    32   45   64    0     117.409      0.501      0.007      0.003      0.300
 O14  N13 #13    O15   32   45   32    0     125.130     -2.906      0.008     -0.017      0.300
 O15  N13 #13    O14   32   45   32    0     125.130     -2.906      0.007     -0.015      0.300
 N6   C16 #16    H161  39    1    5    0     108.704      2.405     -0.001     -0.003      0.607
 H161 C16 #16    N6     5    1   39    0     108.704      2.405      0.000      0.000      0.092
 N6   C16 #16    H162  39    1    5    0     108.712      2.413     -0.001     -0.003      0.607
 H162 C16 #16    N6     5    1   39    0     108.712      2.413      0.000      0.000      0.092
 N6   C16 #16    H163  39    1    5    0     109.514      3.215     -0.001     -0.004      0.607
 H163 C16 #16    N6     5    1   39    0     109.514      3.215      0.000      0.000      0.092
 H161 C16 #16    H162   5    1    5    0     111.078      2.242      0.000      0.000      0.115
 H162 C16 #16    H161   5    1    5    0     111.078      2.242      0.000      0.000      0.115
 H161 C16 #16    H163   5    1    5    0     109.389      0.553      0.000      0.000      0.115
 H163 C16 #16    H161   5    1    5    0     109.389      0.553      0.000      0.000      0.115
 H162 C16 #16    H163   5    1    5    0     109.422      0.586      0.000      0.000      0.115
 H163 C16 #16    H162   5    1    5    0     109.422      0.586      0.000      0.000      0.115
 C12  O17 #17    H17   37    6   29    0     109.241      3.832     -0.008     -0.020      0.241
 H17  O17 #17    C12   29    6   37    0     109.241      3.832     -0.002     -0.002      0.130

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.8626


 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
 --------------------------------------------------------------------------------
 S1   C2   C3   N6 #6         15 63 64 39         0.748       0.001      0.050
 S1   C2   N6   C3 #3         15 63 39 64        -0.624       0.000      0.050
 C3   C2   N6   S1 #1         64 63 39 15         0.551       0.000      0.050
 C2   C3   N4   N13 #13       63 64 66 45         0.923       0.001      0.040
 C2   C3   N13  N4 #4         63 64 45 66        -1.110       0.001      0.040
 N4   C3   N13  C2 #2         66 64 45 63         0.992       0.001      0.040
 N4   C5   N6   H5 #18        66 63 39  5         0.000       0.000      0.068
 N4   C5   H5   N6 #6         66 63  5 39         0.000       0.000      0.068
 N6   C5   H5   N4 #4         39 63  5 66         0.000       0.000      0.068
 C2   N6   C5   C16 #16       63 39 63  1         0.832       0.000      0.012
 C2   N6   C16  C5 #5         63 39  1 63        -1.001       0.000      0.012
 C5   N6   C16  C2 #2         63 39  1 63         0.959       0.000      0.012
 S1   C7   N8   C12 #12       15 37 38 37         0.167       0.000      0.035
 S1   C7   C12  N8 #8         15 37 37 38        -0.173       0.000      0.035
 N8   C7   C12  S1 #1         38 37 37 15         0.176       0.000      0.035
 N8   C9   C10  H9 #19        38 37 37  5        -0.154       0.000      0.046
 N8   C9   H9   C10 #10       38 37  5 37         0.142       0.000      0.046
 C10  C9   H9   N8 #8         37 37  5 38        -0.149       0.000      0.046
 C9   C10  C11  H10 #20       37 37 37  5         0.000       0.000      0.015
 C9   C10  H10  C11 #11       37 37  5 37         0.000       0.000      0.015
 C11  C10  H10  C9 #9         37 37  5 37         0.000       0.000      0.015
 C10  C11  C12  H11 #21       37 37 37  5         0.000       0.000      0.015
 C10  C11  H11  C12 #12       37 37  5 37         0.000       0.000      0.015
 C12  C11  H11  C10 #10       37 37  5 37         0.000       0.000      0.015
 C7   C12  C11  O17 #17       37 37 37  6         0.073       0.000      0.048
 C7   C12  O17  C11 #11       37 37  6 37        -0.075       0.000      0.048
 C11  C12  O17  C7 #7         37 37  6 37         0.073       0.000      0.048
 C3   N13  O14  O15 #15       64 45 32 32        -0.979       0.003      0.150
 C3   N13  O15  O14 #14       64 45 32 32         0.978       0.003      0.150
 O14  N13  O15  C3 #3         32 45 32 64        -1.062       0.004      0.150

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0149


 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   C2 #2      C3 #3      N4       15  63  64  66     0    -179.325     0.001   0.000   7.000   0.000
 S1   C2 #2      C3 #3      N13      15  63  64  45     0       1.865     0.007   0.000   7.000   0.000
 S1   C2 #2      N6 #6      C5       15  63  39  63     0     179.196     0.001   0.000   4.000   0.000
 S1   C2 #2      N6 #6      C16      15  63  39   1     0       0.248     0.000   0.000   4.000   0.000
 S1   C7 #7      N8 #8      C9       15  37  38  37     0    -178.620     0.004   0.000   7.000   0.000
 S1   C7 #7      C12 #12    C11      15  37  37  37     0     178.857     0.003   0.000   7.000   0.000
 S1   C7 #7      C12 #12    O17      15  37  37   6     0      -1.058     0.002   0.000   7.000   0.000
 C2   S1 #1      C7 #7      N8       63  15  37  38     0      30.422     0.333   0.000   1.300   0.000
 C2   S1 #1      C7 #7      C12      63  15  37  37     0    -149.384     0.337   0.000   1.300   0.000
 C2   C3 #3      N4 #4      C5       63  64  66  63     0       0.322     0.000   0.000   7.000   0.000
 C2   C3 #3      N13 #13    O14      63  64  45  32     0      31.176     0.482   0.000   1.800   0.000
 C2   C3 #3      N13 #13    O15      63  64  45  32     0    -149.926     0.452   0.000   1.800   0.000
 C2   N6 #6      C5 #5      N4       63  39  63  66     0       0.384     0.000   0.000   4.000   0.000
 C2   N6 #6      C5 #5      H5       63  39  63   5     0    -179.566     0.000   0.000   4.000   0.000
 C2   N6 #6      C16 #16    H161     63  39   1   5     0     -60.655     0.000   0.000   0.000  -0.113
 C2   N6 #6      C16 #16    H162     63  39   1   5     0      60.379     0.000   0.000   0.000  -0.113
 C2   N6 #6      C16 #16    H163     63  39   1   5     0     179.885     0.000   0.000   0.000  -0.113
 C3   C2 #2      S1 #1      C7       64  63  15  37     0      48.793     0.805   0.000   1.423   0.000
 C3   C2 #2      N6 #6      C5       64  63  39  63     0      -0.159     0.000   0.000   4.000   0.000
 C3   C2 #2      N6 #6      C16      64  63  39   1     0    -179.107     0.001   0.000   4.000   0.000
 C3   N4 #4      C5 #5      N6       64  66  63  39     0      -0.427     0.000   0.000   7.000   0.000
 C3   N4 #4      C5 #5      H5       64  66  63   5     0     179.522     0.000   0.000   7.000   0.000
 N4   C3 #3      C2 #2      N6       66  64  63  39     0      -0.098     0.000   0.000   7.000   0.000
 N4   C3 #3      N13 #13    O14      66  64  45  32     0    -147.545     0.518   0.000   1.800   0.000
 N4   C3 #3      N13 #13    O15      66  64  45  32     0      31.352     0.487   0.000   1.800   0.000
 N4   C5 #5      N6 #6      C16      66  63  39   1     0     179.376     0.000   0.000   4.000   0.000
 C5   N4 #4      C3 #3      N13      63  66  64  45     0     179.259     0.001   0.000   7.000   0.000
 C5   N6 #6      C16 #16    H161     63  39   1   5     0     120.558    -0.113   0.000   0.000  -0.113
 C5   N6 #6      C16 #16    H162     63  39   1   5     0    -118.408    -0.113   0.000   0.000  -0.113
 C5   N6 #6      C16 #16    H163     63  39   1   5     0       1.098    -0.113   0.000   0.000  -0.113
 N6   C2 #2      S1 #1      C7       39  63  15  37     0    -130.332     0.827   0.000   1.423   0.000
 N6   C2 #2      C3 #3      N13      39  63  64  45     0    -178.907     0.003   0.000   7.000   0.000
 C7   N8 #8      C9 #9      C10      37  38  37  37     0      -0.683     0.001   0.000   7.000   0.000
 C7   N8 #8      C9 #9      H9       37  38  37   5     0     179.147     0.002   0.000   7.000   0.000
 C7   C12 #12    C11 #11    C10      37  37  37  37     0       0.151     0.000   0.000   7.000   0.000
 C7   C12 #12    C11 #11    H11      37  37  37   5     0    -179.823     0.000   0.000   7.000   0.000
 C7   C12 #12    O17 #17    H17      37  37   6  29     0     170.027     0.084   0.000   2.801   0.000
 N8   C7 #7      C12 #12    C11      38  37  37  37     0      -0.938     0.002   0.000   7.000   0.000
 N8   C7 #7      C12 #12    O17      38  37  37   6     0     179.148     0.002   0.000   7.000   0.000
 N8   C9 #9      C10 #10    C11      38  37  37  37     0      -0.058     0.000   0.000   7.000   0.000
 N8   C9 #9      C10 #10    H10      38  37  37   5     0     179.885     0.000   0.000   7.000   0.000
 C9   N8 #8      C7 #7      C12      37  38  37  37     0       1.182     0.003   0.000   7.000   0.000
 C9   C10 #10    C11 #11    C12      37  37  37  37     0       0.322     0.000   0.000   7.000   0.000
 C9   C10 #10    C11 #11    H11      37  37  37   5     0    -179.703     0.000   0.000   7.000   0.000
 C10  C11 #11    C12 #12    O17      37  37  37   6     0    -179.932     0.000   0.000   7.000   0.000
 C11  C10 #10    C9 #9      H9       37  37  37   5     0    -179.878     0.000   0.000   7.000   0.000
 C11  C12 #12    O17 #17    H17      37  37   6  29     0      -9.887     0.083   0.000   2.801   0.000
 C12  C11 #11    C10 #10    H10      37  37  37   5     0    -179.621     0.000   0.000   7.000   0.000
 C16  N6 #6      C5 #5      H5        1  39  63   5     0      -0.575     0.000   0.000   4.000   0.000
 O17  C12 #12    C11 #11    H11       6  37  37   5     0       0.093     0.000   0.000   7.000   0.000
 H9   C9 #9      C10 #10    H10       5  37  37   5     0       0.065     0.000   0.000   7.000   0.000
 H10  C10 #10    C11 #11    H11       5  37  37   5     0       0.354     0.000   0.000   7.000   0.000

   TOTAL TORSION STRAIN ENERGY =     4.1065


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

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    98.321    22.383    51.346   -28.963    71.868     4.071

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 N4 #4      S1 #1       4.006   -0.117    0.146   -0.263    5.467  4.075  0.118 
 C5 #5      S1 #1       3.882   -0.050    0.460   -0.509   -0.364  4.286  0.134 
 C7 #7      C3 #3       3.319    0.482    1.101   -0.618    9.315  4.193  0.068 
 C7 #7      C5 #5       4.764   -0.046    0.013   -0.059    1.036  4.193  0.068 
 C7 #7      N6 #6       3.861   -0.058    0.145   -0.202    1.247  4.095  0.069 
 N8 #8      C2 #2       2.873    1.713    2.815   -1.103    5.051  3.995  0.065 
 N8 #8      C3 #3       3.160    0.471    1.070   -0.599  -19.640  3.995  0.065 
 N8 #8      N4 #4       4.183   -0.048    0.013   -0.062   27.492  3.680  0.072 
 N8 #8      C5 #5       4.456   -0.048    0.016   -0.064   -1.668  3.995  0.065 
 N8 #8      N6 #6       3.819   -0.071    0.084   -0.154   -2.533  3.869  0.071 
 C9 #9      S1 #1       3.952   -0.084    0.369   -0.454   -1.568  4.286  0.134 
 C9 #9      C2 #2       4.169   -0.068    0.073   -0.141   -1.204  4.193  0.068 
 C9 #9      C3 #3       4.217   -0.068    0.063   -0.131    3.813  4.193  0.068 
 C10 #10    S1 #1       4.539   -0.120    0.064   -0.184    1.710  4.286  0.134 
 C10 #10    C7 #7       2.747    4.672    6.739   -2.067   -5.497  4.193  0.068 
 C11 #11    S1 #1       4.068   -0.117    0.258   -0.376    1.429  4.286  0.134 
 C11 #11    N8 #8       2.799    2.287    3.587   -1.300    8.129  3.995  0.065 
 C12 #12    C2 #2       3.988   -0.060    0.128   -0.188   -0.486  4.193  0.068 
 C12 #12    C3 #3       4.492   -0.059    0.028   -0.086    1.847  4.193  0.068 
 C12 #12    C9 #9       2.729    4.967    7.121   -2.155    1.183  4.193  0.068 
 N13 #13    S1 #1       3.515    0.349    1.224   -0.876  -10.573  4.215  0.134 
 N13 #13    C5 #5       3.508    0.099    0.490   -0.391    2.456  4.115  0.069 
 N13 #13    N6 #6       3.599   -0.016    0.275   -0.290    3.122  4.006  0.072 
 N13 #13    C7 #7       3.424    0.189    0.647   -0.458   37.804  4.115  0.069 
 N13 #13    N8 #8       3.298    0.122    0.536   -0.414  -59.091  3.895  0.070 
 N13 #13    C9 #9       4.016   -0.068    0.094   -0.162   12.559  4.115  0.069 
 N13 #13    C10 #10     4.765   -0.043    0.010   -0.053   -9.941  4.115  0.069 
 N13 #13    C12 #12     4.269   -0.066    0.043   -0.109    6.096  4.115  0.069 
 O14 #14    S1 #1       3.331    0.480    1.371   -0.890    8.045  4.075  0.120 
 O14 #14    C2 #2       2.946    1.094    1.959   -0.865    4.132  3.955  0.064 
 O14 #14    N4 #4       3.493   -0.071    0.117   -0.187   20.661  3.620  0.074 
 O14 #14    C5 #5       4.395   -0.048    0.016   -0.064   -1.418  3.955  0.064 
 O14 #14    N6 #6       4.196   -0.056    0.021   -0.077   -1.936  3.823  0.071 
 O14 #14    C7 #7       3.219    0.279    0.769   -0.490  -21.734  3.955  0.064 
 O14 #14    N8 #8       3.533   -0.069    0.124   -0.192   29.881  3.680  0.074 
 O14 #14    C9 #9       4.205   -0.057    0.029   -0.086   -6.494  3.955  0.064 
 O14 #14    C11 #11     4.410   -0.047    0.016   -0.063    5.808  3.955  0.064 
 O14 #14    C12 #12     3.724   -0.053    0.138   -0.191   -3.775  3.955  0.064 
 O15 #15    S1 #1       4.649   -0.080    0.021   -0.101    5.788  4.075  0.120 
 O15 #15    C2 #2       3.569   -0.020    0.232   -0.251    3.421  3.955  0.064 
 O15 #15    N4 #4       2.774    0.861    1.693   -0.832   25.923  3.620  0.074 
 O15 #15    C5 #5       4.014   -0.064    0.053   -0.117   -1.551  3.955  0.064 
 O15 #15    N6 #6       4.419   -0.044    0.011   -0.055   -1.839  3.823  0.071 
 O15 #15    C7 #7       4.299   -0.053    0.022   -0.074  -16.340  3.955  0.064 
 O15 #15    N8 #8       3.852   -0.068    0.041   -0.109   27.434  3.680  0.074 
 O15 #15    C9 #9       4.260   -0.054    0.025   -0.079   -6.410  3.955  0.064 
 C16 #16    S1 #1       3.179    1.654    3.164   -1.509   -3.105  4.180  0.128 
 C16 #16    C3 #3       3.596    0.013    0.314   -0.301    5.347  4.075  0.067 
 C16 #16    N4 #4       3.601   -0.059    0.131   -0.190   -9.857  3.795  0.067 
 C16 #16    C7 #7       4.510   -0.051    0.018   -0.068    7.660  4.075  0.067 
 O17 #17    S1 #1       3.052    1.749    3.223   -1.474    6.734  4.057  0.117 
 O17 #17    N8 #8       3.663   -0.073    0.070   -0.144   22.145  3.652  0.073 
 O17 #17    C9 #9       4.096   -0.059    0.037   -0.096   -6.824  3.936  0.063 
 O17 #17    C10 #10     3.651   -0.044    0.161   -0.205    5.375  3.936  0.063 
 O17 #17    O14 #14     4.187   -0.045    0.010   -0.055   21.700  3.590  0.076 
 H5 #18     C2 #2       3.254    0.028    0.161   -0.133   -1.081  3.793  0.025 
 H5 #18     C3 #3       3.195    0.050    0.200   -0.150    3.525  3.793  0.025 
 H5 #18     C16 #16     2.786    0.281    0.576   -0.295    3.366  3.599  0.028 
 H9 #19     C7 #7       3.278    0.021    0.148   -0.127    4.619  3.793  0.025 
 H9 #19     C11 #11     3.382   -0.001    0.102   -0.104   -1.633  3.793  0.025 
 H9 #19     C12 #12     3.815   -0.024    0.023   -0.047    1.063  3.793  0.025 
 H10 #20    C7 #7       3.831   -0.024    0.022   -0.046    5.282  3.793  0.025 
 H10 #20    N8 #8       3.384   -0.032    0.041   -0.073   -6.746  3.450  0.032 
 H10 #20    C12 #12     3.394   -0.003    0.098   -0.101    0.895  3.793  0.025 
 H10 #20    H9 #19      2.495    0.047    0.180   -0.134    2.202  2.970  0.022 
 H11 #21    C7 #7       3.401   -0.004    0.096   -0.100    4.455  3.793  0.025 
 H11 #21    C9 #9       3.369    0.001    0.107   -0.106    1.748  3.793  0.025 
 H11 #21    O17 #17     2.649    0.224    0.533   -0.308   -7.369  3.325  0.035 
 H11 #21    H10 #20     2.484    0.052    0.190   -0.138    2.211  2.970  0.022 
 H161 #22   S1 #1       3.115    0.308    0.710   -0.402    0.000  3.929  0.044 
 H161 #22   C2 #2       2.846    0.380    0.696   -0.316    0.000  3.793  0.025 
 H161 #22   C3 #3       4.013   -0.022    0.012   -0.034    0.000  3.793  0.025 
 H161 #22   C5 #5       3.184    0.054    0.208   -0.153    0.000  3.793  0.025 
 H162 #23   S1 #1       3.115    0.308    0.710   -0.402    0.000  3.929  0.044 
 H162 #23   C2 #2       2.845    0.383    0.700   -0.317    0.000  3.793  0.025 
 H162 #23   C3 #3       4.003   -0.022    0.012   -0.034    0.000  3.793  0.025 
 H162 #23   C5 #5       3.172    0.060    0.217   -0.157    0.000  3.793  0.025 
 H163 #24   S1 #1       4.255   -0.037    0.016   -0.053    0.000  3.929  0.044 
 H163 #24   C2 #2       3.393   -0.003    0.098   -0.101    0.000  3.793  0.025 
 H163 #24   C5 #5       2.585    1.152    1.735   -0.583    0.000  3.793  0.025 
 H163 #24   H5 #18      2.426    0.087    0.248   -0.161    0.000  2.970  0.022 
 H17 #25    C7 #7       3.203   -0.026    0.067   -0.093   14.177  3.403  0.031 
 H17 #25    C11 #11     2.403    1.007    1.600   -0.593   -6.853  3.403  0.031 
 H17 #25    H11 #21     2.246    0.114    0.288   -0.174    9.764  2.792  0.021 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


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

 New Subject Molecule:
                                                                       9832115511

 
 
 New Structure Name/Conformational Index: CUDJAM

 RING  1 HAS   1 SUBRINGS
  SUBRING           1 IS A 3-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>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 O1 #1         7    O2 #2         6    O3 #3         6    N1 #4        40
 N2 #5         9    N3 #6         9    N4 #7        10    C1 #8         3
 C2 #9         3    C3 #10       22    C4 #11       22    C5 #12        1
 C6 #13        3    H2 #14       21    H3 #15       21    H14 #16      28
 H24 #17      28    H13 #18       5    H23 #19       5    H4 #20        5
 H15 #21       5    H25 #22       5    H35 #23       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 O1 #1       O=CN   O2 #2       -O-    O3 #3       -O-    N1 #4       NC=N
 N2 #5       N=C    N3 #6       N=C    N4 #7       NC=O   C1 #8       C=N 
 C2 #9       C=N    C3 #10      CR3R   C4 #11      CR3R   C5 #12      CR  
 C6 #13      C=ON   H2 #14      HO     H3 #15      HO     H14 #16     HNCO
 H24 #17     HNCO   H13 #18     HC     H23 #19     HC     H4 #20      HC  
 H15 #21     HC     H25 #22     HC     H35 #23     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 O1 #1     -0.570    O2 #2     -0.337    O3 #3     -0.337    N1 #4     -0.388
 N2 #5     -0.513    N3 #6     -0.513    N4 #7     -0.800    C1 #8      0.389
 C2 #9      0.500    C3 #10    -0.031    C4 #11     0.069    C5 #12     0.061
 C6 #13     0.630    H2 #14     0.400    H3 #15     0.400    H14 #16    0.370
 H24 #17    0.370    H13 #18    0.100    H23 #19    0.100    H4 #20     0.100
 H15 #21    0.000    H25 #22    0.000    H35 #23    0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 O1 #1      0.000    O2 #2      0.000    O3 #3      0.000    N1 #4      0.000
 N2 #5      0.000    N3 #6      0.000    N4 #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    H2 #14     0.000    H3 #15     0.000    H14 #16    0.000
 H24 #17    0.000    H13 #18    0.000    H23 #19    0.000    H4 #20     0.000
 H15 #21    0.000    H25 #22    0.000    H35 #23    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     64.03198
 
 Bond Stretching          1.20997
 Angle Bending            4.92712
 Out-of-Plane Bending    -1.17920
 Stretch-Bend             0.53615
 Bond Torsion
     Rotatable Bonds     15.69555
     Ring Bonds           4.16124
     Total Torsion       19.85679
 Nonbonded
     vdW Repulsion       30.91459
     vdW Attraction     -19.33633
     Net vdW             11.57826
 Electrostatic           27.10289
 
     RMS gradient =  2.14E-02 Kcal/A
 OPTIMOL>  # anal
 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      C6 #13         7    3     0      1.222    1.222    0.000     0.000    12.950
 O2 #2      N3 #6          6    9     0      1.401    1.395    0.006     0.012     4.491
 O2 #2      H2 #14         6   21     0      0.975    0.972    0.003     0.006     7.794
 O3 #3      N2 #5          6    9     0      1.400    1.395    0.005     0.008     4.491
 O3 #3      H3 #15         6   21     0      0.976    0.972    0.004     0.008     7.794
 N1 #4      C2 #9         40    3     0      1.388    1.370    0.018     0.143     6.110
 N1 #4      C3 #10        40   22     0      1.454    1.459   -0.005     0.007     4.188
 N1 #4      C4 #11        40   22     0      1.467    1.459    0.008     0.018     4.188
 N2 #5      C1 #8          9    3     0      1.305    1.290    0.015     0.150    10.077
 N3 #6      C2 #9          9    3     0      1.303    1.290    0.013     0.117    10.077
 N4 #7      C6 #13        10    3     0      1.362    1.369   -0.007     0.018     5.829
 N4 #7      H14 #16       10   28     0      1.010    1.015   -0.005     0.014     6.663
 N4 #7      H24 #17       10   28     0      1.017    1.015    0.002     0.002     6.663
 C1 #8      C2 #9          3    3     1      1.533    1.489    0.044     0.564     4.418
 C1 #8      C5 #12         3    1     0      1.505    1.492    0.013     0.049     4.190
 C3 #10     C4 #11        22   22     0      1.513    1.499    0.014     0.054     3.969
 C3 #10     H13 #18       22    5     0      1.080    1.082   -0.002     0.001     5.191
 C3 #10     H23 #19       22    5     0      1.081    1.082   -0.001     0.001     5.191
 C4 #11     C6 #13        22    3     0      1.476    1.465    0.011     0.038     4.593
 C4 #11     H4 #20        22    5     0      1.083    1.082    0.001     0.001     5.191
 C5 #12     H15 #21        1    5     0      1.093    1.093    0.000     0.000     4.766
 C5 #12     H25 #22        1    5     0      1.093    1.093    0.000     0.000     4.766
 C5 #12     H35 #23        1    5     0      1.093    1.093    0.000     0.000     4.766

      TOTAL BOND STRAIN ENERGY =     1.2100


 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
 -------------------------------------------------------------------------------------------------
 N3   O2 #2      H2     9    6   21    0     102.557    101.592      0.965      0.023      1.115
 N2   O3 #3      H3     9    6   21    0     103.017    101.592      1.425      0.049      1.115
 C2   N1 #4      C3     3   40   22    0     120.692    114.420      6.272      0.884      1.072
 C2   N1 #4      C4     3   40   22    0     117.807    114.420      3.387      0.263      1.072
 C3   N1 #4      C4    22   40   22    3      62.395     57.777      4.618      0.092      0.204
 O3   N2 #5      C1     6    9    3    0     111.057    106.872      4.185      0.589      1.579
 O2   N3 #6      C2     6    9    3    0     111.636    106.872      4.764      0.759      1.579
 C6   N4 #7      H14    3   10   28    0     118.509    120.277     -1.768      0.040      0.575
 C6   N4 #7      H24    3   10   28    0     120.486    120.277      0.209      0.001      0.575
 H14  N4 #7      H24   28   10   28    0     119.282    115.630      3.652      0.124      0.435
 N2   C1 #8      C2     9    3    3    1     117.561    115.704      1.857      0.078      1.050
 N2   C1 #8      C5     9    3    1    0     125.697    119.788      5.909      0.718      0.978
 C2   C1 #8      C5     3    3    1    1     116.737    114.612      2.125      0.118      1.214
 N1   C2 #9      N3    40    3    9    0     129.245    128.078      1.167      0.025      0.844
 N1   C2 #9      C1    40    3    3    1     116.534    117.124     -0.590      0.008      1.003
 N3   C2 #9      C1     9    3    3    1     114.161    115.704     -1.543      0.055      1.050
 N1   C3 #10     C4    40   22   22    3      59.212     61.163     -1.951      0.015      0.178
 N1   C3 #10     H13   40   22    5    0     115.991    112.855      3.136      0.138      0.653
 N1   C3 #10     H23   40   22    5    0     113.269    112.855      0.414      0.002      0.653
 C4   C3 #10     H13   22   22    5    0     118.571    117.875      0.696      0.006      0.583
 C4   C3 #10     H23   22   22    5    0     118.940    117.875      1.065      0.014      0.583
 H13  C3 #10     H23    5   22    5    0     117.285    114.938      2.347      0.029      0.242
 N1   C4 #11     C3    40   22   22    3      58.393     61.163     -2.770      0.031      0.178
 N1   C4 #11     C6    40   22    3    0     115.559    114.288      1.271      0.036      1.033
 N1   C4 #11     H4    40   22    5    0     116.924    112.855      4.069      0.230      0.653
 C3   C4 #11     C6    22   22    3    0     121.234    119.252      1.982      0.073      0.861
 C3   C4 #11     H4    22   22    5    0     116.509    117.875     -1.366      0.024      0.583
 C6   C4 #11     H4     3   22    5    0     115.814    116.738     -0.924      0.011      0.559
 C1   C5 #12     H15    3    1    5    0     110.610    108.385      2.225      0.069      0.650
 C1   C5 #12     H25    3    1    5    0     109.154    108.385      0.769      0.008      0.650
 C1   C5 #12     H35    3    1    5    0     110.690    108.385      2.305      0.074      0.650
 H15  C5 #12     H25    5    1    5    0     109.215    108.836      0.379      0.002      0.516
 H15  C5 #12     H35    5    1    5    0     107.730    108.836     -1.106      0.014      0.516
 H25  C5 #12     H35    5    1    5    0     109.412    108.836      0.576      0.004      0.516
 O1   C6 #13     N4     7    3   10    0     123.405    127.152     -3.747      0.286      0.907
 O1   C6 #13     C4     7    3   22    0     121.744    121.851     -0.107      0.000      1.093
 N4   C6 #13     C4    10    3   22    0     114.839    113.651      1.188      0.033      1.076

     TOTAL ANGLE STRAIN ENERGY =     4.9271


 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
 -------------------------------------------------------------------------------------------------
 N3   O2 #2      H2     9    6   21    0     102.557      0.965      0.006      0.004      0.300
 H2   O2 #2      N3    21    6    9    0     102.557      0.965      0.003      0.001      0.100
 N2   O3 #3      H3     9    6   21    0     103.017      1.425      0.005      0.005      0.300
 H3   O3 #3      N2    21    6    9    0     103.017      1.425      0.004      0.001      0.100
 C2   N1 #4      C3     3   40   22    0     120.692      6.272      0.018      0.087      0.300
 C3   N1 #4      C2    22   40    3    0     120.692      6.272     -0.005     -0.023      0.300
 C2   N1 #4      C4     3   40   22    0     117.807      3.387      0.018      0.047      0.300
 C4   N1 #4      C2    22   40    3    0     117.807      3.387      0.008      0.020      0.300
 C3   N1 #4      C4    22   40   22    5      62.395      4.618     -0.005     -0.017      0.300
 C4   N1 #4      C3    22   40   22    5      62.395      4.618      0.008      0.027      0.300
 O3   N2 #5      C1     6    9    3    0     111.057      4.185      0.005      0.016      0.300
 C1   N2 #5      O3     3    9    6    0     111.057      4.185      0.015      0.046      0.300
 O2   N3 #6      C2     6    9    3    0     111.636      4.764      0.006      0.022      0.300
 C2   N3 #6      O2     3    9    6    0     111.636      4.764      0.013      0.046      0.300
 C6   N4 #7      H14    3   10   28    0     118.509     -1.768     -0.007      0.004      0.137
 H14  N4 #7      C6    28   10    3    0     118.509     -1.768     -0.005      0.002      0.066
 C6   N4 #7      H24    3   10   28    0     120.486      0.209     -0.007      0.000      0.137
 H24  N4 #7      C6    28   10    3    0     120.486      0.209      0.002      0.000      0.066
 H14  N4 #7      H24   28   10   28    0     119.282      3.652     -0.005     -0.004      0.081
 H24  N4 #7      H14   28   10   28    0     119.282      3.652      0.002      0.001      0.081
 N2   C1 #8      C2     9    3    3    1     117.561      1.857      0.015      0.020      0.300
 C2   C1 #8      N2     3    3    9    1     117.561      1.857      0.044      0.062      0.300
 N2   C1 #8      C5     9    3    1    0     125.697      5.909      0.015      0.065      0.300
 C5   C1 #8      N2     1    3    9    0     125.697      5.909      0.013      0.057      0.300
 C2   C1 #8      C5     3    3    1    2     116.737      2.125      0.044      0.034      0.145
 C5   C1 #8      C2     1    3    3    2     116.737      2.125      0.013      0.021      0.303
 N1   C2 #9      N3    40    3    9    0     129.245      1.167      0.018      0.014      0.260
 N3   C2 #9      N1     9    3   40    0     129.245      1.167      0.013      0.026      0.680
 N1   C2 #9      C1    40    3    3    1     116.534     -0.590      0.018     -0.008      0.300
 C1   C2 #9      N1     3    3   40    1     116.534     -0.590      0.044     -0.020      0.300
 N3   C2 #9      C1     9    3    3    1     114.161     -1.543      0.013     -0.015      0.300
 C1   C2 #9      N3     3    3    9    1     114.161     -1.543      0.044     -0.051      0.300
 N1   C3 #10     C4    40   22   22    5      59.212     -1.951     -0.005      0.007      0.300
 C4   C3 #10     N1    22   22   40    5      59.212     -1.951      0.014     -0.021      0.300
 N1   C3 #10     H13   40   22    5    0     115.991      3.136     -0.005     -0.012      0.300
 H13  C3 #10     N1     5   22   40    0     115.991      3.136     -0.002     -0.001      0.100
 N1   C3 #10     H23   40   22    5    0     113.269      0.414     -0.005     -0.002      0.300
 H23  C3 #10     N1     5   22   40    0     113.269      0.414     -0.001      0.000      0.100
 C4   C3 #10     H13   22   22    5    0     118.571      0.696      0.014      0.003      0.108
 H13  C3 #10     C4     5   22   22    0     118.571      0.696     -0.002      0.000      0.181
 C4   C3 #10     H23   22   22    5    0     118.940      1.065      0.014      0.004      0.108
 H23  C3 #10     C4     5   22   22    0     118.940      1.065     -0.001     -0.001      0.181
 H13  C3 #10     H23    5   22    5    0     117.285      2.347     -0.002     -0.002      0.254
 H23  C3 #10     H13    5   22    5    0     117.285      2.347     -0.001     -0.002      0.254
 N1   C4 #11     C3    40   22   22    5      58.393     -2.770      0.008     -0.016      0.300
 C3   C4 #11     N1    22   22   40    5      58.393     -2.770      0.014     -0.029      0.300
 N1   C4 #11     C6    40   22    3    0     115.559      1.271      0.008      0.007      0.300
 C6   C4 #11     N1     3   22   40    0     115.559      1.271      0.011      0.010      0.300
 N1   C4 #11     H4    40   22    5    0     116.924      4.069      0.008      0.024      0.300
 H4   C4 #11     N1     5   22   40    0     116.924      4.069      0.001      0.001      0.100
 C3   C4 #11     C6    22   22    3    0     121.234      1.982      0.014      0.021      0.300
 C6   C4 #11     C3     3   22   22    0     121.234      1.982      0.011      0.016      0.300
 C3   C4 #11     H4    22   22    5    0     116.509     -1.366      0.014     -0.005      0.108
 H4   C4 #11     C3     5   22   22    0     116.509     -1.366      0.001     -0.001      0.181
 C6   C4 #11     H4     3   22    5    0     115.814     -0.924      0.011     -0.008      0.300
 H4   C4 #11     C6     5   22    3    0     115.814     -0.924      0.001      0.000      0.100
 C1   C5 #12     H15    3    1    5    0     110.610      2.225      0.013      0.011      0.157
 H15  C5 #12     C1     5    1    3    0     110.610      2.225      0.000      0.000      0.115
 C1   C5 #12     H25    3    1    5    0     109.154      0.769      0.013      0.004      0.157
 H25  C5 #12     C1     5    1    3    0     109.154      0.769      0.000      0.000      0.115
 C1   C5 #12     H35    3    1    5    0     110.690      2.305      0.013      0.012      0.157
 H35  C5 #12     C1     5    1    3    0     110.690      2.305      0.000      0.000      0.115
 H15  C5 #12     H25    5    1    5    0     109.215      0.379      0.000      0.000      0.115
 H25  C5 #12     H15    5    1    5    0     109.215      0.379      0.000      0.000      0.115
 H15  C5 #12     H35    5    1    5    0     107.730     -1.106      0.000      0.000      0.115
 H35  C5 #12     H15    5    1    5    0     107.730     -1.106      0.000      0.000      0.115
 H25  C5 #12     H35    5    1    5    0     109.412      0.576      0.000      0.000      0.115
 H35  C5 #12     H25    5    1    5    0     109.412      0.576      0.000      0.000      0.115
 O1   C6 #13     N4     7    3   10    0     123.405     -3.747      0.000      0.000      0.771
 N4   C6 #13     O1    10    3    7    0     123.405     -3.747     -0.007      0.022      0.353
 O1   C6 #13     C4     7    3   22    0     121.744     -0.107      0.000      0.000      0.300
 C4   C6 #13     O1    22    3    7    0     121.744     -0.107      0.011     -0.001      0.300
 N4   C6 #13     C4    10    3   22    0     114.839      1.188     -0.007     -0.006      0.300
 C4   C6 #13     N4    22    3   10    0     114.839      1.188      0.011      0.010      0.300

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.5361


 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   C3   C4 #11         3 40 22 22       -57.655      -0.364     -0.005
 C2   N1   C4   C3 #10         3 40 22 22        55.220      -0.334     -0.005
 C3   N1   C4   C2 #9         22 40 22  3       -55.067      -0.332     -0.005
 C6   N4   H14  H24 #17        3 10 28 28        12.936      -0.070     -0.019
 C6   N4   H24  H14 #16        3 10 28 28       -13.196      -0.073     -0.019
 H14  N4   H24  C6 #13        28 10 28  3        13.034      -0.071     -0.019
 N2   C1   C2   C5 #12         9  3  3  1        -0.664       0.001      0.130
 N2   C1   C5   C2 #9          9  3  1  3         0.725       0.001      0.130
 C2   C1   C5   N2 #5          3  3  1  9        -0.659       0.001      0.130
 N1   C2   N3   C1 #8         40  3  9  3        -2.685       0.021      0.130
 N1   C2   C1   N3 #6         40  3  3  9         2.324       0.015      0.130
 N3   C2   C1   N1 #4          9  3  3 40        -2.279       0.015      0.130
 O1   C6   N4   C4 #11         7  3 10 22        -1.119       0.004      0.130
 O1   C6   C4   N4 #7          7  3 22 10         1.098       0.003      0.130
 N4   C6   C4   O1 #1         10  3 22  7        -1.029       0.003      0.130

     TOTAL OUT-OF-PLANE STRAIN ENERGY =    -1.1792


 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   C6 #13     N4 #7      H14       7   3  10  28     0      -7.866     1.086   1.435   4.975  -0.454
 O1   C6 #13     N4 #7      H24       7   3  10  28     0    -172.809     0.068   1.435   4.975  -0.454
 O1   C6 #13     C4 #11     N1        7   3  22  40     0     125.577     0.656   0.000   0.400   0.400
 O1   C6 #13     C4 #11     C3        7   3  22  22     0      58.493     0.291   0.000   0.400   0.400
 O1   C6 #13     C4 #11     H4        7   3  22   5     0     -92.340     0.624   0.000   0.400   0.400
 O2   N3 #6      C2 #9      N1        6   9   3  40     0       0.315     0.000   0.000  16.000   0.000
 O2   N3 #6      C2 #9      C1        6   9   3   3     0    -176.741     0.052   0.000  16.000   0.000
 O3   N2 #5      C1 #8      C2        6   9   3   3     0    -179.000     0.005   0.000  16.000   0.000
 O3   N2 #5      C1 #8      C5        6   9   3   1     0       0.183     0.000   0.000  16.000   0.000
 N1   C2 #9      C1 #8      N2       40   3   3   9     1     -41.555     0.264   0.000   0.600   0.000
 N1   C2 #9      C1 #8      C5       40   3   3   1     1     139.188     0.256   0.000   0.600   0.000
 N1   C3 #10     C4 #11     C6       40  22  22   3     0     102.667     0.191   0.000   0.000   0.236
 N1   C3 #10     C4 #11     H4       40  22  22   5     0    -106.691     0.208   0.000   0.000   0.236
 N1   C4 #11     C3 #10     H13      40  22  22   5     0     104.855     0.201   0.000   0.000   0.236
 N1   C4 #11     C3 #10     H23      40  22  22   5     0    -101.305     0.184   0.000   0.000   0.236
 N1   C4 #11     C6 #13     N4       40  22   3  10     0     -55.633     0.000   0.000   0.000   0.000
 N2   C1 #8      C2 #9      N3        9   3   3   9     1     135.897     0.291   0.000   0.600   0.000
 N2   C1 #8      C5 #12     H15       9   3   1   5     0     158.581     0.138   0.000   0.400   0.300
 N2   C1 #8      C5 #12     H25       9   3   1   5     0     -81.231     0.474   0.000   0.400   0.300
 N2   C1 #8      C5 #12     H35       9   3   1   5     0      39.252     0.240   0.000   0.400   0.300
 N3   C2 #9      N1 #4      C3        9   3  40  22     0      54.877     2.609   0.000   3.900   0.000
 N3   C2 #9      N1 #4      C4        9   3  40  22     0     127.650     2.445   0.000   3.900   0.000
 N3   C2 #9      C1 #8      C5        9   3   3   1     1     -43.360     0.283   0.000   0.600   0.000
 N4   C6 #13     C4 #11     C3       10   3  22  22     0    -122.717     0.000   0.000   0.000   0.000
 N4   C6 #13     C4 #11     H4       10   3  22   5     0      86.450     0.000   0.000   0.000   0.000
 C1   N2 #5      O3 #3      H3        3   9   6  21     0     173.078     0.052   0.000   3.600   0.000
 C1   C2 #9      N1 #4      C3        3   3  40  22     2    -128.125     2.228   0.000   3.600   0.000
 C1   C2 #9      N1 #4      C4        3   3  40  22     2     -55.351     2.436   0.000   3.600   0.000
 C2   N1 #4      C3 #10     C4        3  40  22  22     0     107.566     0.267   0.000   0.000   0.297
 C2   N1 #4      C3 #10     H13       3  40  22   5     0      -1.634     0.296   0.000   0.000   0.297
 C2   N1 #4      C3 #10     H23       3  40  22   5     0    -141.523     0.212   0.000   0.000   0.297
 C2   N1 #4      C4 #11     C3        3  40  22  22     0    -112.050     0.284   0.000   0.000   0.297
 C2   N1 #4      C4 #11     C6        3  40  22   3     0     135.580     0.250   0.000   0.000   0.297
 C2   N1 #4      C4 #11     H4        3  40  22   5     0      -6.071     0.290   0.000   0.000   0.297
 C2   N3 #6      O2 #2      H2        3   9   6  21     0     173.623     0.044   0.000   3.600   0.000
 C2   C1 #8      C5 #12     H15       3   3   1   5     2     -22.231     0.311   0.000   0.000   0.446
 C2   C1 #8      C5 #12     H25       3   3   1   5     2      97.958     0.313   0.000   0.000   0.446
 C2   C1 #8      C5 #12     H35       3   3   1   5     2    -141.559     0.318   0.000   0.000   0.446
 C3   N1 #4      C4 #11     C6       22  40  22   3     0    -112.370     0.285   0.000   0.000   0.297
 C3   N1 #4      C4 #11     H4       22  40  22   5     0     105.978     0.259   0.000   0.000   0.297
 C4   N1 #4      C3 #10     H13      22  40  22   5     0    -109.200     0.274   0.000   0.000   0.297
 C4   N1 #4      C3 #10     H23      22  40  22   5     0     110.911     0.280   0.000   0.000   0.297
 C4   C6 #13     N4 #7      H14      22   3  10  28     0     173.366     0.080   0.000   6.000   0.000
 C4   C6 #13     N4 #7      H24      22   3  10  28     0       8.423     0.129   0.000   6.000   0.000
 C6   C4 #11     C3 #10     H13       3  22  22   5     0    -152.477     0.103   0.000   0.000   0.236
 C6   C4 #11     C3 #10     H23       3  22  22   5     0       1.363     0.236   0.000   0.000   0.236
 H13  C3 #10     C4 #11     H4        5  22  22   5     0      -1.835     0.235   0.000   0.000   0.236
 H23  C3 #10     C4 #11     H4        5  22  22   5     0     152.005     0.106   0.000   0.000   0.236

   TOTAL TORSION STRAIN ENERGY =    19.8568


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

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    54.377    11.578    30.915   -19.336    27.103    15.696

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 N1 #4      O1 #1       3.464   -0.052    0.169   -0.221   15.673  3.717  0.070 
 N1 #4      O2 #2       2.707    1.732    2.886   -1.154   11.810  3.742  0.071 
 N1 #4      O3 #3       4.234   -0.049    0.014   -0.063   10.136  3.742  0.071 
 N2 #5      N1 #4       2.886    1.092    2.008   -0.915   16.883  3.841  0.072 
 N3 #6      N2 #5       3.443   -0.031    0.239   -0.269   18.765  3.789  0.072 
 N4 #7      O3 #3       3.981   -0.063    0.032   -0.095   22.211  3.742  0.071 
 N4 #7      N1 #4       2.936    1.033    1.926   -0.893   25.889  3.890  0.072 
 N4 #7      N2 #5       3.133    0.300    0.840   -0.540   42.816  3.841  0.072 
 C1 #8      O2 #2       3.644   -0.062    0.114   -0.176   -8.839  3.799  0.067 
 C1 #8      N4 #7       3.784   -0.065    0.115   -0.181  -26.951  3.938  0.070 
 C2 #9      O3 #3       3.666   -0.064    0.106   -0.169  -11.293  3.799  0.067 
 C2 #9      N4 #7       3.846   -0.068    0.094   -0.163  -34.093  3.938  0.070 
 C3 #10     O1 #1       3.127    0.200    0.647   -0.447    1.385  3.776  0.066 
 C3 #10     O2 #2       2.919    0.753    1.494   -0.741    1.169  3.799  0.067 
 C3 #10     N2 #5       4.223   -0.057    0.024   -0.081    1.236  3.892  0.069 
 C3 #10     N3 #6       3.140    0.353    0.909   -0.556    1.242  3.892  0.069 
 C3 #10     N4 #7       3.599   -0.036    0.215   -0.251    1.692  3.938  0.070 
 C3 #10     C1 #8       3.673   -0.042    0.188   -0.230   -0.807  3.984  0.068 
 C4 #11     O2 #2       3.890   -0.065    0.050   -0.115   -1.960  3.799  0.067 
 C4 #11     N2 #5       3.298    0.118    0.523   -0.405   -3.511  3.892  0.069 
 C4 #11     N3 #6       3.563   -0.037    0.209   -0.246   -2.440  3.892  0.069 
 C4 #11     C1 #8       3.024    0.899    1.708   -0.809    2.175  3.984  0.068 
 C5 #12     O2 #2       4.262   -0.047    0.014   -0.061   -1.583  3.771  0.068 
 C5 #12     O3 #3       2.687    1.972    3.185   -1.213   -1.871  3.771  0.068 
 C5 #12     N1 #4       3.726   -0.062    0.130   -0.193   -1.561  3.914  0.070 
 C5 #12     N3 #6       2.902    1.070    1.959   -0.889   -2.640  3.867  0.069 
 C5 #12     C4 #11      4.051   -0.066    0.051   -0.117    0.341  3.961  0.068 
 C6 #13     N2 #5       3.741   -0.065    0.114   -0.179  -28.311  3.892  0.069 
 C6 #13     C1 #8       3.952   -0.068    0.075   -0.143   20.334  3.984  0.068 
 C6 #13     C2 #9       3.631   -0.032    0.216   -0.248   21.312  3.984  0.068 
 H2 #14     C2 #9       3.008   -0.016    0.104   -0.120   16.290  3.299  0.033 
 H3 #15     C1 #8       3.008   -0.016    0.104   -0.120   12.674  3.299  0.033 
 H14 #16    O1 #1       2.524   -0.018    0.012   -0.031  -20.406  2.443  0.019 
 H14 #16    C4 #11      3.319   -0.033    0.030   -0.063    1.887  3.299  0.033 
 H24 #17    N1 #4       2.671   -0.017    0.012   -0.029  -17.522  2.602  0.017 
 H24 #17    N2 #5       2.199    0.020    0.115   -0.095  -28.030  2.561  0.018 
 H24 #17    C1 #8       3.019   -0.017    0.099   -0.117   15.574  3.299  0.033 
 H24 #17    C2 #9       3.285   -0.033    0.035   -0.067   18.422  3.299  0.033 
 H24 #17    C4 #11      2.546    0.344    0.695   -0.351    2.449  3.299  0.033 
 H13 #18    O2 #2       2.615    0.278    0.614   -0.336   -4.200  3.325  0.035 
 H13 #18    N3 #6       2.947    0.058    0.245   -0.187   -5.683  3.489  0.031 
 H13 #18    C1 #8       3.894   -0.024    0.011   -0.035    3.275  3.633  0.027 
 H13 #18    C2 #9       2.646    0.619    1.045   -0.427    4.619  3.633  0.027 
 H13 #18    C6 #13      3.525   -0.027    0.040   -0.067    4.388  3.633  0.027 
 H23 #19    O1 #1       3.045   -0.025    0.092   -0.117   -6.115  3.280  0.036 
 H23 #19    O2 #2       3.385   -0.035    0.028   -0.063   -3.258  3.325  0.035 
 H23 #19    N4 #7       3.836   -0.025    0.011   -0.037   -6.837  3.563  0.030 
 H23 #19    C2 #9       3.313   -0.013    0.087   -0.100    3.703  3.633  0.027 
 H23 #19    C6 #13      2.819    0.266    0.550   -0.284    5.469  3.633  0.027 
 H4 #20     O1 #1       2.971   -0.013    0.125   -0.138   -4.700  3.280  0.036 
 H4 #20     N2 #5       3.290   -0.026    0.065   -0.091   -5.100  3.489  0.031 
 H4 #20     N3 #6       3.672   -0.028    0.016   -0.045   -4.577  3.489  0.031 
 H4 #20     N4 #7       2.946    0.094    0.298   -0.204   -6.650  3.563  0.030 
 H4 #20     C1 #8       2.835    0.244    0.518   -0.274    4.477  3.633  0.027 
 H4 #20     C2 #9       2.621    0.693    1.147   -0.454    4.663  3.633  0.027 
 H4 #20     C5 #12      3.507   -0.027    0.039   -0.066    0.569  3.599  0.028 
 H4 #20     H13 #18     2.514    0.038    0.166   -0.128    0.972  2.970  0.022 
 H4 #20     H23 #19     3.131   -0.020    0.011   -0.031    0.783  2.970  0.022 
 H15 #21    N1 #4       3.763   -0.027    0.015   -0.042    0.000  3.563  0.030 
 H15 #21    N2 #5       3.349   -0.029    0.052   -0.081    0.000  3.489  0.031 
 H15 #21    N3 #6       2.701    0.312    0.639   -0.327    0.000  3.489  0.031 
 H15 #21    C2 #9       2.642    0.629    1.059   -0.430    0.000  3.633  0.027 
 H25 #22    O3 #3       2.963   -0.002    0.148   -0.150    0.000  3.325  0.035 
 H25 #22    N2 #5       2.957    0.053    0.236   -0.183    0.000  3.489  0.031 
 H25 #22    N3 #6       3.127   -0.005    0.122   -0.127    0.000  3.489  0.031 
 H25 #22    C2 #9       3.139    0.024    0.166   -0.142    0.000  3.633  0.027 
 H35 #23    O3 #3       2.459    0.659    1.156   -0.498    0.000  3.325  0.035 
 H35 #23    N2 #5       2.743    0.246    0.543   -0.297    0.000  3.489  0.031 
 H35 #23    C2 #9       3.431   -0.023    0.057   -0.080    0.000  3.633  0.027 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


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

 New Subject Molecule:
                                                                       9832115511

 
 
 New Structure Name/Conformational Index: CUDNEU

 RING  1 HAS   1 SUBRINGS
 SUBRING  1 has  0 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>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 SI1 #1       19    O1 #2         6    O2 #3         6    C1 #4         1
 C2 #5         1    C3 #6         1    C4 #7         1    C5 #8         1
 C6 #9         1    C7 #10        1    C8 #11        1    C9 #12        1
 C10 #13       1    H1 #14       21    H11 #15       5    H12 #16       5
 H13 #17       5    H21 #18       5    H22 #19       5    H23 #20       5
 H31 #21       5    H32 #22       5    H33 #23       5    H51 #24       5
 H52 #25       5    H61 #26       5    H62 #27       5    H71 #28       5
 H72 #29       5    H81 #30       5    H82 #31       5    H91 #32       5
 H101 #33      5    H102 #34      5    H103 #35      5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 SI1 #1      SI     O1 #2       OR     O2 #3       OR     C1 #4       CR  
 C2 #5       CR     C3 #6       CR     C4 #7       CR     C5 #8       CR  
 C6 #9       CR     C7 #10      CR     C8 #11      CR     C9 #12      CR  
 C10 #13     CR     H1 #14      HOR    H11 #15     HC     H12 #16     HC  
 H13 #17     HC     H21 #18     HC     H22 #19     HC     H23 #20     HC  
 H31 #21     HC     H32 #22     HC     H33 #23     HC     H51 #24     HC  
 H52 #25     HC     H61 #26     HC     H62 #27     HC     H71 #28     HC  
 H72 #29     HC     H81 #30     HC     H82 #31     HC     H91 #32     HC  
 H101 #33    HC     H102 #34    HC     H103 #35    HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 SI1 #1     0.322    O1 #2     -0.560    O2 #3     -0.680    C1 #4     -0.081
 C2 #5     -0.081    C3 #6     -0.081    C4 #7      0.200    C5 #8      0.000
 C6 #9      0.000    C7 #10     0.000    C8 #11     0.000    C9 #12     0.280
 C10 #13    0.280    H1 #14     0.400    H11 #15    0.000    H12 #16    0.000
 H13 #17    0.000    H21 #18    0.000    H22 #19    0.000    H23 #20    0.000
 H31 #21    0.000    H32 #22    0.000    H33 #23    0.000    H51 #24    0.000
 H52 #25    0.000    H61 #26    0.000    H62 #27    0.000    H71 #28    0.000
 H72 #29    0.000    H81 #30    0.000    H82 #31    0.000    H91 #32    0.000
 H101 #33   0.000    H102 #34   0.000    H103 #35   0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 SI1 #1     0.000    O1 #2      0.000    O2 #3      0.000    C1 #4      0.000
 C2 #5      0.000    C3 #6      0.000    C4 #7      0.000    C5 #8      0.000
 C6 #9      0.000    C7 #10     0.000    C8 #11     0.000    C9 #12     0.000
 C10 #13    0.000    H1 #14     0.000    H11 #15    0.000    H12 #16    0.000
 H13 #17    0.000    H21 #18    0.000    H22 #19    0.000    H23 #20    0.000
 H31 #21    0.000    H32 #22    0.000    H33 #23    0.000    H51 #24    0.000
 H52 #25    0.000    H61 #26    0.000    H62 #27    0.000    H71 #28    0.000
 H72 #29    0.000    H81 #30    0.000    H82 #31    0.000    H91 #32    0.000
 H101 #33   0.000    H102 #34   0.000    H103 #35   0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     46.57412
 
 Bond Stretching         13.27077
 Angle Bending            9.53065
 Out-of-Plane Bending     0.00000
 Stretch-Bend           -11.34504
 Bond Torsion
     Rotatable Bonds      2.24571
     Ring Bonds          -1.18767
     Total Torsion        1.05804
 Nonbonded
     vdW Repulsion       46.39028
     vdW Attraction     -32.31088
     Net vdW             14.07940
 Electrostatic           19.98030
 
     RMS gradient =  1.55E-02 Kcal/A
 OPTIMOL>  # anal
 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
 ----------------------------------------------------------------------------------------
 SI1 #1     C1 #4         19    1     0      1.875    1.830    0.045     0.378     2.866
 SI1 #1     C2 #5         19    1     0      1.878    1.830    0.048     0.432     2.866
 SI1 #1     C3 #6         19    1     0      1.875    1.830    0.045     0.382     2.866
 SI1 #1     C4 #7         19    1     0      2.097    1.830    0.267     9.287     2.866
 O1 #2      C4 #7          6    1     0      1.455    1.418    0.037     0.463     5.047
 O1 #2      C10 #13        6    1     0      1.418    1.418    0.000     0.000     5.047
 O2 #3      C9 #12         6    1     0      1.431    1.418    0.013     0.057     5.047
 O2 #3      H1 #14         6   21     0      0.973    0.972    0.001     0.001     7.794
 C1 #4      H11 #15        1    5     0      1.094    1.093    0.001     0.001     4.766
 C1 #4      H12 #16        1    5     0      1.094    1.093    0.001     0.000     4.766
 C1 #4      H13 #17        1    5     0      1.093    1.093    0.000     0.000     4.766
 C2 #5      H21 #18        1    5     0      1.094    1.093    0.001     0.000     4.766
 C2 #5      H22 #19        1    5     0      1.094    1.093    0.001     0.000     4.766
 C2 #5      H23 #20        1    5     0      1.094    1.093    0.001     0.000     4.766
 C3 #6      H31 #21        1    5     0      1.094    1.093    0.001     0.001     4.766
 C3 #6      H32 #22        1    5     0      1.093    1.093    0.000     0.000     4.766
 C3 #6      H33 #23        1    5     0      1.094    1.093    0.001     0.000     4.766
 C4 #7      C5 #8          1    1     0      1.560    1.508    0.052     0.747     4.258
 C4 #7      C9 #12         1    1     0      1.564    1.508    0.056     0.849     4.258
 C5 #8      C6 #9          1    1     0      1.532    1.508    0.024     0.169     4.258
 C5 #8      H51 #24        1    5     0      1.096    1.093    0.003     0.004     4.766
 C5 #8      H52 #25        1    5     0      1.098    1.093    0.005     0.007     4.766
 C6 #9      C7 #10         1    1     0      1.526    1.508    0.018     0.093     4.258
 C6 #9      H61 #26        1    5     0      1.096    1.093    0.003     0.003     4.766
 C6 #9      H62 #27        1    5     0      1.097    1.093    0.004     0.005     4.766
 C7 #10     C8 #11         1    1     0      1.529    1.508    0.021     0.134     4.258
 C7 #10     H71 #28        1    5     0      1.096    1.093    0.003     0.003     4.766
 C7 #10     H72 #29        1    5     0      1.097    1.093    0.004     0.005     4.766
 C8 #11     C9 #12         1    1     0      1.537    1.508    0.029     0.237     4.258
 C8 #11     H81 #30        1    5     0      1.097    1.093    0.004     0.004     4.766
 C8 #11     H82 #31        1    5     0      1.096    1.093    0.003     0.003     4.766
 C9 #12     H91 #32        1    5     0      1.095    1.093    0.002     0.001     4.766
 C10 #13    H101 #33       1    5     0      1.090    1.093   -0.003     0.002     4.766
 C10 #13    H102 #34       1    5     0      1.094    1.093    0.001     0.000     4.766
 C10 #13    H103 #35       1    5     0      1.092    1.093   -0.001     0.000     4.766

      TOTAL BOND STRAIN ENERGY =    13.2708


 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   SI1 #1     C2     1   19    1    0     111.151    113.339     -2.188      0.066      0.616
 C1   SI1 #1     C3     1   19    1    0     110.349    113.339     -2.990      0.123      0.616
 C1   SI1 #1     C4     1   19    1    0     108.687    113.339     -4.652      0.302      0.616
 C2   SI1 #1     C3     1   19    1    0     110.252    113.339     -3.087      0.132      0.616
 C2   SI1 #1     C4     1   19    1    0     106.764    113.339     -6.575      0.611      0.616
 C3   SI1 #1     C4     1   19    1    0     109.550    113.339     -3.789      0.199      0.616
 C4   O1 #2      C10    1    6    1    0     117.723    106.926     10.797      2.829      1.197
 C9   O2 #3      H1     1    6   21    0     107.641    106.503      1.138      0.022      0.793
 SI1  C1 #4      H11   19    1    5    0     110.261    113.195     -2.934      0.087      0.450
 SI1  C1 #4      H12   19    1    5    0     110.833    113.195     -2.362      0.056      0.450
 SI1  C1 #4      H13   19    1    5    0     111.604    113.195     -1.591      0.025      0.450
 H11  C1 #4      H12    5    1    5    0     107.911    108.836     -0.925      0.010      0.516
 H11  C1 #4      H13    5    1    5    0     107.881    108.836     -0.955      0.010      0.516
 H12  C1 #4      H13    5    1    5    0     108.220    108.836     -0.616      0.004      0.516
 SI1  C2 #5      H21   19    1    5    0     110.925    113.195     -2.270      0.052      0.450
 SI1  C2 #5      H22   19    1    5    0     110.605    113.195     -2.590      0.067      0.450
 SI1  C2 #5      H23   19    1    5    0     110.493    113.195     -2.702      0.073      0.450
 H21  C2 #5      H22    5    1    5    0     108.294    108.836     -0.542      0.003      0.516
 H21  C2 #5      H23    5    1    5    0     108.180    108.836     -0.656      0.005      0.516
 H22  C2 #5      H23    5    1    5    0     108.253    108.836     -0.583      0.004      0.516
 SI1  C3 #6      H31   19    1    5    0     110.303    113.195     -2.892      0.084      0.450
 SI1  C3 #6      H32   19    1    5    0     111.162    113.195     -2.033      0.041      0.450
 SI1  C3 #6      H33   19    1    5    0     111.007    113.195     -2.188      0.048      0.450
 H31  C3 #6      H32    5    1    5    0     107.986    108.836     -0.850      0.008      0.516
 H31  C3 #6      H33    5    1    5    0     107.863    108.836     -0.973      0.011      0.516
 H32  C3 #6      H33    5    1    5    0     108.400    108.836     -0.436      0.002      0.516
 SI1  C4 #7      O1    19    1    6    0     111.818    117.214     -5.396      0.600      0.906
 SI1  C4 #7      C5    19    1    1    0     106.989    115.436     -8.447      1.251      0.755
 SI1  C4 #7      C9    19    1    1    0     110.788    115.436     -4.648      0.369      0.755
 O1   C4 #7      C5     6    1    1    0     104.666    108.133     -3.467      0.268      0.992
 O1   C4 #7      C9     6    1    1    0     113.176    108.133      5.043      0.534      0.992
 C5   C4 #7      C9     1    1    1    0     109.001    109.608     -0.607      0.007      0.851
 C4   C5 #8      C6     1    1    1    0     111.673    109.608      2.065      0.078      0.851
 C4   C5 #8      H51    1    1    5    0     111.107    110.549      0.558      0.004      0.636
 C4   C5 #8      H52    1    1    5    0     110.188    110.549     -0.361      0.002      0.636
 C6   C5 #8      H51    1    1    5    0     108.348    110.549     -2.201      0.069      0.636
 C6   C5 #8      H52    1    1    5    0     108.106    110.549     -2.443      0.085      0.636
 H51  C5 #8      H52    5    1    5    0     107.265    108.836     -1.571      0.028      0.516
 C5   C6 #9      C7     1    1    1    0     111.891    109.608      2.283      0.096      0.851
 C5   C6 #9      H61    1    1    5    0     109.419    110.549     -1.130      0.018      0.636
 C5   C6 #9      H62    1    1    5    0     109.835    110.549     -0.714      0.007      0.636
 C7   C6 #9      H61    1    1    5    0     109.474    110.549     -1.075      0.016      0.636
 C7   C6 #9      H62    1    1    5    0     109.463    110.549     -1.086      0.017      0.636
 H61  C6 #9      H62    5    1    5    0     106.616    108.836     -2.220      0.057      0.516
 C6   C7 #10     C8     1    1    1    0     112.057    109.608      2.449      0.110      0.851
 C6   C7 #10     H71    1    1    5    0     109.553    110.549     -0.996      0.014      0.636
 C6   C7 #10     H72    1    1    5    0     109.322    110.549     -1.227      0.021      0.636
 C8   C7 #10     H71    1    1    5    0     109.509    110.549     -1.040      0.015      0.636
 C8   C7 #10     H72    1    1    5    0     109.601    110.549     -0.948      0.013      0.636
 H71  C7 #10     H72    5    1    5    0     106.650    108.836     -2.186      0.055      0.516
 C7   C8 #11     C9     1    1    1    0     111.954    109.608      2.346      0.101      0.851
 C7   C8 #11     H81    1    1    5    0     108.375    110.549     -2.174      0.067      0.636
 C7   C8 #11     H82    1    1    5    0     109.266    110.549     -1.283      0.023      0.636
 C9   C8 #11     H81    1    1    5    0     109.820    110.549     -0.729      0.007      0.636
 C9   C8 #11     H82    1    1    5    0     110.218    110.549     -0.331      0.002      0.636
 H81  C8 #11     H82    5    1    5    0     107.067    108.836     -1.769      0.036      0.516
 O2   C9 #12     C4     6    1    1    0     110.988    108.133      2.855      0.174      0.992
 O2   C9 #12     C8     6    1    1    0     108.185    108.133      0.052      0.000      0.992
 O2   C9 #12     H91    6    1    5    0     106.912    108.577     -1.665      0.048      0.781
 C4   C9 #12     C8     1    1    1    0     110.854    109.608      1.246      0.029      0.851
 C4   C9 #12     H91    1    1    5    0     110.751    110.549      0.202      0.001      0.636
 C8   C9 #12     H91    1    1    5    0     109.025    110.549     -1.524      0.033      0.636
 O1   C10 #13    H101   6    1    5    0     111.738    108.577      3.161      0.167      0.781
 O1   C10 #13    H102   6    1    5    0     107.675    108.577     -0.902      0.014      0.781
 O1   C10 #13    H103   6    1    5    0     111.639    108.577      3.062      0.157      0.781
 H101 C10 #13    H102   5    1    5    0     107.607    108.836     -1.229      0.017      0.516
 H101 C10 #13    H103   5    1    5    0     110.453    108.836      1.617      0.029      0.516
 H102 C10 #13    H103   5    1    5    0     107.510    108.836     -1.326      0.020      0.516

     TOTAL ANGLE STRAIN ENERGY =     9.5306


 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   SI1 #1     C2     1   19    1    0     111.151     -2.188      0.045     -0.074      0.300
 C2   SI1 #1     C1     1   19    1    0     111.151     -2.188      0.048     -0.079      0.300
 C1   SI1 #1     C3     1   19    1    0     110.349     -2.990      0.045     -0.101      0.300
 C3   SI1 #1     C1     1   19    1    0     110.349     -2.990      0.045     -0.101      0.300
 C1   SI1 #1     C4     1   19    1    0     108.687     -4.652      0.045     -0.157      0.300
 C4   SI1 #1     C1     1   19    1    0     108.687     -4.652      0.267     -0.935      0.300
 C2   SI1 #1     C3     1   19    1    0     110.252     -3.087      0.048     -0.112      0.300
 C3   SI1 #1     C2     1   19    1    0     110.252     -3.087      0.045     -0.105      0.300
 C2   SI1 #1     C4     1   19    1    0     106.764     -6.575      0.048     -0.238      0.300
 C4   SI1 #1     C2     1   19    1    0     106.764     -6.575      0.267     -1.322      0.300
 C3   SI1 #1     C4     1   19    1    0     109.550     -3.789      0.045     -0.129      0.300
 C4   SI1 #1     C3     1   19    1    0     109.550     -3.789      0.267     -0.762      0.300
 C4   O1 #2      C10    1    6    1    0     117.723     10.797      0.037      0.310      0.309
 C10  O1 #2      C4     1    6    1    0     117.723     10.797      0.000      0.004      0.309
 C9   O2 #3      H1     1    6   21    0     107.641      1.138      0.013      0.009      0.256
 H1   O2 #3      C9    21    6    1    0     107.641      1.138      0.001      0.000      0.143
 SI1  C1 #4      H11   19    1    5    0     110.261     -2.934      0.045     -0.115      0.350
 H11  C1 #4      SI1    5    1   19    0     110.261     -2.934      0.001      0.000      0.050
 SI1  C1 #4      H12   19    1    5    0     110.833     -2.362      0.045     -0.093      0.350
 H12  C1 #4      SI1    5    1   19    0     110.833     -2.362      0.001      0.000      0.050
 SI1  C1 #4      H13   19    1    5    0     111.604     -1.591      0.045     -0.063      0.350
 H13  C1 #4      SI1    5    1   19    0     111.604     -1.591      0.000      0.000      0.050
 H11  C1 #4      H12    5    1    5    0     107.911     -0.925      0.001      0.000      0.115
 H12  C1 #4      H11    5    1    5    0     107.911     -0.925      0.001      0.000      0.115
 H11  C1 #4      H13    5    1    5    0     107.881     -0.955      0.001      0.000      0.115
 H13  C1 #4      H11    5    1    5    0     107.881     -0.955      0.000      0.000      0.115
 H12  C1 #4      H13    5    1    5    0     108.220     -0.616      0.001      0.000      0.115
 H13  C1 #4      H12    5    1    5    0     108.220     -0.616      0.000      0.000      0.115
 SI1  C2 #5      H21   19    1    5    0     110.925     -2.270      0.048     -0.096      0.350
 H21  C2 #5      SI1    5    1   19    0     110.925     -2.270      0.001      0.000      0.050
 SI1  C2 #5      H22   19    1    5    0     110.605     -2.590      0.048     -0.109      0.350
 H22  C2 #5      SI1    5    1   19    0     110.605     -2.590      0.001      0.000      0.050
 SI1  C2 #5      H23   19    1    5    0     110.493     -2.702      0.048     -0.114      0.350
 H23  C2 #5      SI1    5    1   19    0     110.493     -2.702      0.001      0.000      0.050
 H21  C2 #5      H22    5    1    5    0     108.294     -0.542      0.001      0.000      0.115
 H22  C2 #5      H21    5    1    5    0     108.294     -0.542      0.001      0.000      0.115
 H21  C2 #5      H23    5    1    5    0     108.180     -0.656      0.001      0.000      0.115
 H23  C2 #5      H21    5    1    5    0     108.180     -0.656      0.001      0.000      0.115
 H22  C2 #5      H23    5    1    5    0     108.253     -0.583      0.001      0.000      0.115
 H23  C2 #5      H22    5    1    5    0     108.253     -0.583      0.001      0.000      0.115
 SI1  C3 #6      H31   19    1    5    0     110.303     -2.892      0.045     -0.114      0.350
 H31  C3 #6      SI1    5    1   19    0     110.303     -2.892      0.001      0.000      0.050
 SI1  C3 #6      H32   19    1    5    0     111.162     -2.033      0.045     -0.080      0.350
 H32  C3 #6      SI1    5    1   19    0     111.162     -2.033      0.000      0.000      0.050
 SI1  C3 #6      H33   19    1    5    0     111.007     -2.188      0.045     -0.087      0.350
 H33  C3 #6      SI1    5    1   19    0     111.007     -2.188      0.001      0.000      0.050
 H31  C3 #6      H32    5    1    5    0     107.986     -0.850      0.001      0.000      0.115
 H32  C3 #6      H31    5    1    5    0     107.986     -0.850      0.000      0.000      0.115
 H31  C3 #6      H33    5    1    5    0     107.863     -0.973      0.001      0.000      0.115
 H33  C3 #6      H31    5    1    5    0     107.863     -0.973      0.001      0.000      0.115
 H32  C3 #6      H33    5    1    5    0     108.400     -0.436      0.000      0.000      0.115
 H33  C3 #6      H32    5    1    5    0     108.400     -0.436      0.001      0.000      0.115
 SI1  C4 #7      O1    19    1    6    0     111.818     -5.396      0.267     -1.808      0.500
 O1   C4 #7      SI1    6    1   19    0     111.818     -5.396      0.037     -0.151      0.300
 SI1  C4 #7      C5    19    1    1    0     106.989     -8.447      0.267     -2.831      0.500
 C5   C4 #7      SI1    1    1   19    0     106.989     -8.447      0.052     -0.331      0.300
 SI1  C4 #7      C9    19    1    1    0     110.788     -4.648      0.267     -1.558      0.500
 C9   C4 #7      SI1    1    1   19    0     110.788     -4.648      0.056     -0.195      0.300
 O1   C4 #7      C5     6    1    1    0     104.666     -3.467      0.037     -0.135      0.417
 C5   C4 #7      O1     1    1    6    0     104.666     -3.467      0.052     -0.078      0.173
 O1   C4 #7      C9     6    1    1    0     113.176      5.043      0.037      0.196      0.417
 C9   C4 #7      O1     1    1    6    0     113.176      5.043      0.056      0.122      0.173
 C5   C4 #7      C9     1    1    1    0     109.001     -0.607      0.052     -0.016      0.206
 C9   C4 #7      C5     1    1    1    0     109.001     -0.607      0.056     -0.017      0.206
 C4   C5 #8      C6     1    1    1    0     111.673      2.065      0.052      0.056      0.206
 C6   C5 #8      C4     1    1    1    0     111.673      2.065      0.024      0.026      0.206
 C4   C5 #8      H51    1    1    5    0     111.107      0.558      0.052      0.017      0.227
 H51  C5 #8      C4     5    1    1    0     111.107      0.558      0.003      0.000      0.070
 C4   C5 #8      H52    1    1    5    0     110.188     -0.361      0.052     -0.011      0.227
 H52  C5 #8      C4     5    1    1    0     110.188     -0.361      0.005      0.000      0.070
 C6   C5 #8      H51    1    1    5    0     108.348     -2.201      0.024     -0.030      0.227
 H51  C5 #8      C6     5    1    1    0     108.348     -2.201      0.003     -0.001      0.070
 C6   C5 #8      H52    1    1    5    0     108.106     -2.443      0.024     -0.034      0.227
 H52  C5 #8      C6     5    1    1    0     108.106     -2.443      0.005     -0.002      0.070
 H51  C5 #8      H52    5    1    5    0     107.265     -1.571      0.003     -0.002      0.115
 H52  C5 #8      H51    5    1    5    0     107.265     -1.571      0.005     -0.002      0.115
 C5   C6 #9      C7     1    1    1    0     111.891      2.283      0.024      0.028      0.206
 C7   C6 #9      C5     1    1    1    0     111.891      2.283      0.018      0.021      0.206
 C5   C6 #9      H61    1    1    5    0     109.419     -1.130      0.024     -0.015      0.227
 H61  C6 #9      C5     5    1    1    0     109.419     -1.130      0.003     -0.001      0.070
 C5   C6 #9      H62    1    1    5    0     109.835     -0.714      0.024     -0.010      0.227
 H62  C6 #9      C5     5    1    1    0     109.835     -0.714      0.004      0.000      0.070
 C7   C6 #9      H61    1    1    5    0     109.474     -1.075      0.018     -0.011      0.227
 H61  C6 #9      C7     5    1    1    0     109.474     -1.075      0.003     -0.001      0.070
 C7   C6 #9      H62    1    1    5    0     109.463     -1.086      0.018     -0.011      0.227
 H62  C6 #9      C7     5    1    1    0     109.463     -1.086      0.004     -0.001      0.070
 H61  C6 #9      H62    5    1    5    0     106.616     -2.220      0.003     -0.002      0.115
 H62  C6 #9      H61    5    1    5    0     106.616     -2.220      0.004     -0.002      0.115
 C6   C7 #10     C8     1    1    1    0     112.057      2.449      0.018      0.022      0.206
 C8   C7 #10     C6     1    1    1    0     112.057      2.449      0.021      0.027      0.206
 C6   C7 #10     H71    1    1    5    0     109.553     -0.996      0.018     -0.010      0.227
 H71  C7 #10     C6     5    1    1    0     109.553     -0.996      0.003     -0.001      0.070
 C6   C7 #10     H72    1    1    5    0     109.322     -1.227      0.018     -0.012      0.227
 H72  C7 #10     C6     5    1    1    0     109.322     -1.227      0.004     -0.001      0.070
 C8   C7 #10     H71    1    1    5    0     109.509     -1.040      0.021     -0.013      0.227
 H71  C7 #10     C8     5    1    1    0     109.509     -1.040      0.003     -0.001      0.070
 C8   C7 #10     H72    1    1    5    0     109.601     -0.948      0.021     -0.012      0.227
 H72  C7 #10     C8     5    1    1    0     109.601     -0.948      0.004     -0.001      0.070
 H71  C7 #10     H72    5    1    5    0     106.650     -2.186      0.003     -0.002      0.115
 H72  C7 #10     H71    5    1    5    0     106.650     -2.186      0.004     -0.002      0.115
 C7   C8 #11     C9     1    1    1    0     111.954      2.346      0.021      0.026      0.206
 C9   C8 #11     C7     1    1    1    0     111.954      2.346      0.029      0.035      0.206
 C7   C8 #11     H81    1    1    5    0     108.375     -2.174      0.021     -0.027      0.227
 H81  C8 #11     C7     5    1    1    0     108.375     -2.174      0.004     -0.001      0.070
 C7   C8 #11     H82    1    1    5    0     109.266     -1.283      0.021     -0.016      0.227
 H82  C8 #11     C7     5    1    1    0     109.266     -1.283      0.003     -0.001      0.070
 C9   C8 #11     H81    1    1    5    0     109.820     -0.729      0.029     -0.012      0.227
 H81  C8 #11     C9     5    1    1    0     109.820     -0.729      0.004      0.000      0.070
 C9   C8 #11     H82    1    1    5    0     110.218     -0.331      0.029     -0.005      0.227
 H82  C8 #11     C9     5    1    1    0     110.218     -0.331      0.003      0.000      0.070
 H81  C8 #11     H82    5    1    5    0     107.067     -1.769      0.004     -0.002      0.115
 H82  C8 #11     H81    5    1    5    0     107.067     -1.769      0.003     -0.001      0.115
 O2   C9 #12     C4     6    1    1    0     110.988      2.855      0.013      0.038      0.417
 C4   C9 #12     O2     1    1    6    0     110.988      2.855      0.056      0.069      0.173
 O2   C9 #12     C8     6    1    1    0     108.185      0.052      0.013      0.001      0.417
 C8   C9 #12     O2     1    1    6    0     108.185      0.052      0.029      0.001      0.173
 O2   C9 #12     H91    6    1    5    0     106.912     -1.665      0.013     -0.023      0.436
 H91  C9 #12     O2     5    1    6    0     106.912     -1.665      0.002      0.000      0.013
 C4   C9 #12     C8     1    1    1    0     110.854      1.246      0.056      0.036      0.206
 C8   C9 #12     C4     1    1    1    0     110.854      1.246      0.029      0.018      0.206
 C4   C9 #12     H91    1    1    5    0     110.751      0.202      0.056      0.006      0.227
 H91  C9 #12     C4     5    1    1    0     110.751      0.202      0.002      0.000      0.070
 C8   C9 #12     H91    1    1    5    0     109.025     -1.524      0.029     -0.025      0.227
 H91  C9 #12     C8     5    1    1    0     109.025     -1.524      0.002     -0.001      0.070
 O1   C10 #13    H101   6    1    5    0     111.738      3.161      0.000      0.001      0.436
 H101 C10 #13    O1     5    1    6    0     111.738      3.161     -0.003      0.000      0.013
 O1   C10 #13    H102   6    1    5    0     107.675     -0.902      0.000      0.000      0.436
 H102 C10 #13    O1     5    1    6    0     107.675     -0.902      0.001      0.000      0.013
 O1   C10 #13    H103   6    1    5    0     111.639      3.062      0.000      0.001      0.436
 H103 C10 #13    O1     5    1    6    0     111.639      3.062     -0.001      0.000      0.013
 H101 C10 #13    H102   5    1    5    0     107.607     -1.229     -0.003      0.001      0.115
 H102 C10 #13    H101   5    1    5    0     107.607     -1.229      0.001      0.000      0.115
 H101 C10 #13    H103   5    1    5    0     110.453      1.617     -0.003     -0.001      0.115
 H103 C10 #13    H101   5    1    5    0     110.453      1.617     -0.001      0.000      0.115
 H102 C10 #13    H103   5    1    5    0     107.510     -1.326      0.001      0.000      0.115
 H103 C10 #13    H102   5    1    5    0     107.510     -1.326     -0.001      0.000      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =   -11.3450


 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
 ------------------------------------------------------------------------------------------------------
 SI1  C4 #7      O1 #2      C10      19   1   6   1     0     -72.243     0.020   0.000   0.000   0.200
 SI1  C4 #7      C5 #8      C6       19   1   1   1     0     176.329     0.003   0.000   0.000   0.300
 SI1  C4 #7      C5 #8      H51      19   1   1   5     0      55.232     0.005   0.000   0.000   0.300
 SI1  C4 #7      C5 #8      H52      19   1   1   5     0     -63.511     0.003   0.000   0.000   0.300
 SI1  C4 #7      C9 #12     O2       19   1   1   6     0     -53.835     0.008   0.000   0.000   0.300
 SI1  C4 #7      C9 #12     C8       19   1   1   1     0    -174.090     0.007   0.000   0.000   0.300
 SI1  C4 #7      C9 #12     H91      19   1   1   5     0      64.754     0.005   0.000   0.000   0.300
 O1   C4 #7      SI1 #1     C1        6   1  19   1     0      87.464     0.065   0.000   0.000   0.150
 O1   C4 #7      SI1 #1     C2        6   1  19   1     0     -32.516     0.065   0.000   0.000   0.150
 O1   C4 #7      SI1 #1     C3        6   1  19   1     0    -151.895     0.068   0.000   0.000   0.150
 O1   C4 #7      C5 #8      C6        6   1   1   1     0     -64.876     0.958  -0.688   1.757   0.477
 O1   C4 #7      C5 #8      H51       6   1   1   5     0     174.026     0.017  -0.654   1.072   0.279
 O1   C4 #7      C5 #8      H52       6   1   1   5     0      55.284     0.215  -0.654   1.072   0.279
 O1   C4 #7      C9 #12     O2        6   1   1   6     0     179.655     0.000   0.408   1.397   0.961
 O1   C4 #7      C9 #12     C8        6   1   1   1     0      59.401     0.783  -0.688   1.757   0.477
 O1   C4 #7      C9 #12     H91       6   1   1   5     0     -61.756     0.351  -0.654   1.072   0.279
 O2   C9 #12     C4 #7      C5        6   1   1   1     0      63.634     0.918  -0.688   1.757   0.477
 O2   C9 #12     C8 #11     C7        6   1   1   1     0     -65.764     0.987  -0.688   1.757   0.477
 O2   C9 #12     C8 #11     H81       6   1   1   5     0      54.671     0.203  -0.654   1.072   0.279
 O2   C9 #12     C8 #11     H82       6   1   1   5     0     172.393     0.027  -0.654   1.072   0.279
 C1   SI1 #1     C2 #5      H21       1  19   1   5     0     -56.863     0.001   0.000   0.000   0.150
 C1   SI1 #1     C2 #5      H22       1  19   1   5     0    -177.046     0.001   0.000   0.000   0.150
 C1   SI1 #1     C2 #5      H23       1  19   1   5     0      63.104     0.001   0.000   0.000   0.150
 C1   SI1 #1     C3 #6      H31       1  19   1   5     0     -57.926     0.000   0.000   0.000   0.150
 C1   SI1 #1     C3 #6      H32       1  19   1   5     0      61.828     0.000   0.000   0.000   0.150
 C1   SI1 #1     C3 #6      H33       1  19   1   5     0    -177.426     0.001   0.000   0.000   0.150
 C1   SI1 #1     C4 #7      C5        1  19   1   1     0    -158.489     0.043   0.000   0.000   0.150
 C1   SI1 #1     C4 #7      C9        1  19   1   1     0     -39.795     0.038   0.000   0.000   0.150
 C2   SI1 #1     C1 #4      H11       1  19   1   5     0     -62.376     0.001   0.000   0.000   0.150
 C2   SI1 #1     C1 #4      H12       1  19   1   5     0     178.203     0.000   0.000   0.000   0.150
 C2   SI1 #1     C1 #4      H13       1  19   1   5     0      57.506     0.001   0.000   0.000   0.150
 C2   SI1 #1     C3 #6      H31       1  19   1   5     0      65.238     0.003   0.000   0.000   0.150
 C2   SI1 #1     C3 #6      H32       1  19   1   5     0    -175.009     0.003   0.000   0.000   0.150
 C2   SI1 #1     C3 #6      H33       1  19   1   5     0     -54.262     0.003   0.000   0.000   0.150
 C2   SI1 #1     C4 #7      C5        1  19   1   1     0      81.531     0.043   0.000   0.000   0.150
 C2   SI1 #1     C4 #7      C9        1  19   1   1     0    -159.775     0.038   0.000   0.000   0.150
 C3   SI1 #1     C1 #4      H11       1  19   1   5     0      60.263     0.000   0.000   0.000   0.150
 C3   SI1 #1     C1 #4      H12       1  19   1   5     0     -59.159     0.000   0.000   0.000   0.150
 C3   SI1 #1     C1 #4      H13       1  19   1   5     0    -179.856     0.000   0.000   0.000   0.150
 C3   SI1 #1     C2 #5      H21       1  19   1   5     0    -179.557     0.000   0.000   0.000   0.150
 C3   SI1 #1     C2 #5      H22       1  19   1   5     0      60.259     0.000   0.000   0.000   0.150
 C3   SI1 #1     C2 #5      H23       1  19   1   5     0     -59.591     0.000   0.000   0.000   0.150
 C3   SI1 #1     C4 #7      C5        1  19   1   1     0     -37.849     0.045   0.000   0.000   0.150
 C3   SI1 #1     C4 #7      C9        1  19   1   1     0      80.846     0.040   0.000   0.000   0.150
 C4   SI1 #1     C1 #4      H11       1  19   1   5     0    -179.591     0.000   0.000   0.000   0.150
 C4   SI1 #1     C1 #4      H12       1  19   1   5     0      60.988     0.000   0.000   0.000   0.150
 C4   SI1 #1     C1 #4      H13       1  19   1   5     0     -59.710     0.000   0.000   0.000   0.150
 C4   SI1 #1     C2 #5      H21       1  19   1   5     0      61.518     0.000   0.000   0.000   0.150
 C4   SI1 #1     C2 #5      H22       1  19   1   5     0     -58.665     0.000   0.000   0.000   0.150
 C4   SI1 #1     C2 #5      H23       1  19   1   5     0    -178.515     0.000   0.000   0.000   0.150
 C4   SI1 #1     C3 #6      H31       1  19   1   5     0    -177.551     0.001   0.000   0.000   0.150
 C4   SI1 #1     C3 #6      H32       1  19   1   5     0     -57.798     0.000   0.000   0.000   0.150
 C4   SI1 #1     C3 #6      H33       1  19   1   5     0      62.948     0.001   0.000   0.000   0.150
 C4   O1 #2      C10 #13    H101      1   6   1   5     0      60.645     0.668   0.571   0.319   0.570
 C4   O1 #2      C10 #13    H102      1   6   1   5     0     178.605     0.001   0.571   0.319   0.570
 C4   O1 #2      C10 #13    H103      1   6   1   5     0     -63.611     0.673   0.571   0.319   0.570
 C4   C5 #8      C6 #9      C7        1   1   1   1     0     -55.375     0.547   0.103   0.681   0.332
 C4   C5 #8      C6 #9      H61       1   1   1   5     0    -176.883     0.000   0.639  -0.630   0.264
 C4   C5 #8      C6 #9      H62       1   1   1   5     0      66.406    -0.074   0.639  -0.630   0.264
 C4   C9 #12     O2 #3      H1        1   1   6  21     0    -177.013     0.002   0.000   0.270   0.237
 C4   C9 #12     C8 #11     C7        1   1   1   1     0      56.144     0.553   0.103   0.681   0.332
 C4   C9 #12     C8 #11     H81       1   1   1   5     0     176.579     0.000   0.639  -0.630   0.264
 C4   C9 #12     C8 #11     H82       1   1   1   5     0     -65.698    -0.066   0.639  -0.630   0.264
 C5   C4 #7      O1 #2      C10       1   1   6   1     0     172.283     0.041  -0.681   0.755   0.755
 C5   C4 #7      C9 #12     C8        1   1   1   1     0     -56.620     0.557   0.103   0.681   0.332
 C5   C4 #7      C9 #12     H91       1   1   1   5     0    -177.776     0.000   0.639  -0.630   0.264
 C5   C6 #9      C7 #10     C8        1   1   1   1     0      53.410     0.531   0.103   0.681   0.332
 C5   C6 #9      C7 #10     H71       1   1   1   5     0     175.165     0.001   0.639  -0.630   0.264
 C5   C6 #9      C7 #10     H72       1   1   1   5     0     -68.300    -0.094   0.639  -0.630   0.264
 C6   C5 #8      C4 #7      C9        1   1   1   1     0      56.481     0.556   0.103   0.681   0.332
 C6   C7 #10     C8 #11     C9        1   1   1   1     0     -54.063     0.536   0.103   0.681   0.332
 C6   C7 #10     C8 #11     H81       1   1   1   5     0    -175.336     0.001   0.639  -0.630   0.264
 C6   C7 #10     C8 #11     H82       1   1   1   5     0      68.324    -0.094   0.639  -0.630   0.264
 C7   C6 #9      C5 #8      H51       1   1   1   5     0      67.313    -0.084   0.639  -0.630   0.264
 C7   C6 #9      C5 #8      H52       1   1   1   5     0    -176.749     0.000   0.639  -0.630   0.264
 C7   C8 #11     C9 #12     H91       1   1   1   5     0     178.313     0.000   0.639  -0.630   0.264
 C8   C7 #10     C6 #9      H61       1   1   1   5     0     174.887     0.001   0.639  -0.630   0.264
 C8   C7 #10     C6 #9      H62       1   1   1   5     0     -68.584    -0.097   0.639  -0.630   0.264
 C8   C9 #12     O2 #3      H1        1   1   6  21     0     -55.186     0.186   0.000   0.270   0.237
 C9   C4 #7      O1 #2      C10       1   1   6   1     0      53.719    -0.031  -0.681   0.755   0.755
 C9   C4 #7      C5 #8      H51       1   1   1   5     0     -64.616    -0.054   0.639  -0.630   0.264
 C9   C4 #7      C5 #8      H52       1   1   1   5     0     176.641     0.000   0.639  -0.630   0.264
 C9   C8 #11     C7 #10     H71       1   1   1   5     0    -175.843     0.001   0.639  -0.630   0.264
 C9   C8 #11     C7 #10     H72       1   1   1   5     0      67.488    -0.086   0.639  -0.630   0.264
 H1   O2 #3      C9 #12     H91      21   6   1   5     0      62.105     0.223   0.596  -0.276   0.346
 H51  C5 #8      C6 #9      H61       5   1   1   5     0     -54.196    -0.679   0.284  -1.386   0.314
 H51  C5 #8      C6 #9      H62       5   1   1   5     0    -170.906    -0.015   0.284  -1.386   0.314
 H52  C5 #8      C6 #9      H61       5   1   1   5     0      61.743    -0.865   0.284  -1.386   0.314
 H52  C5 #8      C6 #9      H62       5   1   1   5     0     -54.968    -0.700   0.284  -1.386   0.314
 H61  C6 #9      C7 #10     H71       5   1   1   5     0     -63.358    -0.899   0.284  -1.386   0.314
 H61  C6 #9      C7 #10     H72       5   1   1   5     0      53.176    -0.651   0.284  -1.386   0.314
 H62  C6 #9      C7 #10     H71       5   1   1   5     0      53.171    -0.651   0.284  -1.386   0.314
 H62  C6 #9      C7 #10     H72       5   1   1   5     0     169.705    -0.020   0.284  -1.386   0.314
 H71  C7 #10     C8 #11     H81       5   1   1   5     0      62.884    -0.890   0.284  -1.386   0.314
 H71  C7 #10     C8 #11     H82       5   1   1   5     0     -53.456    -0.659   0.284  -1.386   0.314
 H72  C7 #10     C8 #11     H81       5   1   1   5     0     -53.785    -0.668   0.284  -1.386   0.314
 H72  C7 #10     C8 #11     H82       5   1   1   5     0    -170.126    -0.018   0.284  -1.386   0.314
 H81  C8 #11     C9 #12     H91       5   1   1   5     0     -61.252    -0.855   0.284  -1.386   0.314
 H82  C8 #11     C9 #12     H91       5   1   1   5     0      56.471    -0.740   0.284  -1.386   0.314

   TOTAL TORSION STRAIN ENERGY =     1.0580


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

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    36.305    14.079    46.390   -32.311    19.980     2.246

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 O2 #3      SI1 #1      3.239    1.781    3.088   -1.307  -16.581  4.400  0.090 
 O2 #3      O1 #2       3.763   -0.069    0.037   -0.106   24.871  3.558  0.076 
 C1 #4      O1 #2       3.905   -0.065    0.043   -0.108    2.838  3.771  0.068 
 C1 #4      O2 #3       3.594   -0.061    0.125   -0.186    4.989  3.771  0.068 
 C2 #5      O1 #2       3.327    0.014    0.321   -0.307    3.325  3.771  0.068 
 C3 #6      O2 #3       3.410   -0.023    0.239   -0.262    5.254  3.771  0.068 
 C5 #8      O2 #3       2.981    0.492    1.116   -0.624    0.000  3.771  0.068 
 C5 #8      C1 #4       4.500   -0.045    0.012   -0.056    0.000  3.938  0.068 
 C5 #8      C2 #5       3.774   -0.063    0.116   -0.179    0.000  3.938  0.068 
 C5 #8      C3 #6       3.361    0.093    0.473   -0.380    0.000  3.938  0.068 
 C6 #9      SI1 #1      4.387   -0.105    0.144   -0.249    0.000  4.490  0.107 
 C6 #9      O1 #2       2.920    0.677    1.390   -0.712    0.000  3.771  0.068 
 C6 #9      O2 #3       3.547   -0.056    0.147   -0.203    0.000  3.771  0.068 
 C7 #10     SI1 #1      4.898   -0.086    0.035   -0.121    0.000  4.490  0.107 
 C7 #10     O1 #2       3.537   -0.054    0.152   -0.206    0.000  3.771  0.068 
 C7 #10     O2 #3       2.967    0.530    1.174   -0.643    0.000  3.771  0.068 
 C7 #10     C4 #7       2.990    0.895    1.702   -0.807    0.000  3.938  0.068 
 C8 #11     SI1 #1      4.433   -0.107    0.126   -0.232    0.000  4.490  0.107 
 C8 #11     O1 #2       3.016    0.405    0.985   -0.579    0.000  3.771  0.068 
 C8 #11     C5 #8       2.960    1.024    1.884   -0.860    0.000  3.938  0.068 
 C9 #12     C1 #4       3.447    0.029    0.352   -0.323   -1.605  3.938  0.068 
 C9 #12     C2 #5       4.528   -0.043    0.011   -0.054   -1.226  3.938  0.068 
 C9 #12     C3 #6       3.897   -0.068    0.077   -0.145   -1.422  3.938  0.068 
 C9 #12     C6 #9       2.972    0.973    1.812   -0.839    0.000  3.938  0.068 
 C10 #13    SI1 #1      3.500    0.967    2.042   -1.075    6.325  4.490  0.107 
 C10 #13    O2 #3       4.331   -0.044    0.011   -0.055  -14.433  3.771  0.068 
 C10 #13    C1 #4       3.772   -0.063    0.117   -0.180   -1.958  3.938  0.068 
 C10 #13    C2 #5       3.800   -0.065    0.106   -0.171   -1.944  3.938  0.068 
 C10 #13    C5 #8       3.729   -0.059    0.135   -0.193    0.000  3.938  0.068 
 C10 #13    C6 #9       4.179   -0.060    0.031   -0.092    0.000  3.938  0.068 
 C10 #13    C7 #10      4.473   -0.046    0.013   -0.059    0.000  3.938  0.068 
 C10 #13    C8 #11      3.525   -0.010    0.269   -0.279    0.000  3.938  0.068 
 C10 #13    C9 #12      2.993    0.881    1.682   -0.801    6.416  3.938  0.068 
 H1 #14     SI1 #1      4.128   -0.038    0.013   -0.052   10.237  3.725  0.051 
 H1 #14     C4 #7       3.304   -0.033    0.030   -0.062    5.925  3.276  0.033 
 H1 #14     C7 #10      3.211   -0.033    0.043   -0.075    0.000  3.276  0.033 
 H1 #14     C8 #11      2.512    0.381    0.751   -0.370    0.000  3.276  0.033 
 H11 #15    C2 #5       3.324   -0.018    0.076   -0.094    0.000  3.599  0.028 
 H11 #15    C3 #6       3.286   -0.014    0.088   -0.102    0.000  3.599  0.028 
 H12 #16    O2 #3       3.005   -0.012    0.125   -0.137    0.000  3.325  0.035 
 H12 #16    C3 #6       3.286   -0.014    0.088   -0.102    0.000  3.599  0.028 
 H12 #16    C4 #7       3.412   -0.024    0.055   -0.080    0.000  3.599  0.028 
 H12 #16    C9 #12      3.138    0.015    0.152   -0.137    0.000  3.599  0.028 
 H13 #17    C2 #5       3.304   -0.016    0.082   -0.098    0.000  3.599  0.028 
 H13 #17    C4 #7       3.411   -0.024    0.055   -0.080    0.000  3.599  0.028 
 H13 #17    C9 #12      3.621   -0.028    0.026   -0.054    0.000  3.599  0.028 
 H13 #17    C10 #13     3.182    0.004    0.129   -0.125    0.000  3.599  0.028 
 H21 #18    O1 #2       3.064   -0.022    0.098   -0.120    0.000  3.325  0.035 
 H21 #18    C1 #4       3.290   -0.014    0.087   -0.101    0.000  3.599  0.028 
 H21 #18    C4 #7       3.373   -0.022    0.064   -0.086    0.000  3.599  0.028 
 H21 #18    C10 #13     3.211   -0.002    0.116   -0.118    0.000  3.599  0.028 
 H21 #18    H13 #17     3.125   -0.020    0.011   -0.031    0.000  2.970  0.022 
 H22 #19    O1 #2       3.419   -0.034    0.025   -0.059    0.000  3.325  0.035 
 H22 #19    C3 #6       3.292   -0.015    0.086   -0.100    0.000  3.599  0.028 
 H22 #19    C4 #7       3.341   -0.020    0.071   -0.091    0.000  3.599  0.028 
 H22 #19    C5 #8       3.470   -0.027    0.045   -0.071    0.000  3.599  0.028 
 H23 #20    C1 #4       3.334   -0.019    0.073   -0.092    0.000  3.599  0.028 
 H23 #20    C3 #6       3.284   -0.014    0.088   -0.102    0.000  3.599  0.028 
 H31 #21    C1 #4       3.267   -0.011    0.094   -0.105    0.000  3.599  0.028 
 H31 #21    C2 #5       3.329   -0.019    0.075   -0.093    0.000  3.599  0.028 
 H31 #21    H11 #15     3.099   -0.020    0.012   -0.033    0.000  2.970  0.022 
 H32 #22    O2 #3       2.766    0.097    0.330   -0.233    0.000  3.325  0.035 
 H32 #22    C1 #4       3.313   -0.017    0.079   -0.096    0.000  3.599  0.028 
 H32 #22    C4 #7       3.410   -0.024    0.056   -0.080    0.000  3.599  0.028 
 H32 #22    C5 #8       3.508   -0.028    0.039   -0.066    0.000  3.599  0.028 
 H32 #22    C9 #12      3.620   -0.028    0.026   -0.054    0.000  3.599  0.028 
 H32 #22    H12 #16     3.148   -0.019    0.010   -0.029    0.000  2.970  0.022 
 H33 #23    C2 #5       3.249   -0.009    0.101   -0.109    0.000  3.599  0.028 
 H33 #23    C4 #7       3.453   -0.026    0.047   -0.074    0.000  3.599  0.028 
 H33 #23    C5 #8       3.082    0.034    0.188   -0.154    0.000  3.599  0.028 
 H33 #23    H22 #19     3.087   -0.020    0.013   -0.034    0.000  2.970  0.022 
 H51 #24    SI1 #1      3.053    0.983    1.584   -0.601    0.000  4.290  0.033 
 H51 #24    O1 #2       3.360   -0.035    0.031   -0.066    0.000  3.325  0.035 
 H51 #24    O2 #3       2.703    0.156    0.427   -0.271    0.000  3.325  0.035 
 H51 #24    C3 #6       2.823    0.230    0.502   -0.271    0.000  3.599  0.028 
 H51 #24    C7 #10      2.817    0.239    0.514   -0.275    0.000  3.599  0.028 
 H51 #24    C8 #11      3.375   -0.022    0.063   -0.085    0.000  3.599  0.028 
 H51 #24    C9 #12      2.830    0.222    0.489   -0.267    0.000  3.599  0.028 
 H51 #24    H32 #22     2.775   -0.016    0.051   -0.067    0.000  2.970  0.022 
 H51 #24    H33 #23     2.458    0.067    0.214   -0.148    0.000  2.970  0.022 
 H52 #25    SI1 #1      3.122    0.757    1.277   -0.521    0.000  4.290  0.033 
 H52 #25    O1 #2       2.591    0.320    0.676   -0.356    0.000  3.325  0.035 
 H52 #25    C2 #5       3.369   -0.022    0.064   -0.086    0.000  3.599  0.028 
 H52 #25    C3 #6       3.536   -0.028    0.035   -0.063    0.000  3.599  0.028 
 H52 #25    C7 #10      3.465   -0.027    0.045   -0.072    0.000  3.599  0.028 
 H52 #25    C9 #12      3.504   -0.027    0.039   -0.067    0.000  3.599  0.028 
 H52 #25    H22 #19     2.786   -0.017    0.048   -0.066    0.000  2.970  0.022 
 H52 #25    H33 #23     3.035   -0.021    0.016   -0.037    0.000  2.970  0.022 
 H61 #26    C4 #7       3.504   -0.027    0.039   -0.067    0.000  3.599  0.028 
 H61 #26    C8 #11      3.475   -0.027    0.044   -0.071    0.000  3.599  0.028 
 H61 #26    H51 #24     2.433    0.083    0.240   -0.158    0.000  2.970  0.022 
 H61 #26    H52 #25     2.478    0.055    0.195   -0.140    0.000  2.970  0.022 
 H62 #27    O1 #2       2.630    0.254    0.577   -0.323    0.000  3.325  0.035 
 H62 #27    C4 #7       2.850    0.198    0.454   -0.255    0.000  3.599  0.028 
 H62 #27    C8 #11      2.844    0.205    0.464   -0.259    0.000  3.599  0.028 
 H62 #27    C9 #12      3.416   -0.025    0.054   -0.079    0.000  3.599  0.028 
 H62 #27    C10 #13     3.804   -0.025    0.014   -0.039    0.000  3.599  0.028 
 H62 #27    H51 #24     3.054   -0.021    0.015   -0.036    0.000  2.970  0.022 
 H62 #27    H52 #25     2.441    0.077    0.231   -0.154    0.000  2.970  0.022 
 H71 #28    C5 #8       3.476   -0.027    0.044   -0.070    0.000  3.599  0.028 
 H71 #28    C9 #12      3.484   -0.027    0.042   -0.069    0.000  3.599  0.028 
 H71 #28    H61 #26     2.505    0.042    0.172   -0.130    0.000  2.970  0.022 
 H71 #28    H62 #27     2.440    0.078    0.232   -0.155    0.000  2.970  0.022 
 H72 #29    O2 #3       2.704    0.156    0.426   -0.270    0.000  3.325  0.035 
 H72 #29    C4 #7       3.439   -0.026    0.050   -0.076    0.000  3.599  0.028 
 H72 #29    C5 #8       2.838    0.212    0.474   -0.262    0.000  3.599  0.028 
 H72 #29    C9 #12      2.843    0.206    0.466   -0.259    0.000  3.599  0.028 
 H72 #29    H1 #14      2.852   -0.021    0.016   -0.037    0.000  2.792  0.021 
 H72 #29    H51 #24     2.681   -0.007    0.077   -0.084    0.000  2.970  0.022 
 H72 #29    H61 #26     2.437    0.080    0.236   -0.156    0.000  2.970  0.022 
 H72 #29    H62 #27     3.054   -0.021    0.015   -0.036    0.000  2.970  0.022 
 H81 #30    O2 #3       2.615    0.279    0.614   -0.336    0.000  3.325  0.035 
 H81 #30    C4 #7       3.505   -0.027    0.039   -0.067    0.000  3.599  0.028 
 H81 #30    C6 #9       3.465   -0.027    0.045   -0.072    0.000  3.599  0.028 
 H81 #30    H1 #14      2.290    0.079    0.232   -0.153    0.000  2.792  0.021 
 H81 #30    H71 #28     2.489    0.050    0.186   -0.136    0.000  2.970  0.022 
 H81 #30    H72 #29     2.431    0.084    0.242   -0.158    0.000  2.970  0.022 
 H82 #31    O1 #2       2.739    0.120    0.369   -0.249    0.000  3.325  0.035 
 H82 #31    O2 #3       3.355   -0.035    0.031   -0.067    0.000  3.325  0.035 
 H82 #31    C4 #7       2.840    0.209    0.470   -0.261    0.000  3.599  0.028 
 H82 #31    C5 #8       3.397   -0.024    0.058   -0.082    0.000  3.599  0.028 
 H82 #31    C6 #9       2.839    0.211    0.472   -0.262    0.000  3.599  0.028 
 H82 #31    C10 #13     3.009    0.068    0.248   -0.180    0.000  3.599  0.028 
 H82 #31    H62 #27     2.712   -0.011    0.067   -0.078    0.000  2.970  0.022 
 H82 #31    H71 #28     2.441    0.077    0.231   -0.154    0.000  2.970  0.022 
 H82 #31    H72 #29     3.057   -0.021    0.015   -0.036    0.000  2.970  0.022 
 H91 #32    SI1 #1      3.232    0.489    0.907   -0.417    0.000  4.290  0.033 
 H91 #32    O1 #2       2.813    0.063    0.272   -0.209    0.000  3.325  0.035 
 H91 #32    C1 #4       3.052    0.047    0.211   -0.164    0.000  3.599  0.028 
 H91 #32    C5 #8       3.506   -0.027    0.039   -0.067    0.000  3.599  0.028 
 H91 #32    C7 #10      3.478   -0.027    0.043   -0.070    0.000  3.599  0.028 
 H91 #32    C10 #13     2.738    0.361    0.691   -0.330    0.000  3.599  0.028 
 H91 #32    H1 #14      2.286    0.081    0.236   -0.155    0.000  2.792  0.021 
 H91 #32    H12 #16     2.665   -0.004    0.083   -0.087    0.000  2.970  0.022 
 H91 #32    H13 #17     2.998   -0.021    0.019   -0.041    0.000  2.970  0.022 
 H91 #32    H81 #30     2.498    0.045    0.178   -0.133    0.000  2.970  0.022 
 H91 #32    H82 #31     2.473    0.058    0.200   -0.142    0.000  2.970  0.022 
 H101 #33   SI1 #1      3.080    0.887    1.455   -0.567    0.000  4.290  0.033 
 H101 #33   C1 #4       3.027    0.059    0.232   -0.173    0.000  3.599  0.028 
 H101 #33   C2 #5       3.267   -0.011    0.094   -0.105    0.000  3.599  0.028 
 H101 #33   C4 #7       2.766    0.312    0.621   -0.309    0.000  3.599  0.028 
 H101 #33   C9 #12      3.361   -0.021    0.066   -0.088    0.000  3.599  0.028 
 H101 #33   H13 #17     2.290    0.230    0.462   -0.233    0.000  2.970  0.022 
 H101 #33   H21 #18     2.594    0.011    0.115   -0.104    0.000  2.970  0.022 
 H101 #33   H91 #32     2.929   -0.021    0.026   -0.047    0.000  2.970  0.022 
 H102 #34   SI1 #1      4.397   -0.032    0.024   -0.057    0.000  4.290  0.033 
 H102 #34   C4 #7       3.365   -0.022    0.065   -0.087    0.000  3.599  0.028 
 H103 #35   SI1 #1      4.042   -0.028    0.071   -0.098    0.000  4.290  0.033 
 H103 #35   C4 #7       2.787    0.280    0.575   -0.295    0.000  3.599  0.028 
 H103 #35   C8 #11      3.020    0.063    0.238   -0.176    0.000  3.599  0.028 
 H103 #35   C9 #12      2.711    0.414    0.766   -0.352    0.000  3.599  0.028 
 H103 #35   H82 #31     2.414    0.096    0.262   -0.166    0.000  2.970  0.022 
 H103 #35   H91 #32     2.232    0.326    0.600   -0.274    0.000  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


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

 New Subject Molecule:
                                                                       9832115511

 
 
 New Structure Name/Conformational Index: CUDPAS

 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>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 N1 #1        38    C2 #2        37    C3 #3        37    C4 #4        37
 C5 #5        37    C6 #6        37    O7 #7         6    C8 #8         3
 N9 #9         9    O10 #10      35    N11 #11      45    O12 #12      32
 O13 #13      32    H1 #14        5    H2 #15        5    H3 #16        5
 H4 #17       29
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 N1 #1       NPYD   C2 #2       CB     C3 #3       CB     C4 #4       CB  
 C5 #5       CB     C6 #6       CB     O7 #7       OC=C   C8 #8       C=N 
 N9 #9       N=C    O10 #10     OM2    N11 #11     NO2    O12 #12     O2N 
 O13 #13     O2N    H1 #14      HC     H2 #15      HC     H3 #16      HC  
 H4 #17      HOCC
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 N1 #1     -0.620    C2 #2      0.160    C3 #3     -0.150    C4 #4      0.086
 C5 #5      0.083    C6 #6      0.160    O7 #7     -0.532    C8 #8      0.529
 N9 #9     -0.800    O10 #10   -0.650    N11 #11    0.875    O12 #12   -0.520
 O13 #13   -0.520    H1 #14     0.150    H2 #15     0.150    H3 #16     0.150
 H4 #17     0.450
 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    O7 #7      0.000    C8 #8      0.000
 N9 #9      0.000    O10 #10   -1.000    N11 #11    0.000    O12 #12    0.000
 O13 #13    0.000    H1 #14     0.000    H2 #15     0.000    H3 #16     0.000
 H4 #17     0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)    122.63660
 
 Bond Stretching          1.40915
 Angle Bending           11.65619
 Out-of-Plane Bending     0.38134
 Stretch-Bend             1.11022
 Bond Torsion
     Rotatable Bonds     13.79961
     Ring Bonds           0.15462
     Total Torsion       13.95423
 Nonbonded
     vdW Repulsion       44.89745
     vdW Attraction     -21.82383
     Net vdW             23.07362
 Electrostatic           71.05184
 
     RMS gradient =  1.59E-02 Kcal/A
 OPTIMOL>  # anal
 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         38   37     0      1.351    1.333    0.018     0.126     5.737
 N1 #1      C6 #6         38   37     0      1.355    1.333    0.022     0.195     5.737
 C2 #2      C3 #3         37   37     0      1.382    1.374    0.008     0.027     5.573
 C2 #2      H1 #14        37    5     0      1.086    1.084    0.002     0.001     5.306
 C3 #3      C4 #4         37   37     0      1.398    1.374    0.024     0.222     5.573
 C3 #3      H2 #15        37    5     0      1.086    1.084    0.002     0.002     5.306
 C4 #4      C5 #5         37   37     0      1.394    1.374    0.020     0.154     5.573
 C4 #4      C8 #8         37    3     1      1.468    1.457    0.011     0.041     4.488
 C5 #5      C6 #6         37   37     0      1.388    1.374    0.014     0.079     5.573
 C5 #5      O7 #7         37    6     0      1.366    1.376   -0.010     0.045     5.614
 C6 #6      H3 #16        37    5     0      1.086    1.084    0.002     0.002     5.306
 O7 #7      H4 #17         6   29     0      0.979    0.973    0.006     0.021     7.839
 C8 #8      N9 #9          3    9     0      1.301    1.290    0.011     0.079    10.077
 C8 #8      N11 #11        3   45     0      1.467    1.440    0.027     0.222     4.531
 N9 #9      O10 #10        9   35     0      1.370    1.366    0.004     0.005     5.095
 N11 #11    O12 #12       45   32     0      1.243    1.233    0.010     0.067     9.420
 N11 #11    O13 #13       45   32     0      1.246    1.233    0.013     0.120     9.420

      TOTAL BOND STRAIN ENERGY =     1.4092


 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      C6    37   38   37    0     116.283    115.406      0.877      0.018      1.085
 N1   C2 #2      C3    38   37   37    0     123.766    126.139     -2.373      0.075      0.596
 N1   C2 #2      H1    38   37    5    0     115.521    115.588     -0.067      0.000      0.693
 C3   C2 #2      H1    37   37    5    0     120.714    120.571      0.143      0.000      0.563
 C2   C3 #3      C4    37   37   37    0     118.508    119.977     -1.469      0.032      0.669
 C2   C3 #3      H2    37   37    5    0     120.882    120.571      0.311      0.001      0.563
 C4   C3 #3      H2    37   37    5    0     120.603    120.571      0.032      0.000      0.563
 C3   C4 #4      C5    37   37   37    0     119.397    119.977     -0.580      0.005      0.669
 C3   C4 #4      C8    37   37    3    1     117.750    114.475      3.275      0.183      0.798
 C5   C4 #4      C8    37   37    3    1     122.828    114.475      8.353      1.149      0.798
 C4   C5 #5      C6    37   37   37    0     117.439    119.977     -2.538      0.096      0.669
 C4   C5 #5      O7    37   37    6    0     125.597    116.495      9.102      1.646      0.968
 C6   C5 #5      O7    37   37    6    0     116.956    116.495      0.461      0.004      0.968
 N1   C6 #6      C5    38   37   37    0     124.578    126.139     -1.561      0.032      0.596
 N1   C6 #6      H3    38   37    5    0     115.046    115.588     -0.542      0.004      0.693
 C5   C6 #6      H3    37   37    5    0     120.375    120.571     -0.196      0.000      0.563
 C5   O7 #7      H4    37    6   29    0     110.922    105.409      5.513      0.465      0.726
 C4   C8 #8      N9    37    3    9    1     133.437    119.569     13.868      3.797      0.997
 C4   C8 #8      N11   37    3   45    1     116.643    110.268      6.375      0.953      1.120
 N9   C8 #8      N11    9    3   45    0     109.919    102.140      7.779      1.878      1.497
 C8   N9 #9      O10    3    9   35    0     115.636    109.907      5.729      1.044      1.511
 C8   N11 #11    O12    3   45   32    0     117.424    115.589      1.835      0.098      1.343
 C8   N11 #11    O13    3   45   32    0     116.345    115.589      0.756      0.017      1.343
 O12  N11 #11    O13   32   45   32    0     125.849    128.036     -2.187      0.156      1.467

     TOTAL ANGLE STRAIN ENERGY =    11.6562


 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      C6    37   38   37    0     116.283      0.877      0.018     -0.013     -0.342
 C6   N1 #1      C2    37   38   37    0     116.283      0.877      0.022     -0.017     -0.342
 N1   C2 #2      C3    38   37   37    0     123.766     -2.373      0.018      0.049     -0.466
 C3   C2 #2      N1    37   37   38    0     123.766     -2.373      0.008      0.021     -0.424
 N1   C2 #2      H1    38   37    5    0     115.521     -0.067      0.018     -0.001      0.389
 H1   C2 #2      N1     5   37   38    0     115.521     -0.067      0.002      0.000      0.267
 C3   C2 #2      H1    37   37    5    0     120.714      0.143      0.008      0.001      0.250
 H1   C2 #2      C3     5   37   37    0     120.714      0.143      0.002      0.000      0.279
 C2   C3 #3      C4    37   37   37    0     118.508     -1.469      0.008      0.013     -0.411
 C4   C3 #3      C2    37   37   37    0     118.508     -1.469      0.024      0.037     -0.411
 C2   C3 #3      H2    37   37    5    0     120.882      0.311      0.008      0.002      0.250
 H2   C3 #3      C2     5   37   37    0     120.882      0.311      0.002      0.001      0.279
 C4   C3 #3      H2    37   37    5    0     120.603      0.032      0.024      0.000      0.250
 H2   C3 #3      C4     5   37   37    0     120.603      0.032      0.002      0.000      0.279
 C3   C4 #4      C5    37   37   37    0     119.397     -0.580      0.024      0.014     -0.411
 C5   C4 #4      C3    37   37   37    0     119.397     -0.580      0.020      0.012     -0.411
 C3   C4 #4      C8    37   37    3    1     117.750      3.275      0.024      0.043      0.217
 C8   C4 #4      C3     3   37   37    1     117.750      3.275      0.011      0.017      0.179
 C5   C4 #4      C8    37   37    3    1     122.828      8.353      0.020      0.091      0.217
 C8   C4 #4      C5     3   37   37    1     122.828      8.353      0.011      0.043      0.179
 C4   C5 #5      C6    37   37   37    0     117.439     -2.538      0.020      0.052     -0.411
 C6   C5 #5      C4    37   37   37    0     117.439     -2.538      0.014      0.037     -0.411
 C4   C5 #5      O7    37   37    6    0     125.597      9.102      0.020      0.155      0.339
 O7   C5 #5      C4     6   37   37    0     125.597      9.102     -0.010     -0.197      0.830
 C6   C5 #5      O7    37   37    6    0     116.956      0.461      0.014      0.006      0.339
 O7   C5 #5      C6     6   37   37    0     116.956      0.461     -0.010     -0.010      0.830
 N1   C6 #6      C5    38   37   37    0     124.578     -1.561      0.022      0.041     -0.466
 C5   C6 #6      N1    37   37   38    0     124.578     -1.561      0.014      0.024     -0.424
 N1   C6 #6      H3    38   37    5    0     115.046     -0.542      0.022     -0.012      0.389
 H3   C6 #6      N1     5   37   38    0     115.046     -0.542      0.002     -0.001      0.267
 C5   C6 #6      H3    37   37    5    0     120.375     -0.196      0.014     -0.002      0.250
 H3   C6 #6      C5     5   37   37    0     120.375     -0.196      0.002      0.000      0.279
 C5   O7 #7      H4    37    6   29    0     110.922      5.513     -0.010     -0.035      0.241
 H4   O7 #7      C5    29    6   37    0     110.922      5.513      0.006      0.011      0.130
 C4   C8 #8      N9    37    3    9    2     133.437     13.868      0.011      0.120      0.300
 N9   C8 #8      C4     9    3   37    2     133.437     13.868      0.011      0.110      0.300
 C4   C8 #8      N11   37    3   45    1     116.643      6.375      0.011      0.055      0.300
 N11  C8 #8      C4    45    3   37    1     116.643      6.375      0.027      0.129      0.300
 N9   C8 #8      N11    9    3   45    0     109.919      7.779      0.011      0.062      0.300
 N11  C8 #8      N9    45    3    9    0     109.919      7.779      0.027      0.157      0.300
 C8   N9 #9      O10    3    9   35    0     115.636      5.729      0.011      0.046      0.300
 O10  N9 #9      C8    35    9    3    0     115.636      5.729      0.004      0.015      0.300
 C8   N11 #11    O12    3   45   32    0     117.424      1.835      0.027      0.037      0.300
 O12  N11 #11    C8    32   45    3    0     117.424      1.835      0.010      0.014      0.300
 C8   N11 #11    O13    3   45   32    0     116.345      0.756      0.027      0.015      0.300
 O13  N11 #11    C8    32   45    3    0     116.345      0.756      0.013      0.008      0.300
 O12  N11 #11    O13   32   45   32    0     125.849     -2.187      0.010     -0.017      0.300
 O13  N11 #11    O12   32   45   32    0     125.849     -2.187      0.013     -0.022      0.300

     TOTAL STRETCH-BEND STRAIN ENERGY =     1.1102


 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   H1 #14        38 37 37  5        -0.090       0.000      0.046
 N1   C2   H1   C3 #3         38 37  5 37         0.083       0.000      0.046
 C3   C2   H1   N1 #1         37 37  5 38        -0.087       0.000      0.046
 C2   C3   C4   H2 #15        37 37 37  5         0.761       0.000      0.015
 C2   C3   H2   C4 #4         37 37  5 37        -0.779       0.000      0.015
 C4   C3   H2   C2 #2         37 37  5 37         0.777       0.000      0.015
 C3   C4   C5   C8 #8         37 37 37  3        -1.551       0.001      0.027
 C3   C4   C8   C5 #5         37 37  3 37         1.527       0.001      0.027
 C5   C4   C8   C3 #3         37 37  3 37        -1.608       0.002      0.027
 C4   C5   C6   O7 #7         37 37 37  6         0.826       0.001      0.048
 C4   C5   O7   C6 #6         37 37  6 37        -0.902       0.001      0.048
 C6   C5   O7   C4 #4         37 37  6 37         0.822       0.001      0.048
 N1   C6   C5   H3 #16        38 37 37  5        -0.381       0.000      0.046
 N1   C6   H3   C5 #5         38 37  5 37         0.346       0.000      0.046
 C5   C6   H3   N1 #1         37 37  5 38        -0.364       0.000      0.046
 C4   C8   N9   N11 #11       37  3  9 45         0.291       0.000      0.130
 C4   C8   N11  N9 #9         37  3 45  9        -0.236       0.000      0.130
 N9   C8   N11  C4 #4          9  3 45 37         0.225       0.000      0.130
 C8   N11  O12  O13 #13        3 45 32 32         5.973       0.117      0.150
 C8   N11  O13  O12 #12        3 45 32 32        -5.916       0.115      0.150
 O12  N11  O13  C8 #8         32 45 32  3         6.543       0.141      0.150

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.3813


 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       38  37  37  37     0      -0.811     0.001   0.000   7.000   0.000
 N1   C2 #2      C3 #3      H2       38  37  37   5     0    -179.924     0.000   0.000   7.000   0.000
 N1   C6 #6      C5 #5      C4       38  37  37  37     0      -0.502     0.001   0.000   7.000   0.000
 N1   C6 #6      C5 #5      O7       38  37  37   6     0     178.571     0.004   0.000   7.000   0.000
 C2   N1 #1      C6 #6      C5       37  38  37  37     0      -1.035     0.002   0.000   7.000   0.000
 C2   N1 #1      C6 #6      H3       37  38  37   5     0     178.545     0.005   0.000   7.000   0.000
 C2   C3 #3      C4 #4      C5       37  37  37  37     0      -0.829     0.001   0.000   7.000   0.000
 C2   C3 #3      C4 #4      C8       37  37  37   3     0     177.418     0.014   0.000   7.000   0.000
 C3   C2 #2      N1 #1      C6       37  37  38  37     0       1.707     0.006   0.000   7.000   0.000
 C3   C4 #4      C5 #5      C6       37  37  37  37     0       1.428     0.004   0.000   7.000   0.000
 C3   C4 #4      C5 #5      O7       37  37  37   6     0    -177.556     0.013   0.000   7.000   0.000
 C3   C4 #4      C8 #8      N9       37  37   3   9     1      53.791     1.628   0.000   2.500   0.000
 C3   C4 #4      C8 #8      N11      37  37   3  45     1    -125.883     1.641   0.000   2.500   0.000
 C4   C3 #3      C2 #2      H1       37  37  37   5     0     179.293     0.001   0.000   7.000   0.000
 C4   C5 #5      C6 #6      H3       37  37  37   5     0     179.940     0.000   0.000   7.000   0.000
 C4   C5 #5      O7 #7      H4       37  37   6  29     0       9.750     0.080   0.000   2.801   0.000
 C4   C8 #8      N9 #9      O10      37   3   9  35     0       3.154     0.048   0.000  16.000   0.000
 C4   C8 #8      N11 #11    O12      37   3  45  32     2      83.023     1.773   0.000   1.800   0.000
 C4   C8 #8      N11 #11    O13      37   3  45  32     2     -90.309     1.800   0.000   1.800   0.000
 C5   C4 #4      C3 #3      H2       37  37  37   5     0     178.287     0.006   0.000   7.000   0.000
 C5   C4 #4      C8 #8      N9       37  37   3   9     1    -128.026     1.551   0.000   2.500   0.000
 C5   C4 #4      C8 #8      N11      37  37   3  45     1      52.300     1.565   0.000   2.500   0.000
 C6   N1 #1      C2 #2      H1       37  38  37   5     0    -178.393     0.006   0.000   7.000   0.000
 C6   C5 #5      C4 #4      C8       37  37  37   3     0    -176.726     0.023   0.000   7.000   0.000
 C6   C5 #5      O7 #7      H4       37  37   6  29     0    -169.239     0.098   0.000   2.801   0.000
 O7   C5 #5      C4 #4      C8        6  37  37   3     0       4.290     0.039   0.000   7.000   0.000
 O7   C5 #5      C6 #6      H3        6  37  37   5     0      -0.987     0.002   0.000   7.000   0.000
 C8   C4 #4      C3 #3      H2        3  37  37   5     0      -3.466     0.026   0.000   7.000   0.000
 N9   C8 #8      N11 #11    O12       9   3  45  32     0     -96.726     1.775   0.000   1.800   0.000
 N9   C8 #8      N11 #11    O13       9   3  45  32     0      89.942     1.800   0.000   1.800   0.000
 O10  N9 #9      C8 #8      N11      35   9   3  45     0    -177.155     0.039   0.000  16.000   0.000
 H1   C2 #2      C3 #3      H2        5  37  37   5     0       0.180     0.000   0.000   7.000   0.000

   TOTAL TORSION STRAIN ENERGY =    13.9542


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

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
   107.925    23.074    44.897   -21.824    71.052    13.800

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C4 #4      N1 #1       2.802    2.261    3.552   -1.291   -4.666  3.995  0.065 
 C5 #5      C2 #2       2.742    4.745    6.834   -2.089    1.177  4.193  0.068 
 C6 #6      C3 #3       2.720    5.112    7.310   -2.198   -2.158  4.193  0.068 
 O7 #7      N1 #1       3.626   -0.073    0.080   -0.153   22.366  3.652  0.073 
 O7 #7      C2 #2       4.102   -0.059    0.037   -0.096   -6.814  3.936  0.063 
 O7 #7      C3 #3       3.699   -0.051    0.137   -0.188    5.306  3.936  0.063 
 C8 #8      N1 #1       4.269   -0.053    0.019   -0.072  -25.210  3.869  0.068 
 C8 #8      C2 #2       3.719   -0.028    0.223   -0.251    5.590  4.095  0.067 
 C8 #8      C6 #6       3.753   -0.037    0.200   -0.236    5.541  4.095  0.067 
 C8 #8      O7 #7       2.989    0.526    1.163   -0.636  -23.078  3.799  0.067 
 N9 #9      C2 #2       4.524   -0.047    0.014   -0.061   -9.292  4.015  0.066 
 N9 #9      C3 #3       3.182    0.463    1.063   -0.600    9.247  4.015  0.066 
 N9 #9      C5 #5       3.654   -0.030    0.216   -0.245   -4.438  4.015  0.066 
 N9 #9      O7 #7       4.053   -0.057    0.021   -0.077   34.481  3.682  0.073 
 O10 #10    C2 #2       4.339   -0.070    0.055   -0.125   -7.868  4.251  0.072 
 O10 #10    C3 #3       3.121    1.462    2.520   -1.057   10.210  4.251  0.072 
 O10 #10    C4 #4       2.908    3.224    4.882   -1.658   -4.717  4.251  0.072 
 O10 #10    C5 #5       4.039   -0.063    0.137   -0.200   -4.354  4.251  0.072 
 N11 #11    C2 #2       4.733   -0.044    0.011   -0.055    9.719  4.115  0.069 
 N11 #11    C3 #3       3.587    0.039    0.378   -0.339   -8.989  4.115  0.069 
 N11 #11    C5 #5       3.085    1.083    1.977   -0.894    5.734  4.115  0.069 
 N11 #11    C6 #6       4.377   -0.061    0.031   -0.092   10.501  4.115  0.069 
 N11 #11    O7 #7       3.101    0.326    0.865   -0.539  -49.109  3.827  0.069 
 N11 #11    O10 #10     3.543    0.121    0.546   -0.425  -39.423  4.178  0.073 
 O12 #12    C3 #3       3.912   -0.064    0.074   -0.138    6.538  3.955  0.064 
 O12 #12    C4 #4       3.141    0.433    1.007   -0.574   -3.498  3.955  0.064 
 O12 #12    C5 #5       3.816   -0.061    0.101   -0.163   -3.685  3.955  0.064 
 O12 #12    O7 #7       4.002   -0.056    0.018   -0.075   22.691  3.590  0.076 
 O12 #12    N9 #9       3.032    0.293    0.837   -0.543   33.620  3.709  0.073 
 O12 #12    O10 #10     4.281   -0.059    0.030   -0.089   25.914  4.030  0.066 
 O13 #13    C3 #3       4.480   -0.044    0.013   -0.057    5.718  3.955  0.064 
 O13 #13    C4 #4       3.188    0.336    0.858   -0.522   -3.448  3.955  0.064 
 O13 #13    C5 #5       3.324    0.138    0.537   -0.399   -4.223  3.955  0.064 
 O13 #13    O7 #7       2.799    0.685    1.449   -0.764   32.271  3.590  0.076 
 O13 #13    N9 #9       2.968    0.435    1.058   -0.624   34.334  3.709  0.073 
 O13 #13    O10 #10     4.194   -0.063    0.040   -0.102   26.449  4.030  0.066 
 H1 #14     C4 #4       3.385   -0.002    0.101   -0.103    0.938  3.793  0.025 
 H1 #14     C5 #5       3.827   -0.024    0.022   -0.046    1.060  3.793  0.025 
 H1 #14     C6 #6       3.266    0.025    0.155   -0.130    1.803  3.793  0.025 
 H2 #15     N1 #1       3.386   -0.032    0.041   -0.072   -6.741  3.450  0.032 
 H2 #15     C5 #5       3.401   -0.004    0.096   -0.100    0.893  3.793  0.025 
 H2 #15     C6 #6       3.806   -0.025    0.023   -0.048    2.067  3.793  0.025 
 H2 #15     C8 #8       2.661    0.578    0.989   -0.412    7.287  3.633  0.027 
 H2 #15     N9 #9       3.008    0.030    0.193   -0.164  -13.031  3.489  0.031 
 H2 #15     O10 #10     2.794    0.637    1.050   -0.413  -11.386  3.879  0.025 
 H2 #15     N11 #11     3.836   -0.026    0.016   -0.041   11.216  3.667  0.028 
 H2 #15     H1 #14      2.495    0.047    0.181   -0.134    2.202  2.970  0.022 
 H3 #16     C2 #2       3.262    0.026    0.157   -0.131    1.805  3.793  0.025 
 H3 #16     C3 #3       3.805   -0.025    0.024   -0.048   -1.938  3.793  0.025 
 H3 #16     C4 #4       3.374    0.000    0.105   -0.105    0.941  3.793  0.025 
 H3 #16     O7 #7       2.572    0.358    0.731   -0.373   -7.587  3.325  0.035 
 H4 #17     C4 #4       2.542    0.514    0.928   -0.414    3.727  3.403  0.031 
 H4 #17     C6 #6       3.176   -0.024    0.075   -0.098    5.558  3.403  0.031 
 H4 #17     C8 #8       2.562    0.312    0.650   -0.337   30.249  3.299  0.033 
 H4 #17     N11 #11     2.541    0.400    0.781   -0.382   50.460  3.321  0.034 
 H4 #17     O13 #13     2.025    0.084    0.229   -0.144  -37.440  2.494  0.019 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


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

 New Subject Molecule:
                                                                       9832115511

 
 
 New Structure Name/Conformational Index: CUDPOG

 RING  1 HAS   1 SUBRINGS
      PI PAIR ON SP2-N           2
 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>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 S1 #1        16    N1 #2        10    N3 #3         9    N4 #4         9
 C2 #5         3    C5 #6         1    C6 #7         1    C7 #8         1
 C8 #9        37    C9 #10       37    C10 #11      37    C11 #12      37
 C12 #13      37    C13 #14      37    H9 #15        5    H10 #16       5
 H11 #17       5    H12 #18       5    H13 #19       5    H61 #20       5
 H62 #21       5    H63 #22       5    H71 #23       5    H72 #24       5
 H73 #25       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 S1 #1       S=C    N1 #2       NC=S   N3 #3       N=N    N4 #4       N=N 
 C2 #5       C=SN   C5 #6       CR     C6 #7       CR     C7 #8       CR  
 C8 #9       CB     C9 #10      CB     C10 #11     CB     C11 #12     CB  
 C12 #13     CB     C13 #14     CB     H9 #15      HC     H10 #16     HC  
 H11 #17     HC     H12 #18     HC     H13 #19     HC     H61 #20     HC  
 H62 #21     HC     H63 #22     HC     H71 #23     HC     H72 #24     HC  
 H73 #25     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 S1 #1     -0.380    N1 #2     -0.477    N3 #3     -0.211    N4 #4     -0.246
 C2 #5      0.651    C5 #6      0.546    C6 #7      0.000    C7 #8      0.000
 C8 #9      0.117    C9 #10    -0.150    C10 #11   -0.150    C11 #12   -0.150
 C12 #13   -0.150    C13 #14   -0.150    H9 #15     0.150    H10 #16    0.150
 H11 #17    0.150    H12 #18    0.150    H13 #19    0.150    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>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 S1 #1      0.000    N1 #2      0.000    N3 #3      0.000    N4 #4      0.000
 C2 #5      0.000    C5 #6      0.000    C6 #7      0.000    C7 #8      0.000
 C8 #9      0.000    C9 #10     0.000    C10 #11    0.000    C11 #12    0.000
 C12 #13    0.000    C13 #14    0.000    H9 #15     0.000    H10 #16    0.000
 H11 #17    0.000    H12 #18    0.000    H13 #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>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     39.36271
 
 Bond Stretching          2.93782
 Angle Bending           15.53608
 Out-of-Plane Bending     0.09216
 Stretch-Bend             0.28767
 Bond Torsion
     Rotatable Bonds      5.69418
     Ring Bonds           4.25249
     Total Torsion        9.94667
 Nonbonded
     vdW Repulsion       57.97450
     vdW Attraction     -31.04074
     Net vdW             26.93376
 Electrostatic          -16.37144
 
     RMS gradient =  1.99E-02 Kcal/A
 OPTIMOL>  # anal
 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      C2 #5         16    3     0      1.681    1.665    0.016     0.083     4.735
 N1 #2      C2 #5         10    3     0      1.396    1.369    0.027     0.295     5.829
 N1 #2      C5 #6         10    1     0      1.440    1.436    0.004     0.006     4.664
 N1 #2      C8 #9         10   37     0      1.426    1.395    0.031     0.348     5.482
 N3 #3      N4 #4          9    9     0      1.255    1.243    0.012     0.073     7.256
 N3 #3      C2 #5          9    3     1      1.383    1.364    0.019     0.151     6.273
 N4 #4      C5 #6          9    1     0      1.484    1.458    0.026     0.217     4.763
 C5 #6      C6 #7          1    1     0      1.532    1.508    0.024     0.164     4.258
 C5 #6      C7 #8          1    1     0      1.537    1.508    0.029     0.239     4.258
 C6 #7      H71 #23        1    5     0      1.096    1.093    0.003     0.004     4.766
 C6 #7      H72 #24        1    5     0      1.096    1.093    0.003     0.004     4.766
 C6 #7      H73 #25        1    5     0      1.093    1.093    0.000     0.000     4.766
 C7 #8      H61 #20        1    5     0      1.097    1.093    0.004     0.005     4.766
 C7 #8      H62 #21        1    5     0      1.096    1.093    0.003     0.004     4.766
 C7 #8      H63 #22        1    5     0      1.091    1.093   -0.002     0.001     4.766
 C8 #9      C9 #10        37   37     0      1.403    1.374    0.029     0.317     5.573
 C8 #9      C13 #14       37   37     0      1.402    1.374    0.028     0.297     5.573
 C9 #10     C10 #11       37   37     0      1.401    1.374    0.027     0.270     5.573
 C9 #10     H9 #15        37    5     0      1.085    1.084    0.001     0.001     5.306
 C10 #11    C11 #12       37   37     0      1.388    1.374    0.014     0.079     5.573
 C10 #11    H10 #16       37    5     0      1.087    1.084    0.003     0.004     5.306
 C11 #12    C12 #13       37   37     0      1.389    1.374    0.015     0.083     5.573
 C11 #12    H11 #17       37    5     0      1.087    1.084    0.003     0.003     5.306
 C12 #13    C13 #14       37   37     0      1.401    1.374    0.027     0.282     5.573
 C12 #13    H12 #18       37    5     0      1.087    1.084    0.003     0.004     5.306
 C13 #14    H13 #19       37    5     0      1.082    1.084   -0.002     0.002     5.306

      TOTAL BOND STRAIN ENERGY =     2.9378


 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 #2      C5     3   10    1    0     105.133    119.600    -14.467      4.147      0.821
 C2   N1 #2      C8     3   10   37    0     129.394    118.596     10.798      2.418      1.023
 C5   N1 #2      C8     1   10   37    0     125.280    116.332      8.948      1.708      1.038
 N4   N3 #3      C2     9    9    3    1     109.989    108.355      1.634      0.080      1.390
 N3   N4 #4      C5     9    9    1    0     110.580    110.005      0.575      0.009      1.306
 S1   C2 #5      N1    16    3   10    0     128.288    123.150      5.138      0.561      1.005
 S1   C2 #5      N3    16    3    9    1     121.846    127.665     -5.819      0.723      0.936
 N1   C2 #5      N3    10    3    9    1     109.754    116.608     -6.854      1.245      1.154
 N1   C5 #6      N4    10    1    9    0     103.081    110.720     -7.639      1.629      1.209
 N1   C5 #6      C6    10    1    1    0     114.743    109.960      4.783      0.509      1.050
 N1   C5 #6      C7    10    1    1    0     114.232    109.960      4.272      0.408      1.050
 N4   C5 #6      C6     9    1    1    0     106.365    108.194     -1.829      0.084      1.136
 N4   C5 #6      C7     9    1    1    0     105.029    108.194     -3.165      0.255      1.136
 C6   C5 #6      C7     1    1    1    0     112.115    109.608      2.507      0.115      0.851
 C5   C6 #7      H71    1    1    5    0     110.903    110.549      0.354      0.002      0.636
 C5   C6 #7      H72    1    1    5    0     111.039    110.549      0.490      0.003      0.636
 C5   C6 #7      H73    1    1    5    0     112.394    110.549      1.845      0.047      0.636
 H71  C6 #7      H72    5    1    5    0     107.242    108.836     -1.594      0.029      0.516
 H71  C6 #7      H73    5    1    5    0     107.325    108.836     -1.511      0.026      0.516
 H72  C6 #7      H73    5    1    5    0     107.703    108.836     -1.133      0.015      0.516
 C5   C7 #8      H61    1    1    5    0     110.714    110.549      0.165      0.000      0.636
 C5   C7 #8      H62    1    1    5    0     111.156    110.549      0.607      0.005      0.636
 C5   C7 #8      H63    1    1    5    0     113.138    110.549      2.589      0.092      0.636
 H61  C7 #8      H62    5    1    5    0     107.177    108.836     -1.659      0.031      0.516
 H61  C7 #8      H63    5    1    5    0     106.885    108.836     -1.951      0.044      0.516
 H62  C7 #8      H63    5    1    5    0     107.481    108.836     -1.355      0.021      0.516
 N1   C8 #9      C9    10   37   37    0     121.383    117.918      3.465      0.263      1.025
 N1   C8 #9      C13   10   37   37    0     121.723    117.918      3.805      0.317      1.025
 C9   C8 #9      C13   37   37   37    0     116.835    119.977     -3.142      0.148      0.669
 C8   C9 #10     C10   37   37   37    0     121.750    119.977      1.773      0.046      0.669
 C8   C9 #10     H9    37   37    5    0     121.650    120.571      1.079      0.014      0.563
 C10  C9 #10     H9    37   37    5    0     116.531    120.571     -4.040      0.207      0.563
 C9   C10 #11    C11   37   37   37    0     120.183    119.977      0.206      0.001      0.669
 C9   C10 #11    H10   37   37    5    0     119.730    120.571     -0.841      0.009      0.563
 C11  C10 #11    H10   37   37    5    0     120.084    120.571     -0.487      0.003      0.563
 C10  C11 #12    C12   37   37   37    0     119.287    119.977     -0.690      0.007      0.669
 C10  C11 #12    H11   37   37    5    0     120.304    120.571     -0.267      0.001      0.563
 C12  C11 #12    H11   37   37    5    0     120.407    120.571     -0.164      0.000      0.563
 C11  C12 #13    C13   37   37   37    0     120.258    119.977      0.281      0.001      0.669
 C11  C12 #13    H12   37   37    5    0     119.869    120.571     -0.702      0.006      0.563
 C13  C12 #13    H12   37   37    5    0     119.872    120.571     -0.699      0.006      0.563
 C8   C13 #14    C12   37   37   37    0     121.659    119.977      1.682      0.041      0.669
 C8   C13 #14    H13   37   37    5    0     122.032    120.571      1.461      0.026      0.563
 C12  C13 #14    H13   37   37    5    0     116.292    120.571     -4.279      0.233      0.563

     TOTAL ANGLE STRAIN ENERGY =    15.5361


 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 #2      C5     3   10    1    0     105.133    -14.467      0.027     -0.337      0.340
 C5   N1 #2      C2     1   10    3    0     105.133    -14.467      0.004      0.003     -0.021
 C2   N1 #2      C8     3   10   37    0     129.394     10.798      0.027      0.222      0.300
 C8   N1 #2      C2    37   10    3    0     129.394     10.798      0.031      0.249      0.300
 C5   N1 #2      C8     1   10   37    0     125.280      8.948      0.004      0.028      0.300
 C8   N1 #2      C5    37   10    1    0     125.280      8.948      0.031      0.206      0.300
 N4   N3 #3      C2     9    9    3    1     109.989      1.634      0.012      0.015      0.300
 C2   N3 #3      N4     3    9    9    1     109.989      1.634      0.019      0.023      0.300
 N3   N4 #4      C5     9    9    1    0     110.580      0.575      0.012      0.005      0.300
 C5   N4 #4      N3     1    9    9    0     110.580      0.575      0.026      0.011      0.300
 S1   C2 #5      N1    16    3   10    0     128.288      5.138      0.016      0.102      0.500
 N1   C2 #5      S1    10    3   16    0     128.288      5.138      0.027      0.106      0.300
 S1   C2 #5      N3    16    3    9    1     121.846     -5.819      0.016     -0.116      0.500
 N3   C2 #5      S1     9    3   16    1     121.846     -5.819      0.019     -0.082      0.300
 N1   C2 #5      N3    10    3    9    1     109.754     -6.854      0.027     -0.141      0.300
 N3   C2 #5      N1     9    3   10    1     109.754     -6.854      0.019     -0.096      0.300
 N1   C5 #6      N4    10    1    9    0     103.081     -7.639      0.004     -0.024      0.300
 N4   C5 #6      N1     9    1   10    0     103.081     -7.639      0.026     -0.149      0.300
 N1   C5 #6      C6    10    1    1    0     114.743      4.783      0.004      0.017      0.338
 C6   C5 #6      N1     1    1   10    0     114.743      4.783      0.024      0.053      0.187
 N1   C5 #6      C7    10    1    1    0     114.232      4.272      0.004      0.015      0.338
 C7   C5 #6      N1     1    1   10    0     114.232      4.272      0.029      0.058      0.187
 N4   C5 #6      C6     9    1    1    0     106.365     -1.829      0.026     -0.036      0.300
 C6   C5 #6      N4     1    1    9    0     106.365     -1.829      0.024     -0.033      0.300
 N4   C5 #6      C7     9    1    1    0     105.029     -3.165      0.026     -0.062      0.300
 C7   C5 #6      N4     1    1    9    0     105.029     -3.165      0.029     -0.069      0.300
 C6   C5 #6      C7     1    1    1    0     112.115      2.507      0.024      0.031      0.206
 C7   C5 #6      C6     1    1    1    0     112.115      2.507      0.029      0.037      0.206
 C5   C6 #7      H71    1    1    5    0     110.903      0.354      0.024      0.005      0.227
 H71  C6 #7      C5     5    1    1    0     110.903      0.354      0.003      0.000      0.070
 C5   C6 #7      H72    1    1    5    0     111.039      0.490      0.024      0.007      0.227
 H72  C6 #7      C5     5    1    1    0     111.039      0.490      0.003      0.000      0.070
 C5   C6 #7      H73    1    1    5    0     112.394      1.845      0.024      0.025      0.227
 H73  C6 #7      C5     5    1    1    0     112.394      1.845      0.000      0.000      0.070
 H71  C6 #7      H72    5    1    5    0     107.242     -1.594      0.003     -0.002      0.115
 H72  C6 #7      H71    5    1    5    0     107.242     -1.594      0.003     -0.002      0.115
 H71  C6 #7      H73    5    1    5    0     107.325     -1.511      0.003     -0.001      0.115
 H73  C6 #7      H71    5    1    5    0     107.325     -1.511      0.000      0.000      0.115
 H72  C6 #7      H73    5    1    5    0     107.703     -1.133      0.003     -0.001      0.115
 H73  C6 #7      H72    5    1    5    0     107.703     -1.133      0.000      0.000      0.115
 C5   C7 #8      H61    1    1    5    0     110.714      0.165      0.029      0.003      0.227
 H61  C7 #8      C5     5    1    1    0     110.714      0.165      0.004      0.000      0.070
 C5   C7 #8      H62    1    1    5    0     111.156      0.607      0.029      0.010      0.227
 H62  C7 #8      C5     5    1    1    0     111.156      0.607      0.003      0.000      0.070
 C5   C7 #8      H63    1    1    5    0     113.138      2.589      0.029      0.042      0.227
 H63  C7 #8      C5     5    1    1    0     113.138      2.589     -0.002     -0.001      0.070
 H61  C7 #8      H62    5    1    5    0     107.177     -1.659      0.004     -0.002      0.115
 H62  C7 #8      H61    5    1    5    0     107.177     -1.659      0.003     -0.002      0.115
 H61  C7 #8      H63    5    1    5    0     106.885     -1.951      0.004     -0.002      0.115
 H63  C7 #8      H61    5    1    5    0     106.885     -1.951     -0.002      0.001      0.115
 H62  C7 #8      H63    5    1    5    0     107.481     -1.355      0.003     -0.001      0.115
 H63  C7 #8      H62    5    1    5    0     107.481     -1.355     -0.002      0.001      0.115
 N1   C8 #9      C9    10   37   37    0     121.383      3.465      0.031      0.080      0.300
 C9   C8 #9      N1    37   37   10    0     121.383      3.465      0.029      0.076      0.300
 N1   C8 #9      C13   10   37   37    0     121.723      3.805      0.031      0.088      0.300
 C13  C8 #9      N1    37   37   10    0     121.723      3.805      0.028      0.080      0.300
 C9   C8 #9      C13   37   37   37    0     116.835     -3.142      0.029      0.094     -0.411
 C13  C8 #9      C9    37   37   37    0     116.835     -3.142      0.028      0.091     -0.411
 C8   C9 #10     C10   37   37   37    0     121.750      1.773      0.029     -0.053     -0.411
 C10  C9 #10     C8    37   37   37    0     121.750      1.773      0.027     -0.049     -0.411
 C8   C9 #10     H9    37   37    5    0     121.650      1.079      0.029      0.020      0.250
 H9   C9 #10     C8     5   37   37    0     121.650      1.079      0.001      0.001      0.279
 C10  C9 #10     H9    37   37    5    0     116.531     -4.040      0.027     -0.068      0.250
 H9   C9 #10     C10    5   37   37    0     116.531     -4.040      0.001     -0.004      0.279
 C9   C10 #11    C11   37   37   37    0     120.183      0.206      0.027     -0.006     -0.411
 C11  C10 #11    C9    37   37   37    0     120.183      0.206      0.014     -0.003     -0.411
 C9   C10 #11    H10   37   37    5    0     119.730     -0.841      0.027     -0.014      0.250
 H10  C10 #11    C9     5   37   37    0     119.730     -0.841      0.003     -0.002      0.279
 C11  C10 #11    H10   37   37    5    0     120.084     -0.487      0.014     -0.004      0.250
 H10  C10 #11    C11    5   37   37    0     120.084     -0.487      0.003     -0.001      0.279
 C10  C11 #12    C12   37   37   37    0     119.287     -0.690      0.014      0.010     -0.411
 C12  C11 #12    C10   37   37   37    0     119.287     -0.690      0.015      0.010     -0.411
 C10  C11 #12    H11   37   37    5    0     120.304     -0.267      0.014     -0.002      0.250
 H11  C11 #12    C10    5   37   37    0     120.304     -0.267      0.003      0.000      0.279
 C12  C11 #12    H11   37   37    5    0     120.407     -0.164      0.015     -0.002      0.250
 H11  C11 #12    C12    5   37   37    0     120.407     -0.164      0.003      0.000      0.279
 C11  C12 #13    C13   37   37   37    0     120.258      0.281      0.015     -0.004     -0.411
 C13  C12 #13    C11   37   37   37    0     120.258      0.281      0.027     -0.008     -0.411
 C11  C12 #13    H12   37   37    5    0     119.869     -0.702      0.015     -0.006      0.250
 H12  C12 #13    C11    5   37   37    0     119.869     -0.702      0.003     -0.002      0.279
 C13  C12 #13    H12   37   37    5    0     119.872     -0.699      0.027     -0.012      0.250
 H12  C12 #13    C13    5   37   37    0     119.872     -0.699      0.003     -0.002      0.279
 C8   C13 #14    C12   37   37   37    0     121.659      1.682      0.028     -0.049     -0.411
 C12  C13 #14    C8    37   37   37    0     121.659      1.682      0.027     -0.047     -0.411
 C8   C13 #14    H13   37   37    5    0     122.032      1.461      0.028      0.026      0.250
 H13  C13 #14    C8     5   37   37    0     122.032      1.461     -0.002     -0.002      0.279
 C12  C13 #14    H13   37   37    5    0     116.292     -4.279      0.027     -0.073      0.250
 H13  C13 #14    C12    5   37   37    0     116.292     -4.279     -0.002      0.007      0.279

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.2877


 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   C8 #9          3 10  1 37        -3.799      -0.006     -0.020
 C2   N1   C8   C5 #6          3 10 37  1         4.747      -0.010     -0.020
 C5   N1   C8   C2 #5          1 10 37  3        -4.494      -0.009     -0.020
 S1   C2   N1   N3 #3         16  3 10  9        -3.614       0.037      0.130
 S1   C2   N3   N1 #2         16  3  9 10         3.339       0.032      0.130
 N1   C2   N3   S1 #1         10  3  9 16        -3.013       0.026      0.130
 N1   C8   C9   C13 #14       10 37 37 37         2.444       0.005      0.035
 N1   C8   C13  C9 #10        10 37 37 37        -2.453       0.005      0.035
 C9   C8   C13  N1 #2         37 37 37 10         2.339       0.004      0.035
 C8   C9   C10  H9 #15        37 37 37  5        -2.658       0.002      0.015
 C8   C9   H9   C10 #11       37 37  5 37         2.655       0.002      0.015
 C10  C9   H9   C8 #9         37 37  5 37        -2.526       0.002      0.015
 C9   C10  C11  H10 #16       37 37 37  5        -0.549       0.000      0.015
 C9   C10  H10  C11 #12       37 37  5 37         0.546       0.000      0.015
 C11  C10  H10  C9 #10        37 37  5 37        -0.548       0.000      0.015
 C10  C11  C12  H11 #17       37 37 37  5        -0.412       0.000      0.015
 C10  C11  H11  C12 #13       37 37  5 37         0.416       0.000      0.015
 C12  C11  H11  C10 #11       37 37  5 37        -0.417       0.000      0.015
 C11  C12  C13  H12 #18       37 37 37  5         0.179       0.000      0.015
 C11  C12  H12  C13 #14       37 37  5 37        -0.179       0.000      0.015
 C13  C12  H12  C11 #12       37 37  5 37         0.179       0.000      0.015
 C8   C13  C12  H13 #19       37 37 37  5        -1.342       0.001      0.015
 C8   C13  H13  C12 #13       37 37  5 37         1.348       0.001      0.015
 C12  C13  H13  C8 #9         37 37  5 37        -1.274       0.001      0.015

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0922


 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   C2 #5      N1 #2      C5       16   3  10   1     0     165.491     0.377   0.000   6.000   0.000
 S1   C2 #5      N1 #2      C8       16   3  10  37     0     -19.427     0.664   0.000   6.000   0.000
 S1   C2 #5      N3 #3      N4       16   3   9   9     1    -171.772     0.037   0.000   1.800   0.000
 N1   C2 #5      N3 #3      N4       10   3   9   9     1       4.680     0.012   0.000   1.800   0.000
 N1   C5 #6      N4 #4      N3       10   1   9   9     5      -9.749     0.000   0.000   0.000   0.000
 N1   C5 #6      C6 #7      H71      10   1   1   5     0    -168.899     0.035   0.000   0.000   0.427
 N1   C5 #6      C6 #7      H72      10   1   1   5     0     -49.764     0.030   0.000   0.000   0.427
 N1   C5 #6      C6 #7      H73      10   1   1   5     0      70.958     0.034   0.000   0.000   0.427
 N1   C5 #6      C7 #8      H61      10   1   1   5     0     166.034     0.055   0.000   0.000   0.427
 N1   C5 #6      C7 #8      H62      10   1   1   5     0      47.028     0.047   0.000   0.000   0.427
 N1   C5 #6      C7 #8      H63      10   1   1   5     0     -74.013     0.055   0.000   0.000   0.427
 N1   C8 #9      C9 #10     C10      10  37  37  37     0    -179.060     0.002   0.000   7.000   0.000
 N1   C8 #9      C9 #10     H9       10  37  37   5     0      -2.182     0.010   0.000   7.000   0.000
 N1   C8 #9      C13 #14    C12      10  37  37  37     0     179.105     0.002   0.000   7.000   0.000
 N1   C8 #9      C13 #14    H13      10  37  37   5     0      -2.478     0.013   0.000   7.000   0.000
 N3   N4 #4      C5 #6      C6        9   9   1   1     0    -130.818     0.000   0.000   0.000   0.000
 N3   N4 #4      C5 #6      C7        9   9   1   1     0     110.163     0.000   0.000   0.000   0.000
 N3   C2 #5      N1 #2      C5        9   3  10   1     2     -10.669     0.206   0.000   6.000   0.000
 N3   C2 #5      N1 #2      C8        9   3  10  37     2     164.413     0.433   0.000   6.000   0.000
 N4   C5 #6      N1 #2      C2        9   1  10   3     5      11.763     0.000   0.000   0.000   0.000
 N4   C5 #6      N1 #2      C8        9   1  10  37     0    -163.582     0.052   0.000   0.000   0.300
 N4   C5 #6      C6 #7      H71       9   1   1   5     0     -55.630     0.004   0.000   0.000   0.300
 N4   C5 #6      C6 #7      H72       9   1   1   5     0      63.505     0.003   0.000   0.000   0.300
 N4   C5 #6      C6 #7      H73       9   1   1   5     0    -175.773     0.004   0.000   0.000   0.300
 N4   C5 #6      C7 #8      H61       9   1   1   5     0      53.835     0.008   0.000   0.000   0.300
 N4   C5 #6      C7 #8      H62       9   1   1   5     0     -65.171     0.005   0.000   0.000   0.300
 N4   C5 #6      C7 #8      H63       9   1   1   5     0     173.788     0.008   0.000   0.000   0.300
 C2   N1 #2      C5 #6      C6        3  10   1   1     0     126.950     1.155  -1.027   0.694   0.948
 C2   N1 #2      C5 #6      C7        3  10   1   1     0    -101.597     1.000  -1.027   0.694   0.948
 C2   N1 #2      C8 #9      C9        3  10  37  37     0     -26.662     1.208   0.000   6.000   0.000
 C2   N1 #2      C8 #9      C13       3  10  37  37     0     156.212     0.976   0.000   6.000   0.000
 C2   N3 #3      N4 #4      C5        3   9   9   1     5       3.416     0.043   0.000  12.000   0.000
 C5   N1 #2      C8 #9      C9        1  10  37  37     0     147.519     1.730   0.000   6.000   0.000
 C5   N1 #2      C8 #9      C13       1  10  37  37     0     -29.607     1.465   0.000   6.000   0.000
 C6   C5 #6      N1 #2      C8        1   1  10  37     0     -48.394     0.027   0.000   0.000   0.300
 C6   C5 #6      C7 #8      H61       1   1   1   5     0     -61.253    -0.011   0.639  -0.630   0.264
 C6   C5 #6      C7 #8      H62       1   1   1   5     0     179.741     0.000   0.639  -0.630   0.264
 C6   C5 #6      C7 #8      H63       1   1   1   5     0      58.700     0.026   0.639  -0.630   0.264
 C7   C5 #6      N1 #2      C8        1   1  10  37     0      83.058     0.097   0.000   0.000   0.300
 C7   C5 #6      C6 #7      H71       1   1   1   5     0      58.641     0.027   0.639  -0.630   0.264
 C7   C5 #6      C6 #7      H72       1   1   1   5     0     177.775     0.000   0.639  -0.630   0.264
 C7   C5 #6      C6 #7      H73       1   1   1   5     0     -61.502    -0.014   0.639  -0.630   0.264
 C8   C9 #10     C10 #11    C11      37  37  37  37     0       0.639     0.001   0.000   7.000   0.000
 C8   C9 #10     C10 #11    H10      37  37  37   5     0    -179.993     0.000   0.000   7.000   0.000
 C8   C13 #14    C12 #13    C11      37  37  37  37     0      -0.754     0.001   0.000   7.000   0.000
 C8   C13 #14    C12 #13    H12      37  37  37   5     0     179.039     0.002   0.000   7.000   0.000
 C9   C8 #9      C13 #14    C12      37  37  37  37     0       1.855     0.007   0.000   7.000   0.000
 C9   C8 #9      C13 #14    H13      37  37  37   5     0    -179.728     0.000   0.000   7.000   0.000
 C9   C10 #11    C11 #12    C12      37  37  37  37     0       0.542     0.001   0.000   7.000   0.000
 C9   C10 #11    C11 #12    H11      37  37  37   5     0    -179.935     0.000   0.000   7.000   0.000
 C10  C9 #10     C8 #9      C13      37  37  37  37     0      -1.799     0.007   0.000   7.000   0.000
 C10  C11 #12    C12 #13    C13      37  37  37  37     0      -0.487     0.001   0.000   7.000   0.000
 C10  C11 #12    C12 #13    H12      37  37  37   5     0     179.720     0.000   0.000   7.000   0.000
 C11  C10 #11    C9 #10     H9       37  37  37   5     0    -176.390     0.028   0.000   7.000   0.000
 C11  C12 #13    C13 #14    H13      37  37  37   5     0    -179.257     0.001   0.000   7.000   0.000
 C12  C11 #12    C10 #11    H10      37  37  37   5     0    -178.823     0.003   0.000   7.000   0.000
 C13  C8 #9      C9 #10     H9       37  37  37   5     0     175.078     0.052   0.000   7.000   0.000
 C13  C12 #13    C11 #12    H11      37  37  37   5     0     179.991     0.000   0.000   7.000   0.000
 H9   C9 #10     C10 #11    H10       5  37  37   5     0       2.978     0.019   0.000   7.000   0.000
 H10  C10 #11    C11 #12    H11       5  37  37   5     0       0.699     0.001   0.000   7.000   0.000
 H11  C11 #12    C12 #13    H12       5  37  37   5     0       0.198     0.000   0.000   7.000   0.000
 H12  C12 #13    C13 #14    H13       5  37  37   5     0       0.536     0.001   0.000   7.000   0.000

   TOTAL TORSION STRAIN ENERGY =     9.9467


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

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    16.256    26.934    57.974   -31.041   -16.371     5.694

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 N4 #4      S1 #1       3.748    0.091    0.672   -0.581    6.130  4.330  0.114 
 C5 #6      S1 #1       3.891   -0.002    0.503   -0.505  -13.114  4.372  0.118 
 C6 #7      S1 #1       5.084   -0.071    0.016   -0.088    0.000  4.372  0.118 
 C6 #7      N3 #3       3.369    0.040    0.380   -0.340    0.000  3.867  0.069 
 C6 #7      C2 #5       3.462    0.032    0.358   -0.326    0.000  3.961  0.068 
 C7 #8      S1 #1       4.681   -0.102    0.049   -0.151    0.000  4.372  0.118 
 C7 #8      N3 #3       3.191    0.227    0.710   -0.483    0.000  3.867  0.069 
 C7 #8      C2 #5       3.236    0.274    0.778   -0.504    0.000  3.961  0.068 
 C8 #9      S1 #1       3.374    1.767    3.322   -1.555   -3.234  4.459  0.128 
 C8 #9      N3 #3       3.651   -0.029    0.218   -0.247   -1.661  4.015  0.066 
 C8 #9      N4 #4       3.664   -0.032    0.208   -0.241   -1.930  4.015  0.066 
 C8 #9      C6 #7       3.095    0.877    1.668   -0.791    0.000  4.075  0.067 
 C8 #9      C7 #8       3.362    0.220    0.685   -0.465    0.000  4.075  0.067 
 C9 #10     S1 #1       3.323    2.164    3.880   -1.715    5.612  4.459  0.128 
 C9 #10     N3 #3       4.333   -0.056    0.025   -0.081    2.398  4.015  0.066 
 C9 #10     N4 #4       4.628   -0.042    0.010   -0.052    2.619  4.015  0.066 
 C9 #10     C2 #5       3.089    0.964    1.794   -0.830   -7.747  4.095  0.067 
 C9 #10     C5 #6       3.758   -0.042    0.184   -0.226   -5.358  4.075  0.067 
 C9 #10     C6 #7       4.178   -0.065    0.048   -0.113    0.000  4.075  0.067 
 C10 #11    S1 #1       4.553   -0.125    0.098   -0.223    4.112  4.459  0.128 
 C10 #11    N1 #2       3.756   -0.046    0.178   -0.224    4.683  4.055  0.068 
 C10 #11    C2 #5       4.478   -0.054    0.021   -0.074   -7.162  4.095  0.067 
 C11 #12    N1 #2       4.262   -0.062    0.036   -0.098    5.511  4.055  0.068 
 C11 #12    C8 #9       2.837    3.418    5.102   -1.685   -1.514  4.193  0.068 
 C12 #13    N1 #2       3.758   -0.046    0.177   -0.223    4.681  4.055  0.068 
 C12 #13    C5 #6       4.435   -0.054    0.022   -0.076   -6.065  4.075  0.067 
 C12 #13    C6 #7       4.484   -0.052    0.019   -0.071    0.000  4.075  0.067 
 C12 #13    C9 #10      2.772    4.289    6.241   -1.952    1.986  4.193  0.068 
 C13 #14    S1 #1       4.661   -0.119    0.072   -0.191    4.017  4.459  0.128 
 C13 #14    N4 #4       4.451   -0.050    0.017   -0.067    2.722  4.015  0.066 
 C13 #14    C2 #5       3.773   -0.041    0.187   -0.228   -6.361  4.095  0.067 
 C13 #14    C5 #6       3.055    1.041    1.900   -0.859   -6.570  4.075  0.067 
 C13 #14    C6 #7       3.302    0.315    0.837   -0.522    0.000  4.075  0.067 
 C13 #14    C7 #8       3.403    0.167    0.596   -0.429    0.000  4.075  0.067 
 C13 #14    C10 #11     2.774    4.258    6.201   -1.942    1.984  4.193  0.068 
 H9 #15     S1 #1       2.777    2.182    3.209   -1.027   -6.696  4.159  0.038 
 H9 #15     N1 #2       2.731    0.344    0.677   -0.333   -6.409  3.563  0.030 
 H9 #15     C2 #5       2.867    0.206    0.461   -0.255   11.118  3.633  0.027 
 H9 #15     C11 #12     3.374    0.000    0.105   -0.105   -1.637  3.793  0.025 
 H9 #15     C12 #13     3.854   -0.024    0.020   -0.044   -1.914  3.793  0.025 
 H9 #15     C13 #14     3.393   -0.003    0.098   -0.102   -1.628  3.793  0.025 
 H10 #16    C8 #9       3.426   -0.008    0.087   -0.095    1.257  3.793  0.025 
 H10 #16    C12 #13     3.385   -0.002    0.101   -0.103   -1.632  3.793  0.025 
 H10 #16    C13 #14     3.861   -0.024    0.020   -0.044   -1.910  3.793  0.025 
 H10 #16    H9 #15      2.425    0.088    0.249   -0.161    2.264  2.970  0.022 
 H11 #17    C8 #9       3.923   -0.023    0.016   -0.039    1.467  3.793  0.025 
 H11 #17    C9 #10      3.405   -0.005    0.094   -0.099   -1.622  3.793  0.025 
 H11 #17    C13 #14     3.407   -0.005    0.094   -0.099   -1.621  3.793  0.025 
 H11 #17    H10 #16     2.482    0.053    0.192   -0.139    2.214  2.970  0.022 
 H12 #18    C8 #9       3.426   -0.008    0.087   -0.095    1.257  3.793  0.025 
 H12 #18    C9 #10      3.859   -0.024    0.020   -0.044   -1.911  3.793  0.025 
 H12 #18    C10 #11     3.383   -0.002    0.102   -0.104   -1.632  3.793  0.025 
 H12 #18    H11 #17     2.480    0.054    0.193   -0.139    2.215  2.970  0.022 
 H13 #19    N1 #2       2.742    0.326    0.650   -0.325   -6.385  3.563  0.030 
 H13 #19    C5 #6       2.832    0.219    0.485   -0.266    9.439  3.599  0.028 
 H13 #19    C6 #7       3.047    0.049    0.215   -0.166    0.000  3.599  0.028 
 H13 #19    C7 #8       2.759    0.324    0.638   -0.314    0.000  3.599  0.028 
 H13 #19    C9 #10      3.393   -0.003    0.098   -0.102   -1.628  3.793  0.025 
 H13 #19    C10 #11     3.854   -0.024    0.020   -0.044   -1.914  3.793  0.025 
 H13 #19    C11 #12     3.371    0.000    0.106   -0.106   -1.638  3.793  0.025 
 H13 #19    H12 #18     2.422    0.090    0.252   -0.162    2.267  2.970  0.022 
 H61 #20    N1 #2       3.424   -0.028    0.049   -0.077    0.000  3.563  0.030 
 H61 #20    N3 #3       3.602   -0.030    0.021   -0.051    0.000  3.489  0.031 
 H61 #20    N4 #4       2.589    0.556    0.985   -0.429    0.000  3.489  0.031 
 H61 #20    C6 #7       2.815    0.241    0.518   -0.276    0.000  3.599  0.028 
 H62 #21    S1 #1       4.271   -0.037    0.027   -0.064    0.000  4.159  0.038 
 H62 #21    N1 #2       2.703    0.397    0.752   -0.356    0.000  3.563  0.030 
 H62 #21    N3 #3       3.123   -0.005    0.124   -0.128    0.000  3.489  0.031 
 H62 #21    N4 #4       2.690    0.331    0.667   -0.336    0.000  3.489  0.031 
 H62 #21    C2 #5       3.091    0.042    0.198   -0.157    0.000  3.633  0.027 
 H62 #21    C6 #7       3.501   -0.027    0.040   -0.067    0.000  3.599  0.028 
 H62 #21    C8 #9       3.623   -0.022    0.044   -0.066    0.000  3.793  0.025 
 H62 #21    C13 #14     3.812   -0.025    0.023   -0.048    0.000  3.793  0.025 
 H63 #22    N1 #2       2.923    0.111    0.326   -0.215    0.000  3.563  0.030 
 H63 #22    N4 #4       3.383   -0.030    0.046   -0.076    0.000  3.489  0.031 
 H63 #22    C6 #7       2.829    0.223    0.490   -0.268    0.000  3.599  0.028 
 H63 #22    C8 #9       3.331    0.008    0.123   -0.115    0.000  3.793  0.025 
 H63 #22    C13 #14     2.922    0.264    0.531   -0.266    0.000  3.793  0.025 
 H63 #22    H13 #19     2.036    0.949    1.441   -0.492    0.000  2.970  0.022 
 H71 #23    N1 #2       3.430   -0.028    0.048   -0.076    0.000  3.563  0.030 
 H71 #23    N3 #3       3.791   -0.026    0.011   -0.036    0.000  3.489  0.031 
 H71 #23    N4 #4       2.629    0.457    0.847   -0.390    0.000  3.489  0.031 
 H71 #23    C7 #8       2.796    0.268    0.556   -0.289    0.000  3.599  0.028 
 H71 #23    H61 #20     2.619    0.005    0.102   -0.098    0.000  2.970  0.022 
 H72 #24    N1 #2       2.724    0.357    0.696   -0.339    0.000  3.563  0.030 
 H72 #24    N3 #3       3.413   -0.031    0.041   -0.072    0.000  3.489  0.031 
 H72 #24    N4 #4       2.696    0.322    0.654   -0.332    0.000  3.489  0.031 
 H72 #24    C2 #5       3.488   -0.026    0.046   -0.072    0.000  3.633  0.027 
 H72 #24    C7 #8       3.501   -0.027    0.040   -0.067    0.000  3.599  0.028 
 H72 #24    C8 #9       3.224    0.038    0.180   -0.142    0.000  3.793  0.025 
 H72 #24    C9 #10      3.989   -0.023    0.013   -0.035    0.000  3.793  0.025 
 H72 #24    C13 #14     3.694   -0.024    0.034   -0.058    0.000  3.793  0.025 
 H73 #25    N1 #2       2.894    0.134    0.363   -0.229    0.000  3.563  0.030 
 H73 #25    N4 #4       3.394   -0.030    0.044   -0.075    0.000  3.489  0.031 
 H73 #25    C7 #8       2.839    0.211    0.472   -0.262    0.000  3.599  0.028 
 H73 #25    C8 #9       3.003    0.174    0.397   -0.223    0.000  3.793  0.025 
 H73 #25    C12 #13     3.769   -0.025    0.027   -0.051    0.000  3.793  0.025 
 H73 #25    C13 #14     2.760    0.559    0.943   -0.384    0.000  3.793  0.025 
 H73 #25    H13 #19     2.408    0.101    0.269   -0.168    0.000  2.970  0.022 
 H73 #25    H63 #22     2.687   -0.008    0.075   -0.083    0.000  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


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

 New Subject Molecule:
                                                                       9832115511

 
 
 New Structure Name/Conformational Index: CUDREY

 RING  1 HAS   1 SUBRINGS
       PI PAIR ON O OR S           1
 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>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 S1 #1        44    N1 #2        81    N2 #3        55    C1 #4        80
 C2 #5        64    C3 #6        63    H1 #7        36    H2 #8         5
 H3 #9         5    H4 #10       36    H5 #11       36
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 S1 #1       STHI   N1 #2       NIM+   N2 #3       NCN+   C1 #4       CIM+
 C2 #5       C5B    C3 #6       C5A    H1 #7       HIM+   H2 #8       HC  
 H3 #9       HC     H4 #10      HNN+   H5 #11      HNN+
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 S1 #1     -0.133    N1 #2     -0.683    N2 #3     -0.732    C1 #4      0.825
 C2 #5      0.183    C3 #6     -0.110    H1 #7      0.450    H2 #8      0.150
 H3 #9      0.150    H4 #10     0.450    H5 #11     0.450
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 S1 #1      0.000    N1 #2      0.500    N2 #3      0.500    C1 #4      0.000
 C2 #5      0.000    C3 #6      0.000    H1 #7      0.000    H2 #8      0.000
 H3 #9      0.000    H4 #10     0.000    H5 #11     0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)    -26.29199
 
 Bond Stretching          0.10552
 Angle Bending            2.96441
 Out-of-Plane Bending     0.00000
 Stretch-Bend            -0.00078
 Bond Torsion
     Rotatable Bonds      0.00000
     Ring Bonds           0.00000
     Total Torsion        0.00000
 Nonbonded
     vdW Repulsion        1.75353
     vdW Attraction      -1.91287
     Net vdW             -0.15934
 Electrostatic          -29.20180
 
     RMS gradient =  9.06E-03 Kcal/A
 OPTIMOL>  # anal
 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 #4         44   80     0      1.723    1.719    0.004     0.004     3.910
 S1 #1      C3 #6         44   63     0      1.723    1.717    0.006     0.008     3.589
 N1 #2      C1 #4         81   80     0      1.332    1.335   -0.003     0.004     8.237
 N1 #2      C2 #5         81   64     0      1.384    1.381    0.003     0.005     5.824
 N1 #2      H1 #7         81   36     0      1.016    1.016    0.000     0.000     6.980
 N2 #3      C1 #4         55   80     0      1.315    1.324   -0.009     0.046     7.500
 N2 #3      H4 #10        55   36     0      1.008    1.014   -0.006     0.019     6.744
 N2 #3      H5 #11        55   36     0      1.012    1.014   -0.002     0.002     6.744
 C2 #5      C3 #6         64   63     0      1.375    1.377   -0.002     0.003     7.118
 C2 #5      H2 #8         64    5     0      1.085    1.080    0.005     0.011     5.506
 C3 #6      H3 #9         63    5     0      1.083    1.080    0.003     0.003     5.531

      TOTAL BOND STRAIN ENERGY =     0.1055


 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      C3    80   44   63    0      90.161     86.194      3.967      0.586      1.748
 C1   N1 #2      C2    80   81   64    0     113.077    113.176     -0.099      0.000      1.143
 C1   N1 #2      H1    80   81   36    0     121.974    124.787     -2.813      0.102      0.575
 C2   N1 #2      H1    64   81   36    0     124.949    130.295     -5.346      0.339      0.522
 C1   N2 #3      H4    80   55   36    0     120.785    115.880      4.905      0.348      0.684
 C1   N2 #3      H5    80   55   36    0     116.786    115.880      0.906      0.012      0.684
 H4   N2 #3      H5    36   55   36    0     122.429    117.729      4.700      0.166      0.355
 S1   C1 #4      N1    44   80   81    0     112.815    112.411      0.404      0.004      1.184
 S1   C1 #4      N2    44   80   55    0     123.077    127.755     -4.678      0.455      0.918
 N1   C1 #4      N2    81   80   55    0     124.108    127.612     -3.504      0.273      0.991
 N1   C2 #5      C3    81   64   63    0     112.799    110.895      1.904      0.091      1.164
 N1   C2 #5      H2    81   64    5    0     121.347    120.000      1.347      0.024      0.605
 C3   C2 #5      H2    63   64    5    0     125.854    126.170     -0.316      0.001      0.501
 S1   C3 #6      C2    44   63   64    0     111.148    108.480      2.668      0.131      0.853
 S1   C3 #6      H3    44   63    5    0     120.587    126.141     -5.554      0.276      0.393
 C2   C3 #6      H3    64   63    5    0     128.265    131.721     -3.456      0.155      0.577

     TOTAL ANGLE STRAIN ENERGY =     2.9644


 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      C3    80   44   63    0      90.161      3.967      0.004      0.012      0.300
 C3   S1 #1      C1    63   44   80    0      90.161      3.967      0.006      0.017      0.300
 C1   N1 #2      C2    80   81   64    0     113.077     -0.099     -0.003      0.000      0.300
 C2   N1 #2      C1    64   81   80    0     113.077     -0.099      0.003      0.000      0.300
 C1   N1 #2      H1    80   81   36    0     121.974     -2.813     -0.003      0.008      0.422
 H1   N1 #2      C1    36   81   80    0     121.974     -2.813      0.000      0.000      0.018
 C2   N1 #2      H1    64   81   36    0     124.949     -5.346      0.003     -0.014      0.300
 H1   N1 #2      C2    36   81   64    0     124.949     -5.346      0.000      0.000      0.100
 C1   N2 #3      H4    80   55   36    0     120.785      4.905     -0.009     -0.034      0.300
 H4   N2 #3      C1    36   55   80    0     120.785      4.905     -0.006     -0.008      0.100
 C1   N2 #3      H5    80   55   36    0     116.786      0.906     -0.009     -0.006      0.300
 H5   N2 #3      C1    36   55   80    0     116.786      0.906     -0.002      0.000      0.100
 H4   N2 #3      H5    36   55   36    0     122.429      4.700     -0.006     -0.008      0.106
 H5   N2 #3      H4    36   55   36    0     122.429      4.700     -0.002     -0.002      0.106
 S1   C1 #4      N1    44   80   81    0     112.815      0.404      0.004      0.002      0.500
 N1   C1 #4      S1    81   80   44    0     112.815      0.404     -0.003     -0.001      0.300
 S1   C1 #4      N2    44   80   55    0     123.077     -4.678      0.004     -0.023      0.500
 N2   C1 #4      S1    55   80   44    0     123.077     -4.678     -0.009      0.032      0.300
 N1   C1 #4      N2    81   80   55    0     124.108     -3.504     -0.003      0.007      0.300
 N2   C1 #4      N1    55   80   81    0     124.108     -3.504     -0.009      0.024      0.300
 N1   C2 #5      C3    81   64   63    0     112.799      1.904      0.003      0.005      0.300
 C3   C2 #5      N1    63   64   81    0     112.799      1.904     -0.002     -0.003      0.300
 N1   C2 #5      H2    81   64    5    0     121.347      1.347      0.003      0.004      0.300
 H2   C2 #5      N1     5   64   81    0     121.347      1.347      0.005      0.002      0.100
 C3   C2 #5      H2    63   64    5    0     125.854     -0.316     -0.002      0.001      0.345
 H2   C2 #5      C3     5   64   63    0     125.854     -0.316      0.005      0.000      0.086
 S1   C3 #6      C2    44   63   64    0     111.148      2.668      0.006      0.022      0.581
 C2   C3 #6      S1    64   63   44    0     111.148      2.668     -0.002     -0.006      0.426
 S1   C3 #6      H3    44   63    5    0     120.587     -5.554      0.006     -0.035      0.446
 H3   C3 #6      S1     5   63   44    0     120.587     -5.554      0.003      0.001     -0.015
 C2   C3 #6      H3    64   63    5    0     128.265     -3.456     -0.002      0.007      0.370
 H3   C3 #6      C2     5   63   64    0     128.265     -3.456      0.003     -0.001      0.055

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.0008


 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   C2   H1 #7         80 81 64 36         0.000       0.000      0.025
 C1   N1   H1   C2 #5         80 81 36 64         0.000       0.000      0.025
 C2   N1   H1   C1 #4         64 81 36 80         0.000       0.000      0.025
 C1   N2   H4   H5 #11        80 55 36 36         0.000       0.000      0.020
 C1   N2   H5   H4 #10        80 55 36 36         0.000       0.000      0.020
 H4   N2   H5   C1 #4         36 55 36 80         0.000       0.000      0.020
 S1   C1   N1   N2 #3         44 80 81 55         0.000       0.000      0.080
 S1   C1   N2   N1 #2         44 80 55 81         0.000       0.000      0.080
 N1   C1   N2   S1 #1         81 80 55 44         0.000       0.000      0.080
 N1   C2   C3   H2 #8         81 64 63  5         0.000       0.000      0.040
 N1   C2   H2   C3 #6         81 64  5 63         0.000       0.000      0.040
 C3   C2   H2   N1 #2         63 64  5 81         0.000       0.000      0.040
 S1   C3   C2   H3 #9         44 63 64  5         0.000       0.000      0.014
 S1   C3   H3   C2 #5         44 63  5 64         0.000       0.000      0.014
 C2   C3   H3   S1 #1         64 63  5 44         0.000       0.000      0.014

     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
 ------------------------------------------------------------------------------------------------------
 S1   C1 #4      N1 #2      C2       44  80  81  64     0       0.000     0.000   0.000   4.000   0.000
 S1   C1 #4      N1 #2      H1       44  80  81  36     0    -180.000     0.000   0.000   4.000   0.000
 S1   C1 #4      N2 #3      H4       44  80  55  36     0    -180.000     0.000   0.000   4.800   0.000
 S1   C1 #4      N2 #3      H5       44  80  55  36     0      -0.002     0.000   0.000   4.800   0.000
 S1   C3 #6      C2 #5      N1       44  63  64  81     0       0.000     0.000   0.000   7.000   0.000
 S1   C3 #6      C2 #5      H2       44  63  64   5     0     180.000     0.000   0.000   7.000   0.000
 N1   C1 #4      S1 #1      C3       81  80  44  63     0       0.000     0.000   0.000   2.846   0.000
 N1   C1 #4      N2 #3      H4       81  80  55  36     0       0.002     0.000   0.000   4.800   0.000
 N1   C1 #4      N2 #3      H5       81  80  55  36     0     179.999     0.000   0.000   4.800   0.000
 N1   C2 #5      C3 #6      H3       81  64  63   5     0     179.999     0.000   0.000   7.000   0.000
 N2   C1 #4      S1 #1      C3       55  80  44  63     0    -179.999     0.000   0.000   2.846   0.000
 N2   C1 #4      N1 #2      C2       55  80  81  64     0     179.999     0.000   0.000   4.000   0.000
 N2   C1 #4      N1 #2      H1       55  80  81  36     0      -0.001     0.000   0.000   4.000   0.000
 C1   S1 #1      C3 #6      C2       80  44  63  64     0       0.000     0.000   0.000   7.000   0.000
 C1   S1 #1      C3 #6      H3       80  44  63   5     0    -179.999     0.000   0.000   7.000   0.000
 C1   N1 #2      C2 #5      C3       80  81  64  63     0       0.000     0.000   0.000   6.000   0.000
 C1   N1 #2      C2 #5      H2       80  81  64   5     0    -180.000     0.000   0.000   6.000   0.000
 C3   C2 #5      N1 #2      H1       63  64  81  36     0     180.000     0.000   0.000   6.000   0.000
 H1   N1 #2      C2 #5      H2       36  81  64   5     0       0.000     0.000   0.000   6.000   0.000
 H2   C2 #5      C3 #6      H3        5  64  63   5     0      -0.001     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
   -29.361    -0.159     1.754    -1.913   -29.202     0.000

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C2 #5      N2 #3       3.522    0.006    0.288   -0.283   -9.340  3.975  0.064 
 C3 #6      N2 #3       3.736   -0.052    0.141   -0.193    5.297  3.975  0.064 
 H1 #7      N2 #3       2.618    0.099    0.336   -0.238  -30.753  3.146  0.036 
 H1 #7      C3 #6       3.265   -0.029    0.053   -0.082   -3.719  3.403  0.031 
 H2 #8      S1 #1       3.621   -0.028    0.124   -0.152   -1.354  3.929  0.044 
 H2 #8      C1 #4       3.277   -0.017    0.082   -0.099    9.263  3.563  0.029 
 H2 #8      H1 #7       2.533   -0.008    0.071   -0.080    6.508  2.792  0.021 
 H3 #9      N1 #2       3.345   -0.032    0.042   -0.074   -7.516  3.409  0.033 
 H3 #9      C1 #4       3.499   -0.029    0.036   -0.065    8.685  3.563  0.029 
 H3 #9      H2 #8       2.681   -0.007    0.077   -0.084    2.052  2.970  0.022 
 H4 #10     N1 #2       2.589    0.126    0.381   -0.256  -29.010  3.146  0.036 
 H4 #10     H1 #7       2.460   -0.018    0.046   -0.064   26.792  2.614  0.022 
 H5 #11     S1 #1       2.765   -0.030    0.034   -0.064   -5.296  2.793  0.030 
 H5 #11     N1 #2       3.220   -0.035    0.027   -0.062  -23.410  3.146  0.036 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


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

 New Subject Molecule:
                                                                       9832115511

 
 
 New Structure Name/Conformational Index: CUFFAK

 RING  1 HAS   5 SUBRINGS
 SUBRING  1 has  6 PI electrons
       PI PAIR ON O OR S           5
 SUBRING  2 has  2 PI electrons
       PI PAIR ON O OR S           7
 SUBRING  3 has  2 PI electrons
 SUBRING  4 has  6 PI electrons
 SUBRING  5 has  6 PI electrons
 SUBRING  1 IS AROMATIC
 SUBRING  4 IS AROMATIC
 SUBRING  5 IS AROMATIC
  EXOCYCLIC MULT BOND          36          37
  EXOCYCLIC MULT BOND          35           6
 
 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>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 O1 #1         6    C17 #2       37    O2 #3         6    C18 #4       37
 O3 #5         6    C19 #6       37    O4 #7         6    C20 #8        3
 O5 #9         7    H1 #10       29    C1 #11       37    H2 #12       29
 C2 #13       37    H3 #14        5    C3 #15       37    H4 #16        5
 C4 #17       37    H5 #18        5    C5 #19       37    H6 #20        5
 C6 #21       37    H7 #22        5    C7 #23        1    H8 #24        5
 C8 #25       37    H9 #26        5    C9 #27       37    H10 #28       5
 C10 #29      37    H11 #30       5    C11 #31      37    H12 #32       5
 C12 #33      37    C13 #34      37    C14 #35      37    C15 #36      37
 C16 #37      37
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 O1 #1       OC=C   C17 #2      CB     O2 #3       OC=C   C18 #4      CB  
 O3 #5       OC=C   C19 #6      CB     O4 #7       OC=O   C20 #8      COO 
 O5 #9       O=CO   H1 #10      HOCC   C1 #11      CB     H2 #12      HOCC
 C2 #13      CB     H3 #14      HC     C3 #15      CB     H4 #16      HC  
 C4 #17      CB     H5 #18      HC     C5 #19      CB     H6 #20      HC  
 C6 #21      CB     H7 #22      HC     C7 #23      CR     H8 #24      HC  
 C8 #25      CB     H9 #26      HC     C9 #27      CB     H10 #28     HC  
 C10 #29     CB     H11 #30     HC     C11 #31     CB     H12 #32     HC  
 C12 #33     CB     C13 #34     CB     C14 #35     CB     C15 #36     CB  
 C16 #37     CB  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 O1 #1     -0.532    C17 #2    -0.150    O2 #3     -0.532    C18 #4    -0.150
 O3 #5     -0.165    C19 #6    -0.150    O4 #7     -0.430    C20 #8     0.634
 O5 #9     -0.570    H1 #10     0.450    C1 #11     0.083    H2 #12     0.450
 C2 #13    -0.150    H3 #14     0.150    C3 #15     0.083    H4 #16     0.150
 C4 #17    -0.150    H5 #18     0.150    C5 #19    -0.150    H6 #20     0.150
 C6 #21    -0.143    H7 #22     0.150    C7 #23     0.710    H8 #24     0.150
 C8 #25    -0.143    H9 #26     0.150    C9 #27    -0.150    H10 #28    0.150
 C10 #29   -0.150    H11 #30    0.150    C11 #31    0.083    H12 #32    0.150
 C12 #33   -0.150    C13 #34    0.083    C14 #35   -0.143    C15 #36    0.086
 C16 #37   -0.150
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 O1 #1      0.000    C17 #2     0.000    O2 #3      0.000    C18 #4     0.000
 O3 #5      0.000    C19 #6     0.000    O4 #7      0.000    C20 #8     0.000
 O5 #9      0.000    H1 #10     0.000    C1 #11     0.000    H2 #12     0.000
 C2 #13     0.000    H3 #14     0.000    C3 #15     0.000    H4 #16     0.000
 C4 #17     0.000    H5 #18     0.000    C5 #19     0.000    H6 #20     0.000
 C6 #21     0.000    H7 #22     0.000    C7 #23     0.000    H8 #24     0.000
 C8 #25     0.000    H9 #26     0.000    C9 #27     0.000    H10 #28    0.000
 C10 #29    0.000    H11 #30    0.000    C11 #31    0.000    H12 #32    0.000
 C12 #33    0.000    C13 #34    0.000    C14 #35    0.000    C15 #36    0.000
 C16 #37    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     48.34575
 
 Bond Stretching          4.83569
 Angle Bending           16.38275
 Out-of-Plane Bending     0.02393
 Stretch-Bend            -0.07304
 Bond Torsion
     Rotatable Bonds      0.01194
     Ring Bonds           3.40380
     Total Torsion        3.41573
 Nonbonded
     vdW Repulsion      105.62547
     vdW Attraction     -53.86211
     Net vdW             51.76336
 Electrostatic          -28.00267
 
     RMS gradient =  2.12E-02 Kcal/A
 OPTIMOL>  # anal
 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      H1 #10         6   29     0      0.971    0.973   -0.002     0.001     7.839
 O1 #1      C3 #15         6   37     0      1.363    1.376   -0.013     0.069     5.614
 C17 #2     C18 #4        37   37     0      1.405    1.374    0.031     0.368     5.573
 C17 #2     H10 #28       37    5     0      1.088    1.084    0.004     0.006     5.306
 C17 #2     C16 #37       37   37     0      1.395    1.374    0.021     0.171     5.573
 O2 #3      H2 #12         6   29     0      0.971    0.973   -0.002     0.001     7.839
 O2 #3      C11 #31        6   37     0      1.363    1.376   -0.013     0.068     5.614
 C18 #4     C19 #6        37   37     0      1.399    1.374    0.025     0.234     5.573
 C18 #4     H11 #30       37    5     0      1.088    1.084    0.004     0.007     5.306
 O3 #5      C1 #11         6   37     0      1.374    1.376   -0.002     0.001     5.614
 O3 #5      C13 #34        6   37     0      1.374    1.376   -0.002     0.002     5.614
 C19 #6     H12 #32       37    5     0      1.087    1.084    0.003     0.003     5.306
 C19 #6     C14 #35       37   37     0      1.388    1.374    0.014     0.079     5.573
 O4 #7      C20 #8         6    3     0      1.365    1.355    0.010     0.038     5.801
 O4 #7      C7 #23         6    1     0      1.455    1.418    0.037     0.453     5.047
 C20 #8     O5 #9          3    7     0      1.214    1.222   -0.008     0.057    12.950
 C20 #8     C15 #36        3   37     1      1.455    1.457   -0.002     0.001     4.488
 C1 #11     C2 #13        37   37     0      1.398    1.374    0.024     0.219     5.573
 C1 #11     C6 #21        37   37     0      1.400    1.374    0.026     0.254     5.573
 C2 #13     H3 #14        37    5     0      1.085    1.084    0.001     0.001     5.306
 C2 #13     C3 #15        37   37     0      1.389    1.374    0.015     0.092     5.573
 C3 #15     C4 #17        37   37     0      1.388    1.374    0.014     0.081     5.573
 H4 #16     C4 #17         5   37     0      1.087    1.084    0.003     0.003     5.306
 C4 #17     C5 #19        37   37     0      1.396    1.374    0.022     0.188     5.573
 H5 #18     C5 #19         5   37     0      1.088    1.084    0.004     0.006     5.306
 C5 #19     C6 #21        37   37     0      1.407    1.374    0.033     0.421     5.573
 H6 #20     C9 #27         5   37     0      1.088    1.084    0.004     0.007     5.306
 C6 #21     C7 #23        37    1     0      1.517    1.486    0.031     0.313     4.957
 H7 #22     C10 #29        5   37     0      1.086    1.084    0.002     0.001     5.306
 C7 #23     C8 #25         1   37     0      1.517    1.486    0.031     0.325     4.957
 C7 #23     C14 #35        1   37     0      1.497    1.486    0.011     0.046     4.957
 H8 #24     C12 #33        5   37     0      1.086    1.084    0.002     0.002     5.306
 C8 #25     C9 #27        37   37     0      1.408    1.374    0.034     0.445     5.573
 C8 #25     C13 #34       37   37     0      1.399    1.374    0.025     0.245     5.573
 H9 #26     C16 #37        5   37     0      1.086    1.084    0.002     0.001     5.306
 C9 #27     C10 #29       37   37     0      1.397    1.374    0.023     0.205     5.573
 C10 #29    C11 #31       37   37     0      1.390    1.374    0.016     0.094     5.573
 C11 #31    C12 #33       37   37     0      1.389    1.374    0.015     0.082     5.573
 C12 #33    C13 #34       37   37     0      1.396    1.374    0.022     0.189     5.573
 C14 #35    C15 #36       37   37     0      1.380    1.374    0.006     0.015     5.573
 C15 #36    C16 #37       37   37     0      1.384    1.374    0.010     0.041     5.573

      TOTAL BOND STRAIN ENERGY =     4.8357


 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
 -------------------------------------------------------------------------------------------------
 H1   O1 #1      C3    29    6   37    0     108.813    105.409      3.404      0.180      0.726
 C18  C17 #2     H10   37   37    5    0     119.696    120.571     -0.875      0.010      0.563
 C18  C17 #2     C16   37   37   37    0     120.402    119.977      0.425      0.003      0.669
 H10  C17 #2     C16    5   37   37    0     119.901    120.571     -0.670      0.006      0.563
 H2   O2 #3      C11   29    6   37    0     108.791    105.409      3.382      0.178      0.726
 C17  C18 #4     C19   37   37   37    0     120.765    119.977      0.788      0.009      0.669
 C17  C18 #4     H11   37   37    5    0     119.547    120.571     -1.024      0.013      0.563
 C19  C18 #4     H11   37   37    5    0     119.688    120.571     -0.883      0.010      0.563
 C1   O3 #5      C13   37    6   37    0     118.059    108.967      9.092      2.481      1.462
 C18  C19 #6     H12   37   37    5    0     120.410    120.571     -0.161      0.000      0.563
 C18  C19 #6     C14   37   37   37    0     118.381    119.977     -1.596      0.038      0.669
 H12  C19 #6     C14    5   37   37    0     121.208    120.571      0.637      0.005      0.563
 C20  O4 #7      C7     3    6    1    0     112.352    108.055      4.297      0.362      0.923
 O4   C20 #8     O5     6    3    7    0     126.568    124.425      2.143      0.115      1.155
 O4   C20 #8     C15    6    3   37    1     107.077    102.881      4.196      0.303      0.808
 O5   C20 #8     C15    7    3   37    1     126.354    119.968      6.386      0.627      0.734
 O3   C1 #11     C2     6   37   37    0     115.802    116.495     -0.693      0.010      0.968
 O3   C1 #11     C6     6   37   37    0     123.160    116.495      6.665      0.899      0.968
 C2   C1 #11     C6    37   37   37    0     121.037    119.977      1.060      0.016      0.669
 C1   C2 #13     H3    37   37    5    0     119.375    120.571     -1.196      0.018      0.563
 C1   C2 #13     C3    37   37   37    0     119.417    119.977     -0.560      0.005      0.669
 H3   C2 #13     C3     5   37   37    0     121.207    120.571      0.636      0.005      0.563
 O1   C3 #15     C2     6   37   37    0     121.510    116.495      5.015      0.515      0.968
 O1   C3 #15     C4     6   37   37    0     117.765    116.495      1.270      0.034      0.968
 C2   C3 #15     C4    37   37   37    0     120.725    119.977      0.748      0.008      0.669
 C3   C4 #17     H4    37   37    5    0     120.009    120.571     -0.562      0.004      0.563
 C3   C4 #17     C5    37   37   37    0     119.758    119.977     -0.219      0.001      0.669
 H4   C4 #17     C5     5   37   37    0     120.233    120.571     -0.338      0.001      0.563
 C4   C5 #19     H5    37   37    5    0     118.567    120.571     -2.004      0.050      0.563
 C4   C5 #19     C6    37   37   37    0     120.618    119.977      0.641      0.006      0.669
 H5   C5 #19     C6     5   37   37    0     120.815    120.571      0.244      0.001      0.563
 C1   C6 #21     C5    37   37   37    0     118.441    119.977     -1.536      0.035      0.669
 C1   C6 #21     C7    37   37    1    0     119.063    120.419     -1.356      0.033      0.803
 C5   C6 #21     C7    37   37    1    0     122.452    120.419      2.033      0.072      0.803
 O4   C7 #23     C6     6    1   37    0     108.642    107.978      0.664      0.008      0.878
 O4   C7 #23     C8     6    1   37    0     108.500    107.978      0.522      0.005      0.878
 O4   C7 #23     C14    6    1   37    0     102.533    107.978     -5.445      0.592      0.878
 C6   C7 #23     C8    37    1   37    0     111.984    111.315      0.669      0.010      0.986
 C6   C7 #23     C14   37    1   37    0     112.330    111.315      1.015      0.022      0.986
 C8   C7 #23     C14   37    1   37    0     112.301    111.315      0.986      0.021      0.986
 C7   C8 #25     C9     1   37   37    0     122.460    120.419      2.041      0.072      0.803
 C7   C8 #25     C13    1   37   37    0     119.017    120.419     -1.402      0.035      0.803
 C9   C8 #25     C13   37   37   37    0     118.482    119.977     -1.495      0.033      0.669
 H6   C9 #27     C8     5   37   37    0     120.567    120.571     -0.004      0.000      0.563
 H6   C9 #27     C10    5   37   37    0     118.636    120.571     -1.935      0.047      0.563
 C8   C9 #27     C10   37   37   37    0     120.797    119.977      0.820      0.010      0.669
 H7   C10 #29    C9     5   37   37    0     119.268    120.571     -1.303      0.021      0.563
 H7   C10 #29    C11    5   37   37    0     121.300    120.571      0.729      0.007      0.563
 C9   C10 #29    C11   37   37   37    0     119.432    119.977     -0.545      0.004      0.669
 O2   C11 #31    C10    6   37   37    0     121.418    116.495      4.923      0.497      0.968
 O2   C11 #31    C12    6   37   37    0     117.816    116.495      1.321      0.037      0.968
 C10  C11 #31    C12   37   37   37    0     120.766    119.977      0.789      0.009      0.669
 H8   C12 #33    C11    5   37   37    0     119.933    120.571     -0.638      0.005      0.563
 H8   C12 #33    C13    5   37   37    0     120.357    120.571     -0.214      0.001      0.563
 C11  C12 #33    C13   37   37   37    0     119.707    119.977     -0.270      0.001      0.669
 O3   C13 #34    C8     6   37   37    0     123.226    116.495      6.731      0.916      0.968
 O3   C13 #34    C12    6   37   37    0     115.963    116.495     -0.532      0.006      0.968
 C8   C13 #34    C12   37   37   37    0     120.810    119.977      0.833      0.010      0.669
 C19  C14 #35    C7    37   37    1    0     130.740    120.419     10.321      1.740      0.803
 C19  C14 #35    C15   37   37   37    0     120.133    119.977      0.156      0.000      0.669
 C7   C14 #35    C15    1   37   37    0     109.126    120.419    -11.293      2.422      0.803
 C20  C15 #36    C14    3   37   37    1     108.911    114.475     -5.564      0.563      0.798
 C20  C15 #36    C16    3   37   37    1     128.309    114.475     13.834      3.024      0.798
 C14  C15 #36    C16   37   37   37    0     122.781    119.977      2.804      0.113      0.669
 C17  C16 #37    H9    37   37    5    0     121.427    120.571      0.856      0.009      0.563
 C17  C16 #37    C15   37   37   37    0     117.537    119.977     -2.440      0.089      0.669
 H9   C16 #37    C15    5   37   37    0     121.037    120.571      0.466      0.003      0.563

     TOTAL ANGLE STRAIN ENERGY =    16.3827


 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
 -------------------------------------------------------------------------------------------------
 H1   O1 #1      C3    29    6   37    0     108.813      3.404     -0.002     -0.002      0.130
 C3   O1 #1      H1    37    6   29    0     108.813      3.404     -0.013     -0.027      0.241
 C18  C17 #2     H10   37   37    5    0     119.696     -0.875      0.031     -0.017      0.250
 H10  C17 #2     C18    5   37   37    0     119.696     -0.875      0.004     -0.002      0.279
 C18  C17 #2     C16   37   37   37    0     120.402      0.425      0.031     -0.014     -0.411
 C16  C17 #2     C18   37   37   37    0     120.402      0.425      0.021     -0.009     -0.411
 H10  C17 #2     C16    5   37   37    0     119.901     -0.670      0.004     -0.002      0.279
 C16  C17 #2     H10   37   37    5    0     119.901     -0.670      0.021     -0.009      0.250
 H2   O2 #3      C11   29    6   37    0     108.791      3.382     -0.002     -0.002      0.130
 C11  O2 #3      H2    37    6   29    0     108.791      3.382     -0.013     -0.026      0.241
 C17  C18 #4     C19   37   37   37    0     120.765      0.788      0.031     -0.025     -0.411
 C19  C18 #4     C17   37   37   37    0     120.765      0.788      0.025     -0.020     -0.411
 C17  C18 #4     H11   37   37    5    0     119.547     -1.024      0.031     -0.020      0.250
 H11  C18 #4     C17    5   37   37    0     119.547     -1.024      0.004     -0.003      0.279
 C19  C18 #4     H11   37   37    5    0     119.688     -0.883      0.025     -0.014      0.250
 H11  C18 #4     C19    5   37   37    0     119.688     -0.883      0.004     -0.003      0.279
 C1   O3 #5      C13   37    6   37    0     118.059      9.092     -0.002     -0.010      0.300
 C13  O3 #5      C1    37    6   37    0     118.059      9.092     -0.002     -0.014      0.300
 C18  C19 #6     H12   37   37    5    0     120.410     -0.161      0.025     -0.002      0.250
 H12  C19 #6     C18    5   37   37    0     120.410     -0.161      0.003      0.000      0.279
 C18  C19 #6     C14   37   37   37    0     118.381     -1.596      0.025      0.041     -0.411
 C14  C19 #6     C18   37   37   37    0     118.381     -1.596      0.014      0.023     -0.411
 H12  C19 #6     C14    5   37   37    0     121.208      0.637      0.003      0.001      0.279
 C14  C19 #6     H12   37   37    5    0     121.208      0.637      0.014      0.006      0.250
 C20  O4 #7      C7     3    6    1    0     112.352      4.297      0.010      0.026      0.252
 C7   O4 #7      C20    1    6    3    0     112.352      4.297      0.037     -0.060     -0.153
 O4   C20 #8     O5     6    3    7    0     126.568      2.143      0.010      0.026      0.494
 O5   C20 #8     O4     7    3    6    0     126.568      2.143     -0.008     -0.024      0.578
 O4   C20 #8     C15    6    3   37    2     107.077      4.196      0.010      0.036      0.350
 C15  C20 #8     O4    37    3    6    2     107.077      4.196     -0.002     -0.004      0.175
 O5   C20 #8     C15    7    3   37    2     126.354      6.386     -0.008     -0.088      0.707
 C15  C20 #8     O5    37    3    7    2     126.354      6.386     -0.002      0.000      0.007
 O3   C1 #11     C2     6   37   37    0     115.802     -0.693     -0.002      0.002      0.830
 C2   C1 #11     O3    37   37    6    0     115.802     -0.693      0.024     -0.014      0.339
 O3   C1 #11     C6     6   37   37    0     123.160      6.665     -0.002     -0.021      0.830
 C6   C1 #11     O3    37   37    6    0     123.160      6.665      0.026      0.147      0.339
 C2   C1 #11     C6    37   37   37    0     121.037      1.060      0.024     -0.026     -0.411
 C6   C1 #11     C2    37   37   37    0     121.037      1.060      0.026     -0.028     -0.411
 C1   C2 #13     H3    37   37    5    0     119.375     -1.196      0.024     -0.018      0.250
 H3   C2 #13     C1     5   37   37    0     119.375     -1.196      0.001     -0.001      0.279
 C1   C2 #13     C3    37   37   37    0     119.417     -0.560      0.024      0.014     -0.411
 C3   C2 #13     C1    37   37   37    0     119.417     -0.560      0.015      0.009     -0.411
 H3   C2 #13     C3     5   37   37    0     121.207      0.636      0.001      0.001      0.279
 C3   C2 #13     H3    37   37    5    0     121.207      0.636      0.015      0.006      0.250
 O1   C3 #15     C2     6   37   37    0     121.510      5.015     -0.013     -0.135      0.830
 C2   C3 #15     O1    37   37    6    0     121.510      5.015      0.015      0.066      0.339
 O1   C3 #15     C4     6   37   37    0     117.765      1.270     -0.013     -0.034      0.830
 C4   C3 #15     O1    37   37    6    0     117.765      1.270      0.014      0.016      0.339
 C2   C3 #15     C4    37   37   37    0     120.725      0.748      0.015     -0.012     -0.411
 C4   C3 #15     C2    37   37   37    0     120.725      0.748      0.014     -0.011     -0.411
 C3   C4 #17     H4    37   37    5    0     120.009     -0.562      0.014     -0.005      0.250
 H4   C4 #17     C3     5   37   37    0     120.009     -0.562      0.003     -0.001      0.279
 C3   C4 #17     C5    37   37   37    0     119.758     -0.219      0.014      0.003     -0.411
 C5   C4 #17     C3    37   37   37    0     119.758     -0.219      0.022      0.005     -0.411
 H4   C4 #17     C5     5   37   37    0     120.233     -0.338      0.003     -0.001      0.279
 C5   C4 #17     H4    37   37    5    0     120.233     -0.338      0.022     -0.005      0.250
 C4   C5 #19     H5    37   37    5    0     118.567     -2.004      0.022     -0.028      0.250
 H5   C5 #19     C4     5   37   37    0     118.567     -2.004      0.004     -0.006      0.279
 C4   C5 #19     C6    37   37   37    0     120.618      0.641      0.022     -0.015     -0.411
 C6   C5 #19     C4    37   37   37    0     120.618      0.641      0.033     -0.022     -0.411
 H5   C5 #19     C6     5   37   37    0     120.815      0.244      0.004      0.001      0.279
 C6   C5 #19     H5    37   37    5    0     120.815      0.244      0.033      0.005      0.250
 C1   C6 #21     C5    37   37   37    0     118.441     -1.536      0.026      0.041     -0.411
 C5   C6 #21     C1    37   37   37    0     118.441     -1.536      0.033      0.053     -0.411
 C1   C6 #21     C7    37   37    1    0     119.063     -1.356      0.026     -0.027      0.311
 C7   C6 #21     C1     1   37   37    0     119.063     -1.356      0.031     -0.050      0.485
 C5   C6 #21     C7    37   37    1    0     122.452      2.033      0.033      0.053      0.311
 C7   C6 #21     C5     1   37   37    0     122.452      2.033      0.031      0.076      0.485
 O4   C7 #23     C6     6    1   37    0     108.642      0.664      0.037      0.019      0.310
 C6   C7 #23     O4    37    1    6    0     108.642      0.664      0.031      0.008      0.160
 O4   C7 #23     C8     6    1   37    0     108.500      0.522      0.037      0.015      0.310
 C8   C7 #23     O4    37    1    6    0     108.500      0.522      0.031      0.007      0.160
 O4   C7 #23     C14    6    1   37    0     102.533     -5.445      0.037     -0.155      0.310
 C14  C7 #23     O4    37    1    6    0     102.533     -5.445      0.011     -0.025      0.160
 C6   C7 #23     C8    37    1   37    0     111.984      0.669      0.031      0.015      0.300
 C8   C7 #23     C6    37    1   37    0     111.984      0.669      0.031      0.016      0.300
 C6   C7 #23     C14   37    1   37    0     112.330      1.015      0.031      0.023      0.300
 C14  C7 #23     C6    37    1   37    0     112.330      1.015      0.011      0.009      0.300
 C8   C7 #23     C14   37    1   37    0     112.301      0.986      0.031      0.023      0.300
 C14  C7 #23     C8    37    1   37    0     112.301      0.986      0.011      0.008      0.300
 C7   C8 #25     C9     1   37   37    0     122.460      2.041      0.031      0.077      0.485
 C9   C8 #25     C7    37   37    1    0     122.460      2.041      0.034      0.055      0.311
 C7   C8 #25     C13    1   37   37    0     119.017     -1.402      0.031     -0.053      0.485
 C13  C8 #25     C7    37   37    1    0     119.017     -1.402      0.025     -0.028      0.311
 C9   C8 #25     C13   37   37   37    0     118.482     -1.495      0.034      0.053     -0.411
 C13  C8 #25     C9    37   37   37    0     118.482     -1.495      0.025      0.039     -0.411
 H6   C9 #27     C8     5   37   37    0     120.567     -0.004      0.004      0.000      0.279
 C8   C9 #27     H6    37   37    5    0     120.567     -0.004      0.034      0.000      0.250
 H6   C9 #27     C10    5   37   37    0     118.636     -1.935      0.004     -0.006      0.279
 C10  C9 #27     H6    37   37    5    0     118.636     -1.935      0.023     -0.028      0.250
 C8   C9 #27     C10   37   37   37    0     120.797      0.820      0.034     -0.029     -0.411
 C10  C9 #27     C8    37   37   37    0     120.797      0.820      0.023     -0.020     -0.411
 H7   C10 #29    C9     5   37   37    0     119.268     -1.303      0.002     -0.002      0.279
 C9   C10 #29    H7    37   37    5    0     119.268     -1.303      0.023     -0.019      0.250
 H7   C10 #29    C11    5   37   37    0     121.300      0.729      0.002      0.001      0.279
 C11  C10 #29    H7    37   37    5    0     121.300      0.729      0.016      0.007      0.250
 C9   C10 #29    C11   37   37   37    0     119.432     -0.545      0.023      0.013     -0.411
 C11  C10 #29    C9    37   37   37    0     119.432     -0.545      0.016      0.009     -0.411
 O2   C11 #31    C10    6   37   37    0     121.418      4.923     -0.013     -0.132      0.830
 C10  C11 #31    O2    37   37    6    0     121.418      4.923      0.016      0.065      0.339
 O2   C11 #31    C12    6   37   37    0     117.816      1.321     -0.013     -0.035      0.830
 C12  C11 #31    O2    37   37    6    0     117.816      1.321      0.015      0.016      0.339
 C10  C11 #31    C12   37   37   37    0     120.766      0.789      0.016     -0.013     -0.411
 C12  C11 #31    C10   37   37   37    0     120.766      0.789      0.015     -0.012     -0.411
 H8   C12 #33    C11    5   37   37    0     119.933     -0.638      0.002     -0.001      0.279
 C11  C12 #33    H8    37   37    5    0     119.933     -0.638      0.015     -0.006      0.250
 H8   C12 #33    C13    5   37   37    0     120.357     -0.214      0.002      0.000      0.279
 C13  C12 #33    H8    37   37    5    0     120.357     -0.214      0.022     -0.003      0.250
 C11  C12 #33    C13   37   37   37    0     119.707     -0.270      0.015      0.004     -0.411
 C13  C12 #33    C11   37   37   37    0     119.707     -0.270      0.022      0.006     -0.411
 O3   C13 #34    C8     6   37   37    0     123.226      6.731     -0.002     -0.029      0.830
 C8   C13 #34    O3    37   37    6    0     123.226      6.731      0.025      0.145      0.339
 O3   C13 #34    C12    6   37   37    0     115.963     -0.532     -0.002      0.002      0.830
 C12  C13 #34    O3    37   37    6    0     115.963     -0.532      0.022     -0.010      0.339
 C8   C13 #34    C12   37   37   37    0     120.810      0.833      0.025     -0.022     -0.411
 C12  C13 #34    C8    37   37   37    0     120.810      0.833      0.022     -0.019     -0.411
 C19  C14 #35    C7    37   37    1    0     130.740     10.321      0.014      0.115      0.311
 C7   C14 #35    C19    1   37   37    0     130.740     10.321      0.011      0.144      0.485
 C19  C14 #35    C15   37   37   37    0     120.133      0.156      0.014     -0.002     -0.411
 C15  C14 #35    C19   37   37   37    0     120.133      0.156      0.006     -0.001     -0.411
 C7   C14 #35    C15    1   37   37    0     109.126    -11.293      0.011     -0.157      0.485
 C15  C14 #35    C7    37   37    1    0     109.126    -11.293      0.006     -0.055      0.311
 C20  C15 #36    C14    3   37   37    1     108.911     -5.564     -0.002      0.005      0.179
 C14  C15 #36    C20   37   37    3    1     108.911     -5.564      0.006     -0.019      0.217
 C20  C15 #36    C16    3   37   37    1     128.309     13.834     -0.002     -0.013      0.179
 C16  C15 #36    C20   37   37    3    1     128.309     13.834      0.010      0.077      0.217
 C14  C15 #36    C16   37   37   37    0     122.781      2.804      0.006     -0.018     -0.411
 C16  C15 #36    C14   37   37   37    0     122.781      2.804      0.010     -0.029     -0.411
 C17  C16 #37    H9    37   37    5    0     121.427      0.856      0.021      0.011      0.250
 H9   C16 #37    C17    5   37   37    0     121.427      0.856      0.002      0.001      0.279
 C17  C16 #37    C15   37   37   37    0     117.537     -2.440      0.021      0.053     -0.411
 C15  C16 #37    C17   37   37   37    0     117.537     -2.440      0.010      0.026     -0.411
 H9   C16 #37    C15    5   37   37    0     121.037      0.466      0.002      0.001      0.279
 C15  C16 #37    H9    37   37    5    0     121.037      0.466      0.010      0.003      0.250

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.0730


 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
 --------------------------------------------------------------------------------
 C18  C17  H10  C16 #37       37 37  5 37         0.000       0.000      0.015
 C18  C17  C16  H10 #28       37 37 37  5         0.000       0.000      0.015
 H10  C17  C16  C18 #4         5 37 37 37         0.000       0.000      0.015
 C17  C18  C19  H11 #30       37 37 37  5         0.000       0.000      0.015
 C17  C18  H11  C19 #6        37 37  5 37         0.000       0.000      0.015
 C19  C18  H11  C17 #2        37 37  5 37         0.000       0.000      0.015
 C18  C19  H12  C14 #35       37 37  5 37         0.000       0.000      0.015
 C18  C19  C14  H12 #32       37 37 37  5         0.000       0.000      0.015
 H12  C19  C14  C18 #4         5 37 37 37         0.000       0.000      0.015
 O4   C20  O5   C15 #36        6  3  7 37        -0.267       0.000      0.127
 O4   C20  C15  O5 #9          6  3 37  7         0.225       0.000      0.127
 O5   C20  C15  O4 #7          7  3 37  6        -0.266       0.000      0.127
 O3   C1   C2   C6 #21         6 37 37 37         0.343       0.000      0.048
 O3   C1   C6   C2 #13         6 37 37 37        -0.369       0.000      0.048
 C2   C1   C6   O3 #5         37 37 37  6         0.361       0.000      0.048
 C1   C2   H3   C3 #15        37 37  5 37        -0.358       0.000      0.015
 C1   C2   C3   H3 #14        37 37 37  5         0.358       0.000      0.015
 H3   C2   C3   C1 #11         5 37 37 37        -0.364       0.000      0.015
 O1   C3   C2   C4 #17         6 37 37 37         0.000       0.000      0.048
 O1   C3   C4   C2 #13         6 37 37 37         0.000       0.000      0.048
 C2   C3   C4   O1 #1         37 37 37  6         0.000       0.000      0.048
 C3   C4   H4   C5 #19        37 37  5 37         0.085       0.000      0.015
 C3   C4   C5   H4 #16        37 37 37  5        -0.085       0.000      0.015
 H4   C4   C5   C3 #15         5 37 37 37         0.085       0.000      0.015
 C4   C5   H5   C6 #21        37 37  5 37         0.000       0.000      0.015
 C4   C5   C6   H5 #18        37 37 37  5         0.000       0.000      0.015
 H5   C5   C6   C4 #17         5 37 37 37         0.000       0.000      0.015
 C1   C6   C5   C7 #23        37 37 37  1         2.049       0.004      0.040
 C1   C6   C7   C5 #19        37 37  1 37        -2.061       0.004      0.040
 C5   C6   C7   C1 #11        37 37  1 37         2.135       0.004      0.040
 C7   C8   C9   C13 #34        1 37 37 37         2.085       0.004      0.040
 C7   C8   C13  C9 #27         1 37 37 37        -2.012       0.004      0.040
 C9   C8   C13  C7 #23        37 37 37  1         2.002       0.004      0.040
 H6   C9   C8   C10 #29        5 37 37 37         0.000       0.000      0.015
 H6   C9   C10  C8 #25         5 37 37 37         0.000       0.000      0.015
 C8   C9   C10  H6 #20        37 37 37  5         0.000       0.000      0.015
 H7   C10  C9   C11 #31        5 37 37 37        -0.186       0.000      0.015
 H7   C10  C11  C9 #27         5 37 37 37         0.190       0.000      0.015
 C9   C10  C11  H7 #22        37 37 37  5        -0.186       0.000      0.015
 O2   C11  C10  C12 #33        6 37 37 37         0.060       0.000      0.048
 O2   C11  C12  C10 #29        6 37 37 37        -0.058       0.000      0.048
 C10  C11  C12  O2 #3         37 37 37  6         0.060       0.000      0.048
 H8   C12  C11  C13 #34        5 37 37 37         0.502       0.000      0.015
 H8   C12  C13  C11 #31        5 37 37 37        -0.504       0.000      0.015
 C11  C12  C13  H8 #24        37 37 37  5         0.501       0.000      0.015
 O3   C13  C8   C12 #33        6 37 37 37         0.292       0.000      0.048
 O3   C13  C12  C8 #25         6 37 37 37        -0.272       0.000      0.048
 C8   C13  C12  O3 #5         37 37 37  6         0.285       0.000      0.048
 C19  C14  C7   C15 #36       37 37  1 37         0.000       0.000      0.040
 C19  C14  C15  C7 #23        37 37 37  1         0.000       0.000      0.040
 C7   C14  C15  C19 #6         1 37 37 37         0.000       0.000      0.040
 C20  C15  C14  C16 #37        3 37 37 37         0.077       0.000      0.027
 C20  C15  C16  C14 #35        3 37 37 37        -0.093       0.000      0.027
 C14  C15  C16  C20 #8        37 37 37  3         0.087       0.000      0.027
 C17  C16  H9   C15 #36       37 37  5 37         0.000       0.000      0.015
 C17  C16  C15  H9 #26        37 37 37  5         0.000       0.000      0.015
 H9   C16  C15  C17 #2         5 37 37 37         0.000       0.000      0.015

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0239


 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   C3 #15     C2 #13     C1        6  37  37  37     0    -179.752     0.000   0.000   7.000   0.000
 O1   C3 #15     C2 #13     H3        6  37  37   5     0      -0.170     0.000   0.000   7.000   0.000
 O1   C3 #15     C4 #17     H4        6  37  37   5     0       0.113     0.000   0.000   7.000   0.000
 O1   C3 #15     C4 #17     C5        6  37  37  37     0    -179.790     0.000   0.000   7.000   0.000
 C17  C18 #4     C19 #6     H12      37  37  37   5     0     179.965     0.000   0.000   7.000   0.000
 C17  C18 #4     C19 #6     C14      37  37  37  37     0       0.015     0.000   0.000   7.000   0.000
 C17  C16 #37    C15 #36    C20      37  37  37   3     0     179.903     0.000   0.000   7.000   0.000
 C17  C16 #37    C15 #36    C14      37  37  37  37     0       0.014     0.000   0.000   7.000   0.000
 O2   C11 #31    C10 #29    H7        6  37  37   5     0      -0.063     0.000   0.000   7.000   0.000
 O2   C11 #31    C10 #29    C9        6  37  37  37     0     179.719     0.000   0.000   7.000   0.000
 O2   C11 #31    C12 #33    H8        6  37  37   5     0       0.242     0.000   0.000   7.000   0.000
 O2   C11 #31    C12 #33    C13       6  37  37  37     0     179.664     0.000   0.000   7.000   0.000
 C18  C17 #2     C16 #37    H9       37  37  37   5     0    -179.977     0.000   0.000   7.000   0.000
 C18  C17 #2     C16 #37    C15      37  37  37  37     0      -0.017     0.000   0.000   7.000   0.000
 C18  C19 #6     C14 #35    C7       37  37  37   1     0     179.970     0.000   0.000   7.000   0.000
 C18  C19 #6     C14 #35    C15      37  37  37  37     0      -0.018     0.000   0.000   7.000   0.000
 O3   C1 #11     C2 #13     H3        6  37  37   5     0       0.107     0.000   0.000   7.000   0.000
 O3   C1 #11     C2 #13     C3        6  37  37  37     0     179.697     0.000   0.000   7.000   0.000
 O3   C1 #11     C6 #21     C5        6  37  37  37     0    -179.713     0.000   0.000   7.000   0.000
 O3   C1 #11     C6 #21     C7        6  37  37   1     0       2.631     0.015   0.000   7.000   0.000
 O3   C13 #34    C8 #25     C7        6  37  37   1     0      -2.838     0.017   0.000   7.000   0.000
 O3   C13 #34    C8 #25     C9        6  37  37  37     0     179.452     0.001   0.000   7.000   0.000
 O3   C13 #34    C12 #33    H8        6  37  37   5     0       0.003     0.000   0.000   7.000   0.000
 O3   C13 #34    C12 #33    C11       6  37  37  37     0    -179.416     0.001   0.000   7.000   0.000
 C19  C18 #4     C17 #2     H10      37  37  37   5     0    -179.955     0.000   0.000   7.000   0.000
 C19  C18 #4     C17 #2     C16      37  37  37  37     0       0.002     0.000   0.000   7.000   0.000
 C19  C14 #35    C7 #23     O4       37  37   1   6     0     179.980     0.000   0.000   0.000   0.150
 C19  C14 #35    C7 #23     C6       37  37   1  37     0     -63.577     0.002   0.000   0.000   0.200
 C19  C14 #35    C7 #23     C8       37  37   1  37     0      63.715     0.002   0.000   0.000   0.200
 C19  C14 #35    C15 #36    C20      37  37  37   3     0    -179.904     0.000   0.000   7.000   0.000
 C19  C14 #35    C15 #36    C16      37  37  37  37     0       0.004     0.000   0.000   7.000   0.000
 O4   C20 #8     C15 #36    C14       6   3  37  37     1      -0.142     0.000   0.000   1.743   0.000
 O4   C20 #8     C15 #36    C16       6   3  37  37     1     179.957     0.000   0.000   1.743   0.000
 O4   C7 #23     C6 #21     C1        6   1  37  37     0    -139.976     0.113   0.000   0.000   0.150
 O4   C7 #23     C6 #21     C5        6   1  37  37     0      42.466     0.029   0.000   0.000   0.150
 O4   C7 #23     C8 #25     C9        6   1  37  37     0     -42.229     0.030   0.000   0.000   0.150
 O4   C7 #23     C8 #25     C13       6   1  37  37     0     140.156     0.112   0.000   0.000   0.150
 O4   C7 #23     C14 #35    C15       6   1  37  37     5      -0.031     0.000   0.000   0.000   0.000
 C20  O4 #7      C7 #23     C6        3   6   1  37     0    -119.123     0.200   0.000   0.000   0.200
 C20  O4 #7      C7 #23     C8        3   6   1  37     0     118.906     0.200   0.000   0.000   0.200
 C20  O4 #7      C7 #23     C14       3   6   1  37     5      -0.061     0.400   0.000  -0.200   0.400
 C20  C15 #36    C14 #35    C7        3  37  37   1     5       0.106     0.000   0.000   6.000   0.000
 C20  C15 #36    C16 #37    H9        3  37  37   5     0      -0.136     0.000   0.000   7.000   0.000
 O5   C20 #8     O4 #7      C7        7   3   6   1     0    -179.596     0.000   0.682   7.184  -0.935
 O5   C20 #8     C15 #36    C14       7   3  37  37     1     179.579     0.000   0.000   2.256   0.000
 O5   C20 #8     C15 #36    C16       7   3  37  37     1      -0.322     0.000   0.000   2.256   0.000
 H1   O1 #1      C3 #15     C2       29   6  37  37     0       1.892     0.003   0.000   2.801   0.000
 H1   O1 #1      C3 #15     C4       29   6  37  37     0    -178.073     0.003   0.000   2.801   0.000
 C1   O3 #5      C13 #34    C8       37   6  37  37     0     -16.451     0.257   0.000   3.200   0.000
 C1   O3 #5      C13 #34    C12      37   6  37  37     0     163.874     0.247   0.000   3.200   0.000
 C1   C2 #13     C3 #15     C4       37  37  37  37     0       0.213     0.000   0.000   7.000   0.000
 C1   C6 #21     C5 #19     C4       37  37  37  37     0      -0.253     0.000   0.000   7.000   0.000
 C1   C6 #21     C5 #19     H5       37  37  37   5     0     179.809     0.000   0.000   7.000   0.000
 C1   C6 #21     C7 #23     C8       37  37   1  37     0     -20.153     0.149   0.000   0.000   0.200
 C1   C6 #21     C7 #23     C14      37  37   1  37     0     107.308     0.179   0.000   0.000   0.200
 H2   O2 #3      C11 #31    C10      29   6  37  37     0       1.796     0.003   0.000   2.801   0.000
 H2   O2 #3      C11 #31    C12      29   6  37  37     0    -178.136     0.003   0.000   2.801   0.000
 C2   C1 #11     O3 #5      C13      37  37   6  37     0    -163.853     0.247   0.000   3.200   0.000
 C2   C1 #11     C6 #21     C5       37  37  37  37     0       0.718     0.001   0.000   7.000   0.000
 C2   C1 #11     C6 #21     C7       37  37  37   1     0    -176.938     0.020   0.000   7.000   0.000
 C2   C3 #15     C4 #17     H4       37  37  37   5     0    -179.853     0.000   0.000   7.000   0.000
 C2   C3 #15     C4 #17     C5       37  37  37  37     0       0.244     0.000   0.000   7.000   0.000
 H3   C2 #13     C1 #11     C6        5  37  37  37     0     179.707     0.000   0.000   7.000   0.000
 H3   C2 #13     C3 #15     C4        5  37  37  37     0     179.795     0.000   0.000   7.000   0.000
 C3   C2 #13     C1 #11     C6       37  37  37  37     0      -0.704     0.001   0.000   7.000   0.000
 C3   C4 #17     C5 #19     H5       37  37  37   5     0     179.717     0.000   0.000   7.000   0.000
 C3   C4 #17     C5 #19     C6       37  37  37  37     0      -0.222     0.000   0.000   7.000   0.000
 H4   C4 #17     C5 #19     H5        5  37  37   5     0      -0.185     0.000   0.000   7.000   0.000
 H4   C4 #17     C5 #19     C6        5  37  37  37     0     179.876     0.000   0.000   7.000   0.000
 C4   C5 #19     C6 #21     C7       37  37  37   1     0     177.319     0.015   0.000   7.000   0.000
 H5   C5 #19     C6 #21     C7        5  37  37   1     0      -2.619     0.015   0.000   7.000   0.000
 C5   C6 #21     C7 #23     C8       37  37   1  37     0     162.290     0.040   0.000   0.000   0.200
 C5   C6 #21     C7 #23     C14      37  37   1  37     0     -70.249     0.014   0.000   0.000   0.200
 H6   C9 #27     C8 #25     C7        5  37  37   1     0       2.625     0.015   0.000   7.000   0.000
 H6   C9 #27     C8 #25     C13       5  37  37  37     0    -179.748     0.000   0.000   7.000   0.000
 H6   C9 #27     C10 #29    H7        5  37  37   5     0       0.148     0.000   0.000   7.000   0.000
 H6   C9 #27     C10 #29    C11       5  37  37  37     0    -179.639     0.000   0.000   7.000   0.000
 C6   C1 #11     O3 #5      C13      37  37   6  37     0      16.557     0.260   0.000   3.200   0.000
 C6   C7 #23     C8 #25     C9       37   1  37  37     0    -162.135     0.041   0.000   0.000   0.200
 C6   C7 #23     C8 #25     C13      37   1  37  37     0      20.250     0.149   0.000   0.000   0.200
 C6   C7 #23     C14 #35    C15      37   1  37  37     0     116.412     0.198   0.000   0.000   0.200
 H7   C10 #29    C9 #27     C8        5  37  37  37     0    -179.861     0.000   0.000   7.000   0.000
 H7   C10 #29    C11 #31    C12       5  37  37  37     0     179.867     0.000   0.000   7.000   0.000
 C7   O4 #7      C20 #8     C15       1   6   3  37     2       0.125     0.000   0.000   5.500   0.000
 C7   C8 #25     C9 #27     C10       1  37  37  37     0    -177.366     0.015   0.000   7.000   0.000
 C7   C8 #25     C13 #34    C12       1  37  37  37     0     176.822     0.022   0.000   7.000   0.000
 C7   C14 #35    C19 #6     H12       1  37  37   5     0       0.021     0.000   0.000   7.000   0.000
 C7   C14 #35    C15 #36    C16       1  37  37  37     0    -179.987     0.000   0.000   7.000   0.000
 H8   C12 #33    C11 #31    C10       5  37  37  37     0    -179.690     0.000   0.000   7.000   0.000
 H8   C12 #33    C13 #34    C8        5  37  37  37     0    -179.680     0.000   0.000   7.000   0.000
 C8   C7 #23     C14 #35    C15      37   1  37  37     0    -116.296     0.198   0.000   0.000   0.200
 C8   C9 #27     C10 #29    C11      37  37  37  37     0       0.352     0.000   0.000   7.000   0.000
 C8   C13 #34    C12 #33    C11      37  37  37  37     0       0.900     0.002   0.000   7.000   0.000
 H9   C16 #37    C17 #2     H10       5  37  37   5     0      -0.020     0.000   0.000   7.000   0.000
 H9   C16 #37    C15 #36    C14       5  37  37  37     0     179.975     0.000   0.000   7.000   0.000
 C9   C8 #25     C7 #23     C14      37  37   1  37     0      70.388     0.014   0.000   0.000   0.200
 C9   C8 #25     C13 #34    C12      37  37  37  37     0      -0.889     0.002   0.000   7.000   0.000
 C9   C10 #29    C11 #31    C12      37  37  37  37     0      -0.352     0.000   0.000   7.000   0.000
 H10  C17 #2     C18 #4     H11       5  37  37   5     0       0.000     0.000   0.000   7.000   0.000
 H10  C17 #2     C16 #37    C15       5  37  37  37     0     179.941     0.000   0.000   7.000   0.000
 C10  C9 #27     C8 #25     C13      37  37  37  37     0       0.261     0.000   0.000   7.000   0.000
 C10  C11 #31    C12 #33    C13      37  37  37  37     0      -0.268     0.000   0.000   7.000   0.000
 H11  C18 #4     C17 #2     C16       5  37  37  37     0     179.958     0.000   0.000   7.000   0.000
 H11  C18 #4     C19 #6     H12       5  37  37   5     0       0.009     0.000   0.000   7.000   0.000
 H11  C18 #4     C19 #6     C14       5  37  37  37     0    -179.940     0.000   0.000   7.000   0.000
 H12  C19 #6     C14 #35    C15       5  37  37  37     0    -179.968     0.000   0.000   7.000   0.000
 C13  C8 #25     C7 #23     C14      37  37   1  37     0    -107.227     0.178   0.000   0.000   0.200

   TOTAL TORSION STRAIN ENERGY =     3.4157


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

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    23.773    51.763   105.625   -53.862   -28.003     0.012

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C19 #6     O3 #5       4.015   -0.062    0.048   -0.110    2.022  3.936  0.063 
 O4 #7      O3 #5       4.123   -0.047    0.011   -0.058    5.647  3.558  0.076 
 O4 #7      C19 #6      3.675   -0.047    0.149   -0.196    4.313  3.936  0.063 
 C20 #8     C17 #2      3.775   -0.042    0.186   -0.228   -6.191  4.095  0.067 
 C20 #8     C18 #4      4.185   -0.065    0.051   -0.116   -7.454  4.095  0.067 
 C20 #8     C19 #6      3.624    0.008    0.304   -0.297   -6.444  4.095  0.067 
 O5 #9      C17 #2      4.406   -0.043    0.013   -0.056    6.372  3.916  0.061 
 C1 #11     O1 #1       3.666   -0.046    0.153   -0.199   -2.944  3.936  0.063 
 C1 #11     C19 #6      3.855   -0.040    0.195   -0.235   -1.052  4.193  0.068 
 C1 #11     O4 #7       3.614   -0.036    0.182   -0.219   -2.411  3.936  0.063 
 C1 #11     C20 #8      4.691   -0.043    0.011   -0.055    3.662  4.095  0.067 
 C2 #13     H1 #10      2.417    0.942    1.513   -0.571   -6.813  3.403  0.031 
 H3 #14     O1 #1       2.674    0.191    0.481   -0.290   -7.302  3.325  0.035 
 H3 #14     O3 #5       2.545    0.416    0.815   -0.399   -2.375  3.325  0.035 
 H3 #14     H1 #10      2.268    0.095    0.259   -0.163    9.671  2.792  0.021 
 C3 #15     O3 #5       3.628   -0.039    0.174   -0.213   -0.922  3.936  0.063 
 H4 #16     O1 #1       2.581    0.340    0.705   -0.365   -7.562  3.325  0.035 
 H4 #16     C1 #11      3.872   -0.024    0.019   -0.043    1.048  3.793  0.025 
 H4 #16     C2 #13      3.397   -0.004    0.097   -0.101   -1.626  3.793  0.025 
 C4 #17     O3 #5       4.158   -0.057    0.031   -0.088    1.953  3.936  0.063 
 C4 #17     O4 #7       4.249   -0.053    0.023   -0.076    4.982  3.936  0.063 
 C4 #17     H1 #10      3.164   -0.022    0.078   -0.101   -5.231  3.403  0.031 
 C4 #17     C1 #11      2.785    4.091    5.983   -1.892   -1.087  4.193  0.068 
 C4 #17     H3 #14      3.403   -0.005    0.095   -0.100   -1.623  3.793  0.025 
 H5 #18     O4 #7       2.673    0.192    0.483   -0.291   -7.865  3.325  0.035 
 H5 #18     C20 #8      3.014    0.080    0.265   -0.185   10.304  3.633  0.027 
 H5 #18     C1 #11      3.408   -0.005    0.093   -0.099    0.891  3.793  0.025 
 H5 #18     C2 #13      3.879   -0.024    0.018   -0.042   -1.902  3.793  0.025 
 H5 #18     C3 #15      3.385   -0.002    0.101   -0.103    0.897  3.793  0.025 
 H5 #18     H4 #16      2.464    0.063    0.208   -0.145    2.229  2.970  0.022 
 C5 #19     O1 #1       3.637   -0.041    0.169   -0.210    5.396  3.936  0.063 
 C5 #19     O3 #5       3.697   -0.051    0.138   -0.189    1.645  3.936  0.063 
 C5 #19     C19 #6      3.977   -0.059    0.132   -0.192    1.855  4.193  0.068 
 C5 #19     O4 #7       2.896    1.247    2.160   -0.913    5.453  3.936  0.063 
 C5 #19     C20 #8      3.587    0.027    0.344   -0.317   -8.679  4.095  0.067 
 C5 #19     O5 #9       4.452   -0.041    0.011   -0.052    6.307  3.916  0.061 
 C5 #19     C2 #13      2.791    4.009    5.876   -1.867    1.972  4.193  0.068 
 C5 #19     H3 #14      3.876   -0.024    0.019   -0.043   -1.903  3.793  0.025 
 H6 #20     O4 #7       2.664    0.204    0.501   -0.297   -7.891  3.325  0.035 
 H6 #20     C20 #8      3.002    0.088    0.278   -0.190   10.344  3.633  0.027 
 C6 #21     O1 #1       4.165   -0.056    0.030   -0.087    6.020  3.936  0.063 
 C6 #21     C18 #4      4.526   -0.057    0.025   -0.082    1.562  4.193  0.068 
 C6 #21     C19 #6      3.262    0.633    1.324   -0.691    1.619  4.193  0.068 
 C6 #21     C20 #8      3.386    0.210    0.670   -0.460   -6.592  4.095  0.067 
 C6 #21     O5 #9       4.463   -0.041    0.011   -0.052    6.019  3.916  0.061 
 C6 #21     H3 #14      3.411   -0.006    0.092   -0.098   -1.549  3.793  0.025 
 C6 #21     C3 #15      2.802    3.860    5.682   -1.821   -1.034  4.193  0.068 
 C6 #21     H4 #16      3.421   -0.007    0.089   -0.096   -1.545  3.793  0.025 
 H7 #22     O2 #3       2.675    0.190    0.480   -0.290   -7.301  3.325  0.035 
 H7 #22     H2 #12      2.267    0.096    0.260   -0.164    9.675  2.792  0.021 
 H7 #22     H6 #20      2.450    0.072    0.222   -0.151    2.242  2.970  0.022 
 C7 #23     C17 #2      4.253   -0.062    0.038   -0.100   -8.224  4.075  0.067 
 C7 #23     C18 #4      3.844   -0.056    0.139   -0.195   -6.816  4.075  0.067 
 C7 #23     O3 #5       2.894    0.771    1.526   -0.755   -9.917  3.771  0.068 
 C7 #23     O5 #9       3.516   -0.053    0.148   -0.202  -28.286  3.747  0.067 
 C7 #23     C2 #13      3.811   -0.051    0.154   -0.206   -6.874  4.075  0.067 
 C7 #23     C3 #15      4.317   -0.060    0.032   -0.091    4.457  4.075  0.067 
 C7 #23     C4 #17      3.841   -0.055    0.140   -0.196   -6.822  4.075  0.067 
 C7 #23     H5 #18      2.800    0.261    0.546   -0.286    9.312  3.599  0.028 
 C7 #23     H6 #20      2.798    0.264    0.552   -0.287    9.321  3.599  0.028 
 H8 #24     O2 #3       2.580    0.341    0.707   -0.365   -7.564  3.325  0.035 
 H8 #24     O3 #5       2.564    0.374    0.755   -0.380   -2.358  3.325  0.035 
 H8 #24     C1 #11      3.909   -0.024    0.017   -0.040    1.038  3.793  0.025 
 C8 #25     O2 #3       4.164   -0.056    0.030   -0.087    6.022  3.936  0.063 
 C8 #25     C18 #4      4.526   -0.057    0.025   -0.082    1.562  4.193  0.068 
 C8 #25     C19 #6      3.263    0.630    1.320   -0.690    1.618  4.193  0.068 
 C8 #25     C20 #8      3.383    0.214    0.677   -0.463   -6.598  4.095  0.067 
 C8 #25     O5 #9       4.455   -0.041    0.011   -0.052    6.029  3.916  0.061 
 C8 #25     C1 #11      2.808    3.778    5.574   -1.796   -1.032  4.193  0.068 
 C8 #25     C2 #13      4.196   -0.068    0.067   -0.135    1.683  4.193  0.068 
 C8 #25     C5 #19      3.826   -0.033    0.214   -0.247    1.383  4.193  0.068 
 C8 #25     H7 #22      3.416   -0.007    0.091   -0.097   -1.547  3.793  0.025 
 C8 #25     H8 #24      3.415   -0.006    0.091   -0.097   -1.547  3.793  0.025 
 H9 #26     C18 #4      3.423   -0.007    0.089   -0.096   -1.614  3.793  0.025 
 H9 #26     C19 #6      3.912   -0.024    0.016   -0.040   -1.886  3.793  0.025 
 H9 #26     C20 #8      2.854    0.221    0.484   -0.263    8.155  3.633  0.027 
 H9 #26     O5 #9       2.878    0.013    0.182   -0.169   -9.696  3.280  0.036 
 C9 #27     O2 #3       3.665   -0.046    0.154   -0.200    5.355  3.936  0.063 
 C9 #27     O3 #5       3.698   -0.051    0.138   -0.188    1.645  3.936  0.063 
 C9 #27     C19 #6      3.981   -0.060    0.131   -0.190    1.854  4.193  0.068 
 C9 #27     O4 #7       2.892    1.265    2.184   -0.920    5.460  3.936  0.063 
 C9 #27     C20 #8      3.581    0.030    0.351   -0.320   -8.694  4.095  0.067 
 C9 #27     O5 #9       4.437   -0.042    0.012   -0.054    6.328  3.916  0.061 
 C9 #27     C1 #11      4.205   -0.068    0.065   -0.133   -0.966  4.193  0.068 
 C9 #27     C6 #21      3.826   -0.033    0.213   -0.246    1.383  4.193  0.068 
 C9 #27     H8 #24      3.873   -0.024    0.019   -0.043   -1.905  3.793  0.025 
 H10 #28    C19 #6      3.418   -0.007    0.090   -0.097   -1.616  3.793  0.025 
 H10 #28    H9 #26      2.504    0.043    0.174   -0.131    2.194  2.970  0.022 
 C10 #29    O3 #5       4.163   -0.056    0.030   -0.087    1.951  3.936  0.063 
 C10 #29    O4 #7       4.247   -0.053    0.023   -0.076    4.984  3.936  0.063 
 C10 #29    H2 #12      2.415    0.951    1.525   -0.574   -6.819  3.403  0.031 
 C10 #29    C7 #23      3.845   -0.056    0.139   -0.195   -6.815  4.075  0.067 
 C10 #29    H8 #24      3.396   -0.004    0.097   -0.101   -1.626  3.793  0.025 
 H11 #30    H10 #28     2.481    0.054    0.193   -0.139    2.214  2.970  0.022 
 C11 #31    O3 #5       3.629   -0.039    0.173   -0.213   -0.921  3.936  0.063 
 C11 #31    C1 #11      4.749   -0.047    0.013   -0.060    0.471  4.193  0.068 
 C11 #31    H6 #20      3.385   -0.002    0.101   -0.103    0.897  3.793  0.025 
 C11 #31    C7 #23      4.317   -0.060    0.032   -0.091    4.457  4.075  0.067 
 C11 #31    C8 #25      2.801    3.874    5.700   -1.826   -1.034  4.193  0.068 
 H12 #32    C17 #2      3.423   -0.008    0.088   -0.096   -1.614  3.793  0.025 
 H12 #32    O3 #5       3.412   -0.034    0.025   -0.060   -2.374  3.325  0.035 
 H12 #32    C1 #11      3.450   -0.011    0.080   -0.091    1.174  3.793  0.025 
 H12 #32    C6 #21      3.271    0.023    0.152   -0.129   -2.153  3.793  0.025 
 H12 #32    C7 #23      2.936    0.117    0.327   -0.211    8.890  3.599  0.028 
 H12 #32    C8 #25      3.272    0.023    0.151   -0.128   -2.151  3.793  0.025 
 H12 #32    H11 #30     2.488    0.050    0.187   -0.136    2.208  2.970  0.022 
 C12 #33    C1 #11      3.591    0.083    0.454   -0.372   -0.846  4.193  0.068 
 C12 #33    H2 #12      3.164   -0.022    0.078   -0.101   -5.230  3.403  0.031 
 C12 #33    C2 #13      4.645   -0.051    0.018   -0.069    1.591  4.193  0.068 
 C12 #33    H6 #20      3.875   -0.024    0.019   -0.043   -1.904  3.793  0.025 
 C12 #33    C6 #21      4.194   -0.068    0.068   -0.135    1.684  4.193  0.068 
 C12 #33    H7 #22      3.405   -0.005    0.094   -0.099   -1.622  3.793  0.025 
 C12 #33    C7 #23      3.808   -0.051    0.156   -0.207   -6.880  4.075  0.067 
 C12 #33    C9 #27      2.786    4.076    5.963   -1.887    1.976  4.193  0.068 
 C13 #34    O2 #3       3.637   -0.041    0.169   -0.210   -2.968  3.936  0.063 
 C13 #34    C19 #6      3.854   -0.040    0.195   -0.235   -1.053  4.193  0.068 
 C13 #34    O4 #7       3.613   -0.036    0.183   -0.219   -2.412  3.936  0.063 
 C13 #34    C20 #8      4.689   -0.044    0.011   -0.055    3.664  4.095  0.067 
 C13 #34    C2 #13      3.591    0.083    0.454   -0.372   -0.846  4.193  0.068 
 C13 #34    H3 #14      3.890   -0.024    0.018   -0.042    1.043  3.793  0.025 
 C13 #34    C3 #15      4.748   -0.047    0.013   -0.060    0.471  4.193  0.068 
 C13 #34    C5 #19      4.204   -0.068    0.066   -0.133   -0.966  4.193  0.068 
 C13 #34    H6 #20      3.407   -0.005    0.093   -0.099    0.891  3.793  0.025 
 C13 #34    C6 #21      2.808    3.785    5.583   -1.798   -1.032  4.193  0.068 
 C13 #34    H7 #22      3.877   -0.024    0.019   -0.043    1.046  3.793  0.025 
 C13 #34    C10 #29     2.791    4.008    5.875   -1.867   -1.085  4.193  0.068 
 C13 #34    H12 #32     3.450   -0.011    0.080   -0.091    1.174  3.793  0.025 
 C14 #35    C17 #2      2.777    4.204    6.130   -1.926    1.896  4.193  0.068 
 C14 #35    O3 #5       3.813   -0.060    0.094   -0.154    2.035  3.936  0.063 
 C14 #35    O5 #9       3.477    0.002    0.266   -0.264    5.776  3.916  0.061 
 C14 #35    C1 #11      3.474    0.204    0.664   -0.460   -0.837  4.193  0.068 
 C14 #35    C2 #13      4.662   -0.051    0.017   -0.068    1.517  4.193  0.068 
 C14 #35    C4 #17      4.466   -0.060    0.030   -0.090    1.583  4.193  0.068 
 C14 #35    H5 #18      3.194    0.050    0.200   -0.150   -2.203  3.793  0.025 
 C14 #35    C5 #19      3.207    0.808    1.578   -0.770    1.646  4.193  0.068 
 C14 #35    H6 #20      3.193    0.050    0.201   -0.150   -2.204  3.793  0.025 
 C14 #35    H9 #26      3.408   -0.005    0.093   -0.099   -1.550  3.793  0.025 
 C14 #35    C9 #27      3.209    0.801    1.568   -0.767    1.645  4.193  0.068 
 C14 #35    H10 #28     3.865   -0.024    0.019   -0.043   -1.826  3.793  0.025 
 C14 #35    C10 #29     4.470   -0.060    0.030   -0.089    1.581  4.193  0.068 
 C14 #35    H11 #30     3.383   -0.002    0.102   -0.104   -1.562  3.793  0.025 
 C14 #35    C12 #33     4.657   -0.051    0.017   -0.068    1.519  4.193  0.068 
 C14 #35    C13 #34     3.473    0.206    0.667   -0.461   -0.837  4.193  0.068 
 C15 #36    C18 #4      2.746    4.680    6.749   -2.069   -1.152  4.193  0.068 
 C15 #36    C1 #11      4.617   -0.053    0.019   -0.072    0.506  4.193  0.068 
 C15 #36    H5 #18      3.307    0.014    0.134   -0.120    1.279  3.793  0.025 
 C15 #36    C5 #19      3.741   -0.005    0.280   -0.285   -1.133  4.193  0.068 
 C15 #36    H6 #20      3.303    0.014    0.135   -0.121    1.280  3.793  0.025 
 C15 #36    C6 #21      3.417    0.288    0.800   -0.512   -0.889  4.193  0.068 
 C15 #36    C8 #25      3.416    0.289    0.802   -0.513   -0.889  4.193  0.068 
 C15 #36    C9 #27      3.741   -0.005    0.281   -0.285   -1.133  4.193  0.068 
 C15 #36    H10 #28     3.370    0.001    0.107   -0.106    0.942  3.793  0.025 
 C15 #36    H11 #30     3.835   -0.024    0.021   -0.046    1.105  3.793  0.025 
 C15 #36    H12 #32     3.391   -0.003    0.099   -0.102    0.936  3.793  0.025 
 C15 #36    C13 #34     4.615   -0.053    0.019   -0.072    0.506  4.193  0.068 
 C16 #37    C19 #6      2.827    3.542    5.265   -1.723    1.948  4.193  0.068 
 C16 #37    O4 #7       3.617   -0.037    0.181   -0.218    4.381  3.936  0.063 
 C16 #37    O5 #9       3.035    0.601    1.237   -0.636    6.903  3.916  0.061 
 C16 #37    C5 #19      4.830   -0.043    0.011   -0.054    1.531  4.193  0.068 
 C16 #37    C6 #21      4.652   -0.051    0.018   -0.069    1.520  4.193  0.068 
 C16 #37    C7 #23      3.676   -0.020    0.240   -0.260   -7.123  4.075  0.067 
 C16 #37    C8 #25      4.652   -0.051    0.018   -0.069    1.520  4.193  0.068 
 C16 #37    C9 #27      4.830   -0.043    0.011   -0.054    1.531  4.193  0.068 
 C16 #37    H11 #30     3.411   -0.006    0.092   -0.098   -1.619  3.793  0.025 
 C16 #37    H12 #32     3.914   -0.024    0.016   -0.040   -1.885  3.793  0.025 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


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

 New Subject Molecule:
                                                                       9832115511

 
 
 New Structure Name/Conformational Index: CUGBEL

 RING  1 HAS   2 SUBRINGS
      PI PAIR ON SP2-N          10
 SUBRING  1 has  6 PI electrons
 SUBRING  2 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>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 C1 #1         2    C2 #2         2    C3 #3         2    C4 #4         1
 C5 #5         1    C6 #6         1    C7 #7         1    C8 #8         2
 C9 #9         3    N10 #10      10    O11 #11       6    C12 #12       1
 C13 #13       1    C14 #14       4    N15 #15      42    O16 #16       7
 H4 #17        5    H41 #18       5    H5 #19        5    H51 #20       5
 H6 #21        5    H61 #22       5    H7 #23        5    H71 #24       5
 H10 #25      28    H12 #26       5    H121 #27      5    H13 #28       5
 H131 #29      5    H132 #30      5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 C1 #1       C=C    C2 #2       C=C    C3 #3       C=C    C4 #4       CR  
 C5 #5       CR     C6 #6       CR     C7 #7       CR     C8 #8       C=C 
 C9 #9       C=ON   N10 #10     NC=O   O11 #11     OC=C   C12 #12     CR  
 C13 #13     CR     C14 #14     CSP    N15 #15     NSP    O16 #16     O=CN
 H4 #17      HC     H41 #18     HC     H5 #19      HC     H51 #20     HC  
 H6 #21      HC     H61 #22     HC     H7 #23      HC     H71 #24     HC  
 H10 #25     HNCO   H12 #26     HC     H121 #27    HC     H13 #28     HC  
 H131 #29    HC     H132 #30    HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 C1 #1      0.186    C2 #2      0.065    C3 #3     -0.138    C4 #4      0.138
 C5 #5      0.000    C6 #6      0.000    C7 #7      0.138    C8 #8     -0.124
 C9 #9      0.616    N10 #10   -0.539    O11 #11   -0.357    C12 #12    0.280
 C13 #13    0.000    C14 #14    0.492    N15 #15   -0.557    O16 #16   -0.570
 H4 #17     0.000    H41 #18    0.000    H5 #19     0.000    H51 #20    0.000
 H6 #21     0.000    H61 #22    0.000    H7 #23     0.000    H71 #24    0.000
 H10 #25    0.370    H12 #26    0.000    H121 #27   0.000    H13 #28    0.000
 H131 #29   0.000    H132 #30   0.000
 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    C8 #8      0.000
 C9 #9      0.000    N10 #10    0.000    O11 #11    0.000    C12 #12    0.000
 C13 #13    0.000    C14 #14    0.000    N15 #15    0.000    O16 #16    0.000
 H4 #17     0.000    H41 #18    0.000    H5 #19     0.000    H51 #20    0.000
 H6 #21     0.000    H61 #22    0.000    H7 #23     0.000    H71 #24    0.000
 H10 #25    0.000    H12 #26    0.000    H121 #27   0.000    H13 #28    0.000
 H131 #29   0.000    H132 #30   0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     -6.31517
 
 Bond Stretching          2.23390
 Angle Bending            5.28144
 Out-of-Plane Bending     0.01079
 Stretch-Bend             0.26140
 Bond Torsion
     Rotatable Bonds      2.40160
     Ring Bonds          -9.33005
     Total Torsion       -6.92845
 Nonbonded
     vdW Repulsion       55.42788
     vdW Attraction     -30.36745
     Net vdW             25.06043
 Electrostatic          -32.23469
 
     RMS gradient =  2.59E-02 Kcal/A
 OPTIMOL>  # anal
 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          2    2     0      1.347    1.333    0.014     0.134     9.505
 C1 #1      N10 #10        2   10     0      1.367    1.362    0.005     0.010     6.329
 C1 #1      O11 #11        2    6     0      1.375    1.373    0.002     0.001     5.520
 C2 #2      C3 #3          2    2     1      1.469    1.430    0.039     0.533     5.310
 C2 #2      C14 #14        2    4     1      1.428    1.415    0.013     0.066     5.657
 C3 #3      C4 #4          2    1     0      1.515    1.482    0.033     0.332     4.539
 C3 #3      C8 #8          2    2     0      1.352    1.333    0.019     0.239     9.505
 C4 #4      C5 #5          1    1     0      1.532    1.508    0.024     0.165     4.258
 C4 #4      H4 #17         1    5     0      1.098    1.093    0.005     0.007     4.766
 C4 #4      H41 #18        1    5     0      1.097    1.093    0.004     0.005     4.766
 C5 #5      C6 #6          1    1     0      1.522    1.508    0.014     0.062     4.258
 C5 #5      H5 #19         1    5     0      1.096    1.093    0.003     0.003     4.766
 C5 #5      H51 #20        1    5     0      1.098    1.093    0.005     0.007     4.766
 C6 #6      C7 #7          1    1     0      1.529    1.508    0.021     0.127     4.258
 C6 #6      H6 #21         1    5     0      1.096    1.093    0.003     0.003     4.766
 C6 #6      H61 #22        1    5     0      1.098    1.093    0.005     0.007     4.766
 C7 #7      C8 #8          1    2     0      1.504    1.482    0.022     0.147     4.539
 C7 #7      H7 #23         1    5     0      1.097    1.093    0.004     0.006     4.766
 C7 #7      H71 #24        1    5     0      1.096    1.093    0.003     0.004     4.766
 C8 #8      C9 #9          2    3     1      1.496    1.468    0.028     0.248     4.565
 C9 #9      N10 #10        3   10     0      1.369    1.369    0.000     0.000     5.829
 C9 #9      O16 #16        3    7     0      1.225    1.222    0.003     0.009    12.950
 N10 #10    H10 #25       10   28     0      1.011    1.015   -0.004     0.007     6.663
 O11 #11    C12 #12        6    1     0      1.433    1.418    0.015     0.075     5.047
 C12 #12    C13 #13        1    1     0      1.517    1.508    0.009     0.024     4.258
 C12 #12    H12 #26        1    5     0      1.097    1.093    0.004     0.005     4.766
 C12 #12    H121 #27       1    5     0      1.096    1.093    0.003     0.004     4.766
 C13 #13    H13 #28        1    5     0      1.095    1.093    0.002     0.001     4.766
 C13 #13    H131 #29       1    5     0      1.095    1.093    0.002     0.001     4.766
 C13 #13    H132 #30       1    5     0      1.094    1.093    0.001     0.000     4.766
 C14 #14    N15 #15        4   42     0      1.161    1.160    0.001     0.001    16.582

      TOTAL BOND STRAIN ENERGY =     2.2339


 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      N10    2    2   10    0     120.818    120.828     -0.010      0.000      1.003
 C2   C1 #1      O11    2    2    6    0     123.713    121.267      2.446      0.144      1.117
 N10  C1 #1      O11   10    2    6    0     115.341    115.921     -0.580      0.010      1.311
 C1   C2 #2      C3     2    2    2    1     118.986    121.550     -2.564      0.110      0.747
 C1   C2 #2      C14    2    2    4    1     120.143    121.053     -0.910      0.016      0.902
 C3   C2 #2      C14    2    2    4    2     120.870    119.794      1.076      0.022      0.889
 C2   C3 #3      C4     2    2    1    1     118.695    116.929      1.766      0.046      0.684
 C2   C3 #3      C8     2    2    2    1     120.195    121.550     -1.355      0.030      0.747
 C4   C3 #3      C8     1    2    2    0     121.110    122.141     -1.031      0.016      0.672
 C3   C4 #4      C5     2    1    1    0     113.787    109.445      4.342      0.295      0.736
 C3   C4 #4      H4     2    1    5    0     108.560    110.292     -1.732      0.042      0.632
 C3   C4 #4      H41    2    1    5    0     110.598    110.292      0.306      0.001      0.632
 C5   C4 #4      H4     1    1    5    0     108.955    110.549     -1.594      0.036      0.636
 C5   C4 #4      H41    1    1    5    0     107.409    110.549     -3.140      0.140      0.636
 H4   C4 #4      H41    5    1    5    0     107.331    108.836     -1.505      0.026      0.516
 C4   C5 #5      C6     1    1    1    0     111.221    109.608      1.613      0.048      0.851
 C4   C5 #5      H5     1    1    5    0     109.584    110.549     -0.965      0.013      0.636
 C4   C5 #5      H51    1    1    5    0     109.562    110.549     -0.987      0.014      0.636
 C6   C5 #5      H5     1    1    5    0     110.109    110.549     -0.440      0.003      0.636
 C6   C5 #5      H51    1    1    5    0     109.417    110.549     -1.132      0.018      0.636
 H5   C5 #5      H51    5    1    5    0     106.845    108.836     -1.991      0.045      0.516
 C5   C6 #6      C7     1    1    1    0     110.870    109.608      1.262      0.029      0.851
 C5   C6 #6      H6     1    1    5    0     110.159    110.549     -0.390      0.002      0.636
 C5   C6 #6      H61    1    1    5    0     109.463    110.549     -1.086      0.017      0.636
 C7   C6 #6      H6     1    1    5    0     109.671    110.549     -0.878      0.011      0.636
 C7   C6 #6      H61    1    1    5    0     109.687    110.549     -0.862      0.010      0.636
 H6   C6 #6      H61    5    1    5    0     106.906    108.836     -1.930      0.043      0.516
 C6   C7 #7      C8     1    1    2    0     112.936    109.445      3.491      0.192      0.736
 C6   C7 #7      H7     1    1    5    0     109.331    110.549     -1.218      0.021      0.636
 C6   C7 #7      H71    1    1    5    0     108.225    110.549     -2.324      0.077      0.636
 C8   C7 #7      H7     2    1    5    0     108.512    110.292     -1.780      0.044      0.632
 C8   C7 #7      H71    2    1    5    0     110.505    110.292      0.213      0.001      0.632
 H7   C7 #7      H71    5    1    5    0     107.168    108.836     -1.668      0.032      0.516
 C3   C8 #8      C7     2    2    1    0     124.076    122.141      1.935      0.054      0.672
 C3   C8 #8      C9     2    2    3    1     119.663    111.297      8.366      0.787      0.545
 C7   C8 #8      C9     1    2    3    1     116.256    116.104      0.152      0.000      0.698
 C8   C9 #9      N10    2    3   10    1     115.815    111.721      4.094      0.372      1.042
 C8   C9 #9      O16    2    3    7    1     122.261    122.623     -0.362      0.003      0.936
 N10  C9 #9      O16   10    3    7    0     121.923    127.152     -5.229      0.563      0.907
 C1   N10 #10    C9     2   10    3    0     124.469    120.703      3.766      0.303      1.000
 C1   N10 #10    H10    2   10   28    0     119.121    118.553      0.568      0.004      0.638
 C9   N10 #10    H10    3   10   28    0     116.354    120.277     -3.923      0.199      0.575
 C1   O11 #11    C12    2    6    1    0     111.492    103.614      7.878      1.243      0.967
 O11  C12 #12    C13    6    1    1    0     108.056    108.133     -0.077      0.000      0.992
 O11  C12 #12    H12    6    1    5    0     110.326    108.577      1.749      0.052      0.781
 O11  C12 #12    H121   6    1    5    0     110.189    108.577      1.612      0.044      0.781
 C13  C12 #12    H12    1    1    5    0     109.490    110.549     -1.059      0.016      0.636
 C13  C12 #12    H121   1    1    5    0     109.519    110.549     -1.030      0.015      0.636
 H12  C12 #12    H121   5    1    5    0     109.241    108.836      0.405      0.002      0.516
 C12  C13 #13    H13    1    1    5    0     110.610    110.549      0.061      0.000      0.636
 C12  C13 #13    H131   1    1    5    0     110.588    110.549      0.039      0.000      0.636
 C12  C13 #13    H132   1    1    5    0     110.894    110.549      0.345      0.002      0.636
 H13  C13 #13    H131   5    1    5    0     106.942    108.836     -1.894      0.041      0.516
 H13  C13 #13    H132   5    1    5    0     108.855    108.836      0.019      0.000      0.516
 H131 C13 #13    H132   5    1    5    0     108.844    108.836      0.008      0.000      0.516
 C2   C14 #14    N15    2    4   42    1     178.407    180.000     -1.593      0.026      0.474

     TOTAL ANGLE STRAIN ENERGY =     5.2814


 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      N10    2    2   10    0     120.818     -0.010      0.014      0.000      0.300
 N10  C1 #1      C2    10    2    2    0     120.818     -0.010      0.005      0.000      0.300
 C2   C1 #1      O11    2    2    6    0     123.713      2.446      0.014      0.010      0.118
 O11  C1 #1      C2     6    2    2    0     123.713      2.446      0.002      0.006      0.576
 N10  C1 #1      O11   10    2    6    0     115.341     -0.580      0.005     -0.002      0.300
 O11  C1 #1      N10    6    2   10    0     115.341     -0.580      0.002     -0.001      0.300
 C1   C2 #2      C3     2    2    2    1     118.986     -2.564      0.014     -0.020      0.219
 C3   C2 #2      C1     2    2    2    1     118.986     -2.564      0.039     -0.062      0.250
 C1   C2 #2      C14    2    2    4    2     120.143     -0.910      0.014     -0.010      0.300
 C14  C2 #2      C1     4    2    2    2     120.143     -0.910      0.013     -0.009      0.300
 C3   C2 #2      C14    2    2    4    3     120.870      1.076      0.039      0.031      0.300
 C14  C2 #2      C3     4    2    2    3     120.870      1.076      0.013      0.010      0.300
 C2   C3 #3      C4     2    2    1    2     118.695      1.766      0.039      0.046      0.269
 C4   C3 #3      C2     1    2    2    2     118.695      1.766      0.033      0.032      0.222
 C2   C3 #3      C8     2    2    2    1     120.195     -1.355      0.039     -0.033      0.250
 C8   C3 #3      C2     2    2    2    1     120.195     -1.355      0.019     -0.014      0.219
 C4   C3 #3      C8     1    2    2    0     121.110     -1.031      0.033     -0.017      0.203
 C8   C3 #3      C4     2    2    1    0     121.110     -1.031      0.019     -0.010      0.207
 C3   C4 #4      C5     2    1    1    0     113.787      4.342      0.033      0.071      0.197
 C5   C4 #4      C3     1    1    2    0     113.787      4.342      0.024      0.035      0.136
 C3   C4 #4      H4     2    1    5    0     108.560     -1.732      0.033     -0.034      0.234
 H4   C4 #4      C3     5    1    2    0     108.560     -1.732      0.005     -0.002      0.088
 C3   C4 #4      H41    2    1    5    0     110.598      0.306      0.033      0.006      0.234
 H41  C4 #4      C3     5    1    2    0     110.598      0.306      0.004      0.000      0.088
 C5   C4 #4      H4     1    1    5    0     108.955     -1.594      0.024     -0.022      0.227
 H4   C4 #4      C5     5    1    1    0     108.955     -1.594      0.005     -0.001      0.070
 C5   C4 #4      H41    1    1    5    0     107.409     -3.140      0.024     -0.043      0.227
 H41  C4 #4      C5     5    1    1    0     107.409     -3.140      0.004     -0.002      0.070
 H4   C4 #4      H41    5    1    5    0     107.331     -1.505      0.005     -0.002      0.115
 H41  C4 #4      H4     5    1    5    0     107.331     -1.505      0.004     -0.002      0.115
 C4   C5 #5      C6     1    1    1    0     111.221      1.613      0.024      0.020      0.206
 C6   C5 #5      C4     1    1    1    0     111.221      1.613      0.014      0.012      0.206
 C4   C5 #5      H5     1    1    5    0     109.584     -0.965      0.024     -0.013      0.227
 H5   C5 #5      C4     5    1    1    0     109.584     -0.965      0.003      0.000      0.070
 C4   C5 #5      H51    1    1    5    0     109.562     -0.987      0.024     -0.013      0.227
 H51  C5 #5      C4     5    1    1    0     109.562     -0.987      0.005     -0.001      0.070
 C6   C5 #5      H5     1    1    5    0     110.109     -0.440      0.014     -0.004      0.227
 H5   C5 #5      C6     5    1    1    0     110.109     -0.440      0.003      0.000      0.070
 C6   C5 #5      H51    1    1    5    0     109.417     -1.132      0.014     -0.009      0.227
 H51  C5 #5      C6     5    1    1    0     109.417     -1.132      0.005     -0.001      0.070
 H5   C5 #5      H51    5    1    5    0     106.845     -1.991      0.003     -0.002      0.115
 H51  C5 #5      H5     5    1    5    0     106.845     -1.991      0.005     -0.003      0.115
 C5   C6 #6      C7     1    1    1    0     110.870      1.262      0.014      0.009      0.206
 C7   C6 #6      C5     1    1    1    0     110.870      1.262      0.021      0.014      0.206
 C5   C6 #6      H6     1    1    5    0     110.159     -0.390      0.014     -0.003      0.227
 H6   C6 #6      C5     5    1    1    0     110.159     -0.390      0.003      0.000      0.070
 C5   C6 #6      H61    1    1    5    0     109.463     -1.086      0.014     -0.009      0.227
 H61  C6 #6      C5     5    1    1    0     109.463     -1.086      0.005     -0.001      0.070
 C7   C6 #6      H6     1    1    5    0     109.671     -0.878      0.021     -0.010      0.227
 H6   C6 #6      C7     5    1    1    0     109.671     -0.878      0.003      0.000      0.070
 C7   C6 #6      H61    1    1    5    0     109.687     -0.862      0.021     -0.010      0.227
 H61  C6 #6      C7     5    1    1    0     109.687     -0.862      0.005     -0.001      0.070
 H6   C6 #6      H61    5    1    5    0     106.906     -1.930      0.003     -0.002      0.115
 H61  C6 #6      H6     5    1    5    0     106.906     -1.930      0.005     -0.003      0.115
 C6   C7 #7      C8     1    1    2    0     112.936      3.491      0.021      0.025      0.136
 C8   C7 #7      C6     2    1    1    0     112.936      3.491      0.022      0.037      0.197
 C6   C7 #7      H7     1    1    5    0     109.331     -1.218      0.021     -0.014      0.227
 H7   C7 #7      C6     5    1    1    0     109.331     -1.218      0.004     -0.001      0.070
 C6   C7 #7      H71    1    1    5    0     108.225     -2.324      0.021     -0.028      0.227
 H71  C7 #7      C6     5    1    1    0     108.225     -2.324      0.003     -0.001      0.070
 C8   C7 #7      H7     2    1    5    0     108.512     -1.780      0.022     -0.023      0.234
 H7   C7 #7      C8     5    1    2    0     108.512     -1.780      0.004     -0.002      0.088
 C8   C7 #7      H71    2    1    5    0     110.505      0.213      0.022      0.003      0.234
 H71  C7 #7      C8     5    1    2    0     110.505      0.213      0.003      0.000      0.088
 H7   C7 #7      H71    5    1    5    0     107.168     -1.668      0.004     -0.002      0.115
 H71  C7 #7      H7     5    1    5    0     107.168     -1.668      0.003     -0.002      0.115
 C3   C8 #8      C7     2    2    1    0     124.076      1.935      0.019      0.019      0.207
 C7   C8 #8      C3     1    2    2    0     124.076      1.935      0.022      0.021      0.203
 C3   C8 #8      C9     2    2    3    2     119.663      8.366      0.019      0.062      0.155
 C9   C8 #8      C3     3    2    2    2     119.663      8.366      0.028      0.067      0.112
 C7   C8 #8      C9     1    2    3    2     116.256      0.152      0.022      0.002      0.244
 C9   C8 #8      C7     3    2    1    2     116.256      0.152      0.028      0.003      0.292
 C8   C9 #9      N10    2    3   10    1     115.815      4.094      0.028      0.087      0.298
 N10  C9 #9      C8    10    3    2    1     115.815      4.094      0.000     -0.003      0.600
 C8   C9 #9      O16    2    3    7    1     122.261     -0.362      0.028     -0.005      0.214
 O16  C9 #9      C8     7    3    2    1     122.261     -0.362      0.003     -0.002      0.794
 N10  C9 #9      O16   10    3    7    0     121.923     -5.229      0.000      0.002      0.353
 O16  C9 #9      N10    7    3   10    0     121.923     -5.229      0.003     -0.032      0.771
 C1   N10 #10    C9     2   10    3    0     124.469      3.766      0.005      0.013      0.300
 C9   N10 #10    C1     3   10    2    0     124.469      3.766      0.000     -0.001      0.300
 C1   N10 #10    H10    2   10   28    0     119.121      0.568      0.005      0.002      0.300
 H10  N10 #10    C1    28   10    2    0     119.121      0.568     -0.004     -0.001      0.100
 C9   N10 #10    H10    3   10   28    0     116.354     -3.923      0.000      0.001      0.137
 H10  N10 #10    C9    28   10    3    0     116.354     -3.923     -0.004      0.002      0.066
 C1   O11 #11    C12    2    6    1    0     111.492      7.878      0.002      0.012      0.375
 C12  O11 #11    C1     1    6    2    0     111.492      7.878      0.015      0.045      0.157
 O11  C12 #12    C13    6    1    1    0     108.056     -0.077      0.015     -0.001      0.417
 C13  C12 #12    O11    1    1    6    0     108.056     -0.077      0.009      0.000      0.173
 O11  C12 #12    H12    6    1    5    0     110.326      1.749      0.015      0.028      0.436
 H12  C12 #12    O11    5    1    6    0     110.326      1.749      0.004      0.000      0.013
 O11  C12 #12    H121   6    1    5    0     110.189      1.612      0.015      0.026      0.436
 H121 C12 #12    O11    5    1    6    0     110.189      1.612      0.003      0.000      0.013
 C13  C12 #12    H12    1    1    5    0     109.490     -1.059      0.009     -0.005      0.227
 H12  C12 #12    C13    5    1    1    0     109.490     -1.059      0.004     -0.001      0.070
 C13  C12 #12    H121   1    1    5    0     109.519     -1.030      0.009     -0.005      0.227
 H121 C12 #12    C13    5    1    1    0     109.519     -1.030      0.003     -0.001      0.070
 H12  C12 #12    H121   5    1    5    0     109.241      0.405      0.004      0.000      0.115
 H121 C12 #12    H12    5    1    5    0     109.241      0.405      0.003      0.000      0.115
 C12  C13 #13    H13    1    1    5    0     110.610      0.061      0.009      0.000      0.227
 H13  C13 #13    C12    5    1    1    0     110.610      0.061      0.002      0.000      0.070
 C12  C13 #13    H131   1    1    5    0     110.588      0.039      0.009      0.000      0.227
 H131 C13 #13    C12    5    1    1    0     110.588      0.039      0.002      0.000      0.070
 C12  C13 #13    H132   1    1    5    0     110.894      0.345      0.009      0.002      0.227
 H132 C13 #13    C12    5    1    1    0     110.894      0.345      0.001      0.000      0.070
 H13  C13 #13    H131   5    1    5    0     106.942     -1.894      0.002     -0.001      0.115
 H131 C13 #13    H13    5    1    5    0     106.942     -1.894      0.002     -0.001      0.115
 H13  C13 #13    H132   5    1    5    0     108.855      0.019      0.002      0.000      0.115
 H132 C13 #13    H13    5    1    5    0     108.855      0.019      0.001      0.000      0.115
 H131 C13 #13    H132   5    1    5    0     108.844      0.008      0.002      0.000      0.115
 H132 C13 #13    H131   5    1    5    0     108.844      0.008      0.001      0.000      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.2614


 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   N10  O11 #11        2  2 10  6        -3.582       0.006      0.020
 C2   C1   O11  N10 #10        2  2  6 10         3.698       0.006      0.020
 N10  C1   O11  C2 #2         10  2  6  2        -3.404       0.005      0.020
 C1   C2   C3   C14 #14        2  2  2  4         0.000       0.000      0.020
 C1   C2   C14  C3 #3          2  2  4  2         0.000       0.000      0.020
 C3   C2   C14  C1 #1          2  2  4  2         0.000       0.000      0.020
 C2   C3   C4   C8 #8          2  2  1  2         0.000       0.000      0.027
 C2   C3   C8   C4 #4          2  2  2  1         0.000       0.000      0.027
 C4   C3   C8   C2 #2          1  2  2  2         0.000       0.000      0.027
 C3   C8   C7   C9 #9          2  2  1  3        -0.810       0.000      0.026
 C3   C8   C9   C7 #7          2  2  3  1         0.772       0.000      0.026
 C7   C8   C9   C3 #3          1  2  3  2        -0.748       0.000      0.026
 C8   C9   N10  O16 #16        2  3 10  7        -0.228       0.000      0.116
 C8   C9   O16  N10 #10        2  3  7 10         0.243       0.000      0.116
 N10  C9   O16  C8 #8         10  3  7  2        -0.242       0.000      0.116
 C1   N10  C9   H10 #25        2 10  3 28        -2.480      -0.003     -0.020
 C1   N10  H10  C9 #9          2 10 28  3         2.340      -0.002     -0.020
 C9   N10  H10  C1 #1          3 10 28  2        -2.282      -0.002     -0.020

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0108


 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        2   2   2   1     1     177.277     0.003  -0.418   2.089  -0.310
 C1   C2 #2      C3 #3      C8        2   2   2   2     1      -2.672     0.970   0.094   1.621   0.877
 C1   N10 #10    C9 #9      C8        2  10   3   2     2      -0.426     0.000   0.000   6.000   0.000
 C1   N10 #10    C9 #9      O16       2  10   3   7     0     179.843     0.000   0.000   6.000   0.000
 C1   O11 #11    C12 #12    C13       2   6   1   1     0    -175.439     0.003   0.000   0.000   0.200
 C1   O11 #11    C12 #12    H12       2   6   1   5     0     -55.771     0.004   0.000   0.000   0.306
 C1   O11 #11    C12 #12    H121      2   6   1   5     0      64.937     0.005   0.000   0.000   0.306
 C2   C1 #1      N10 #10    C9        2   2  10   3     0      -1.099     0.002   0.000   6.000   0.000
 C2   C1 #1      N10 #10    H10       2   2  10  28     0     176.061     0.028   0.000   6.000   0.000
 C2   C1 #1      O11 #11    C12       2   2   6   1     0     103.348     2.124  -1.953   3.953  -1.055
 C2   C3 #3      C4 #4      C5        2   2   1   1     2    -166.932     0.000   0.000   0.000   0.000
 C2   C3 #3      C4 #4      H4        2   2   1   5     2      71.571     0.005   0.000   0.000   0.055
 C2   C3 #3      C4 #4      H41       2   2   1   5     2     -45.938     0.007   0.000   0.000   0.055
 C2   C3 #3      C8 #8      C7        2   2   2   1     0    -177.890     0.016   0.000  12.000   0.000
 C2   C3 #3      C8 #8      C9        2   2   2   3     0       1.178     0.005   0.000  12.000   0.000
 C3   C2 #2      C1 #1      N10       2   2   2  10     0       2.602     0.025   0.000  12.000   0.000
 C3   C2 #2      C1 #1      O11       2   2   2   6     0     178.294     0.011   0.000  12.000   0.000
 C3   C4 #4      C5 #5      C6        2   1   1   1     0     -43.423     0.056  -0.295   0.438   0.584
 C3   C4 #4      C5 #5      H5        2   1   1   5     0    -165.402    -0.001   0.321  -0.411   0.144
 C3   C4 #4      C5 #5      H51       2   1   1   5     0      77.672    -0.169   0.321  -0.411   0.144
 C3   C8 #8      C7 #7      C6        2   2   1   1     0      13.693    -1.024  -0.494   0.274  -0.630
 C3   C8 #8      C7 #7      H7        2   2   1   5     0    -107.689    -0.679   0.501  -0.410  -0.535
 C3   C8 #8      C7 #7      H71       2   2   1   5     0     135.081    -0.587   0.501  -0.410  -0.535
 C3   C8 #8      C9 #9      N10       2   2   3  10     1       0.318     0.475   0.095   1.583   0.380
 C3   C8 #8      C9 #9      O16       2   2   3   7     1    -179.952     0.000   0.362   1.978   0.000
 C4   C3 #3      C2 #2      C14       1   2   2   4     1      -2.665     0.004   0.000   1.800   0.000
 C4   C3 #3      C8 #8      C7        1   2   2   1     0       2.162    -0.386  -0.403  12.000   0.000
 C4   C3 #3      C8 #8      C9        1   2   2   3     0    -178.769     0.006   0.000  12.000   0.000
 C4   C5 #5      C6 #6      C7        1   1   1   1     0      59.304     0.581   0.103   0.681   0.332
 C4   C5 #5      C6 #6      H6        1   1   1   5     0    -179.113     0.000   0.639  -0.630   0.264
 C4   C5 #5      C6 #6      H61       1   1   1   5     0     -61.836    -0.019   0.639  -0.630   0.264
 C5   C4 #4      C3 #3      C8        1   1   2   2     0      13.016    -1.033  -0.494   0.274  -0.630
 C5   C6 #6      C7 #7      C8        1   1   1   2     0     -43.831     0.055  -0.295   0.438   0.584
 C5   C6 #6      C7 #7      H7        1   1   1   5     0      77.087    -0.158   0.639  -0.630   0.264
 C5   C6 #6      C7 #7      H71       1   1   1   5     0    -166.500     0.006   0.639  -0.630   0.264
 C6   C5 #5      C4 #4      H4        1   1   1   5     0      77.854    -0.162   0.639  -0.630   0.264
 C6   C5 #5      C4 #4      H41       1   1   1   5     0    -166.184     0.006   0.639  -0.630   0.264
 C6   C7 #7      C8 #8      C9        1   1   2   3     2    -165.404     0.000   0.000   0.000   0.000
 C7   C6 #6      C5 #5      H5        1   1   1   5     0    -179.022     0.000   0.639  -0.630   0.264
 C7   C6 #6      C5 #5      H51       1   1   1   5     0     -61.875    -0.019   0.639  -0.630   0.264
 C7   C8 #8      C9 #9      N10       1   2   3  10     1     179.457     0.000  -0.084   2.214  -0.610
 C7   C8 #8      C9 #9      O16       1   2   3   7     1      -0.813    -0.718  -0.401   2.028  -0.318
 C8   C3 #3      C2 #2      C14       2   2   2   4     1     177.387     0.004   0.000   1.800   0.000
 C8   C3 #3      C4 #4      H4        2   2   1   5     0    -108.481    -0.686   0.501  -0.410  -0.535
 C8   C3 #3      C4 #4      H41       2   2   1   5     0     134.011    -0.602   0.501  -0.410  -0.535
 C8   C7 #7      C6 #6      H6        2   1   1   5     0    -165.699    -0.001   0.321  -0.411   0.144
 C8   C7 #7      C6 #6      H61       2   1   1   5     0      77.177    -0.167   0.321  -0.411   0.144
 C8   C9 #9      N10 #10    H10       2   3  10  28     2    -177.658     0.012  -0.287   7.142   0.120
 C9   C8 #8      C7 #7      H7        3   2   1   5     2      73.213    -0.012   0.000   0.000  -0.108
 C9   C8 #8      C7 #7      H71       3   2   1   5     2     -44.017    -0.018   0.000   0.000  -0.108
 C9   N10 #10    C1 #1      O11       3  10   2   6     0    -177.136     0.015   0.000   6.000   0.000
 N10  C1 #1      C2 #2      C14      10   2   2   4     0    -177.456     0.024   0.000  12.000   0.000
 N10  C1 #1      O11 #11    C12      10   2   6   1     0     -80.745     3.020   0.000   3.100   0.000
 O11  C1 #1      C2 #2      C14       6   2   2   4     0      -1.764     0.011   0.000  12.000   0.000
 O11  C1 #1      N10 #10    H10       6   2  10  28     0       0.025     0.000   0.000   6.000   0.000
 O11  C12 #12    C13 #13    H13       6   1   1   5     0     -59.088     0.294  -0.654   1.072   0.279
 O11  C12 #12    C13 #13    H131      6   1   1   5     0      59.195     0.297  -0.654   1.072   0.279
 O11  C12 #12    C13 #13    H132      6   1   1   5     0    -179.961     0.000  -0.654   1.072   0.279
 O16  C9 #9      N10 #10    H10       7   3  10  28     0       2.611     0.993   1.435   4.975  -0.454
 H4   C4 #4      C5 #5      H5        5   1   1   5     0     -44.125    -0.377   0.284  -1.386   0.314
 H4   C4 #4      C5 #5      H51       5   1   1   5     0    -161.052    -0.067   0.284  -1.386   0.314
 H41  C4 #4      C5 #5      H5        5   1   1   5     0      71.837    -1.036   0.284  -1.386   0.314
 H41  C4 #4      C5 #5      H51       5   1   1   5     0     -45.089    -0.407   0.284  -1.386   0.314
 H5   C5 #5      C6 #6      H6        5   1   1   5     0     -57.439    -0.765   0.284  -1.386   0.314
 H5   C5 #5      C6 #6      H61       5   1   1   5     0      59.838    -0.823   0.284  -1.386   0.314
 H51  C5 #5      C6 #6      H6        5   1   1   5     0      59.708    -0.820   0.284  -1.386   0.314
 H51  C5 #5      C6 #6      H61       5   1   1   5     0     176.985    -0.002   0.284  -1.386   0.314
 H6   C6 #6      C7 #7      H7        5   1   1   5     0     -44.782    -0.398   0.284  -1.386   0.314
 H6   C6 #6      C7 #7      H71       5   1   1   5     0      71.632    -1.033   0.284  -1.386   0.314
 H61  C6 #6      C7 #7      H7        5   1   1   5     0    -161.905    -0.061   0.284  -1.386   0.314
 H61  C6 #6      C7 #7      H71       5   1   1   5     0     -45.492    -0.420   0.284  -1.386   0.314
 H12  C12 #12    C13 #13    H13       5   1   1   5     0    -179.283     0.000   0.284  -1.386   0.314
 H12  C12 #12    C13 #13    H131      5   1   1   5     0     -61.000    -0.849   0.284  -1.386   0.314
 H12  C12 #12    C13 #13    H132      5   1   1   5     0      59.844    -0.823   0.284  -1.386   0.314
 H121 C12 #12    C13 #13    H13       5   1   1   5     0      60.958    -0.848   0.284  -1.386   0.314
 H121 C12 #12    C13 #13    H131      5   1   1   5     0     179.241     0.000   0.284  -1.386   0.314
 H121 C12 #12    C13 #13    H132      5   1   1   5     0     -59.915    -0.825   0.284  -1.386   0.314

   TOTAL TORSION STRAIN ENERGY =    -6.9284


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

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    -4.773    25.060    55.428   -30.367   -32.235     2.402

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C4 #4      C1 #1       3.795   -0.049    0.163   -0.212    1.662  4.075  0.067 
 C5 #5      C2 #2       3.898   -0.061    0.117   -0.178    0.000  4.075  0.067 
 C6 #6      C2 #2       4.345   -0.058    0.029   -0.087    0.000  4.075  0.067 
 C6 #6      C3 #3       2.887    2.061    3.294   -1.233    0.000  4.075  0.067 
 C7 #7      C1 #1       4.303   -0.060    0.033   -0.093    1.958  4.075  0.067 
 C7 #7      C2 #2       3.864   -0.058    0.130   -0.188    0.572  4.075  0.067 
 C7 #7      C4 #4       2.978    0.945    1.773   -0.828    1.571  3.938  0.068 
 C8 #8      C1 #1       2.802    3.859    5.680   -1.821   -2.007  4.193  0.068 
 C8 #8      C5 #5       2.856    2.317    3.637   -1.319    0.000  4.075  0.067 
 C9 #9      C2 #2       2.832    2.698    4.145   -1.448    3.458  4.095  0.067 
 C9 #9      C4 #4       3.875   -0.067    0.090   -0.157    5.399  3.961  0.068 
 C9 #9      C5 #5       4.343   -0.054    0.020   -0.074    0.000  3.961  0.068 
 C9 #9      C6 #6       3.881   -0.067    0.088   -0.155    0.000  3.961  0.068 
 N10 #10    C3 #3       2.762    3.198    4.815   -1.616    6.598  4.055  0.068 
 N10 #10    C4 #4       4.276   -0.056    0.022   -0.078   -5.718  3.914  0.070 
 N10 #10    C7 #7       3.777   -0.066    0.110   -0.176   -4.848  3.914  0.070 
 O11 #11    C3 #3       3.723   -0.054    0.127   -0.180    3.254  3.936  0.063 
 O11 #11    C8 #8       4.173   -0.056    0.029   -0.085    3.472  3.936  0.063 
 O11 #11    C9 #9       3.615   -0.060    0.126   -0.186  -14.923  3.799  0.067 
 C12 #12    C2 #2       3.276    0.364    0.913   -0.549    1.363  4.075  0.067 
 C12 #12    C3 #3       4.515   -0.050    0.017   -0.068   -2.815  4.075  0.067 
 C12 #12    C9 #9       4.256   -0.058    0.027   -0.085   13.291  3.961  0.068 
 C12 #12    N10 #10     2.991    0.845    1.644   -0.799  -12.361  3.914  0.070 
 C13 #13    C1 #1       3.631   -0.003    0.279   -0.282    0.000  4.075  0.067 
 C13 #13    C2 #2       4.527   -0.050    0.017   -0.067    0.000  4.075  0.067 
 C13 #13    N10 #10     4.339   -0.053    0.018   -0.071    0.000  3.914  0.070 
 C14 #14    C4 #4       2.931    1.634    2.720   -1.086    5.681  4.053  0.067 
 C14 #14    C5 #5       4.439   -0.053    0.020   -0.074    0.000  4.053  0.067 
 C14 #14    C8 #8       3.746   -0.014    0.261   -0.274   -3.997  4.174  0.068 
 C14 #14    C9 #9       4.259   -0.063    0.038   -0.100   23.347  4.073  0.067 
 C14 #14    N10 #10     3.666   -0.030    0.225   -0.254  -17.777  4.032  0.068 
 C14 #14    O11 #11     2.829    1.545    2.575   -1.030  -15.185  3.909  0.064 
 C14 #14    C12 #12     3.606   -0.001    0.285   -0.286   12.515  4.053  0.067 
 C14 #14    C13 #13     4.531   -0.049    0.016   -0.064    0.000  4.053  0.067 
 N15 #15    C1 #1       3.476    0.080    0.450   -0.370   -7.307  4.055  0.068 
 N15 #15    C3 #3       3.563    0.022    0.337   -0.316    5.308  4.055  0.068 
 N15 #15    C4 #4       3.617   -0.046    0.188   -0.234   -6.972  3.914  0.070 
 N15 #15    O11 #11     3.600   -0.067    0.116   -0.183   18.077  3.742  0.071 
 N15 #15    C12 #12     4.240   -0.058    0.025   -0.083  -12.074  3.914  0.070 
 O16 #16    C1 #1       3.532   -0.018    0.220   -0.238   -7.359  3.916  0.061 
 O16 #16    C2 #2       4.056   -0.058    0.039   -0.097   -2.996  3.916  0.061 
 O16 #16    C3 #3       3.583   -0.032    0.185   -0.217    5.400  3.916  0.061 
 O16 #16    C6 #6       4.324   -0.042    0.010   -0.052    0.000  3.747  0.067 
 O16 #16    C7 #7       2.833    0.931    1.746   -0.814   -6.806  3.747  0.067 
 H4 #17     C2 #2       2.915    0.274    0.544   -0.271    0.000  3.793  0.025 
 H4 #17     C6 #6       2.902    0.145    0.372   -0.227    0.000  3.599  0.028 
 H4 #17     C7 #7       3.571   -0.028    0.031   -0.059    0.000  3.599  0.028 
 H4 #17     C8 #8       3.123    0.084    0.258   -0.174    0.000  3.793  0.025 
 H4 #17     C14 #14     3.012    0.147    0.360   -0.213    0.000  3.763  0.025 
 H4 #17     N15 #15     3.526   -0.030    0.034   -0.064    0.000  3.563  0.030 
 H41 #18    C1 #1       4.052   -0.021    0.010   -0.032    0.000  3.793  0.025 
 H41 #18    C2 #2       2.769    0.538    0.915   -0.376    0.000  3.793  0.025 
 H41 #18    C6 #6       3.436   -0.026    0.050   -0.076    0.000  3.599  0.028 
 H41 #18    C7 #7       3.868   -0.024    0.011   -0.035    0.000  3.599  0.028 
 H41 #18    C8 #8       3.287    0.019    0.144   -0.125    0.000  3.793  0.025 
 H41 #18    C14 #14     2.727    0.598    1.000   -0.402    0.000  3.763  0.025 
 H41 #18    N15 #15     3.177   -0.002    0.124   -0.126    0.000  3.563  0.030 
 H5 #19     C3 #3       3.473   -0.013    0.074   -0.087    0.000  3.793  0.025 
 H5 #19     C7 #7       3.466   -0.027    0.045   -0.072    0.000  3.599  0.028 
 H5 #19     C8 #8       3.899   -0.024    0.017   -0.041    0.000  3.793  0.025 
 H5 #19     H4 #17      2.386    0.119    0.298   -0.179    0.000  2.970  0.022 
 H5 #19     H41 #18     2.539    0.028    0.147   -0.120    0.000  2.970  0.022 
 H51 #20    C3 #3       2.946    0.234    0.487   -0.253    0.000  3.793  0.025 
 H51 #20    C7 #7       2.763    0.318    0.630   -0.312    0.000  3.599  0.028 
 H51 #20    C8 #8       3.134    0.079    0.249   -0.170    0.000  3.793  0.025 
 H51 #20    H4 #17      3.044   -0.021    0.016   -0.037    0.000  2.970  0.022 
 H51 #20    H41 #18     2.366    0.138    0.326   -0.189    0.000  2.970  0.022 
 H6 #21     C3 #3       3.931   -0.023    0.016   -0.039    0.000  3.793  0.025 
 H6 #21     C4 #4       3.473   -0.027    0.044   -0.071    0.000  3.599  0.028 
 H6 #21     C8 #8       3.453   -0.011    0.080   -0.091    0.000  3.793  0.025 
 H6 #21     H5 #19      2.482    0.053    0.191   -0.138    0.000  2.970  0.022 
 H6 #21     H51 #20     2.487    0.051    0.187   -0.137    0.000  2.970  0.022 
 H61 #22    C3 #3       3.157    0.067    0.229   -0.162    0.000  3.793  0.025 
 H61 #22    C4 #4       2.771    0.304    0.609   -0.305    0.000  3.599  0.028 
 H61 #22    C8 #8       2.919    0.268    0.536   -0.268    0.000  3.793  0.025 
 H61 #22    H4 #17      2.728   -0.013    0.063   -0.075    0.000  2.970  0.022 
 H61 #22    H5 #19      2.488    0.050    0.187   -0.136    0.000  2.970  0.022 
 H61 #22    H51 #20     3.059   -0.021    0.015   -0.036    0.000  2.970  0.022 
 H7 #23     C3 #3       3.139    0.076    0.244   -0.168    0.000  3.793  0.025 
 H7 #23     C4 #4       3.562   -0.028    0.032   -0.060    0.000  3.599  0.028 
 H7 #23     C5 #5       2.892    0.154    0.387   -0.232    0.000  3.599  0.028 
 H7 #23     C9 #9       2.898    0.172    0.410   -0.238    0.000  3.633  0.027 
 H7 #23     O16 #16     2.971   -0.013    0.124   -0.138    0.000  3.280  0.036 
 H7 #23     H51 #20     2.714   -0.011    0.067   -0.078    0.000  2.970  0.022 
 H7 #23     H6 #21      2.394    0.112    0.287   -0.175    0.000  2.970  0.022 
 H7 #23     H61 #22     3.048   -0.021    0.015   -0.036    0.000  2.970  0.022 
 H71 #24    C3 #3       3.307    0.014    0.134   -0.120    0.000  3.793  0.025 
 H71 #24    C4 #4       3.876   -0.024    0.011   -0.035    0.000  3.599  0.028 
 H71 #24    C5 #5       3.438   -0.026    0.050   -0.076    0.000  3.599  0.028 
 H71 #24    C9 #9       2.716    0.447    0.809   -0.361    0.000  3.633  0.027 
 H71 #24    O16 #16     2.626    0.213    0.519   -0.307    0.000  3.280  0.036 
 H71 #24    H6 #21      2.548    0.025    0.142   -0.117    0.000  2.970  0.022 
 H71 #24    H61 #22     2.381    0.124    0.305   -0.181    0.000  2.970  0.022 
 H10 #25    C2 #2       3.264   -0.029    0.053   -0.082    1.807  3.403  0.031 
 H10 #25    C8 #8       3.342   -0.031    0.039   -0.070   -3.363  3.403  0.031 
 H10 #25    O11 #11     2.473   -0.019    0.018   -0.037  -13.027  2.469  0.019 
 H10 #25    C12 #12     2.954   -0.010    0.120   -0.130   11.453  3.276  0.033 
 H10 #25    O16 #16     2.469   -0.019    0.017   -0.035  -20.849  2.443  0.019 
 H12 #26    C1 #1       2.566    1.241    1.852   -0.611    0.000  3.793  0.025 
 H12 #26    C2 #2       3.126    0.083    0.256   -0.173    0.000  3.793  0.025 
 H12 #26    N10 #10     3.395   -0.027    0.055   -0.082    0.000  3.563  0.030 
 H12 #26    C14 #14     3.271    0.016    0.141   -0.125    0.000  3.763  0.025 
 H12 #26    N15 #15     3.811   -0.026    0.012   -0.038    0.000  3.563  0.030 
 H121 #27   C1 #1       2.634    0.948    1.465   -0.518    0.000  3.793  0.025 
 H121 #27   C2 #2       3.766   -0.025    0.027   -0.052    0.000  3.793  0.025 
 H121 #27   N10 #10     2.776    0.270    0.570   -0.300    0.000  3.563  0.030 
 H121 #27   H10 #25     2.481    0.000    0.092   -0.091    0.000  2.792  0.021 
 H13 #28    C1 #1       3.950   -0.023    0.015   -0.038    0.000  3.793  0.025 
 H13 #28    O11 #11     2.641    0.236    0.550   -0.314    0.000  3.325  0.035 
 H13 #28    H12 #26     3.063   -0.021    0.014   -0.035    0.000  2.970  0.022 
 H13 #28    H121 #27    2.497    0.046    0.179   -0.133    0.000  2.970  0.022 
 H131 #29   C1 #1       3.905   -0.024    0.017   -0.041    0.000  3.793  0.025 
 H131 #29   O11 #11     2.642    0.235    0.549   -0.314    0.000  3.325  0.035 
 H131 #29   H12 #26     2.497    0.046    0.179   -0.133    0.000  2.970  0.022 
 H131 #29   H121 #27    3.063   -0.021    0.014   -0.035    0.000  2.970  0.022 
 H132 #30   O11 #11     3.348   -0.035    0.032   -0.067    0.000  3.325  0.035 
 H132 #30   H12 #26     2.494    0.047    0.182   -0.134    0.000  2.970  0.022 
 H132 #30   H121 #27    2.494    0.047    0.181   -0.134    0.000  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


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

 New Subject Molecule:
                                                                       9832115511

 
 
 New Structure Name/Conformational Index: CUGGOA
 
 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>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 CL2 #1       12    CL4 #2       12    CL5 #3       12    CL61 #4      12
 CL62 #5      12    O11 #6        7    O12 #7        6    O61 #8       32
 O62 #9       32    N6 #10       45    C1 #11        3    C2 #12        1
 C3 #13        2    C4 #14        2    C5 #15        1    C6 #16        1
 C7 #17        1    H1 #18       24    H2 #19        5    H3 #20        5
 H4 #21        5    H5 #22        5    H6 #23        5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 CL2 #1      CL     CL4 #2      CL     CL5 #3      CL     CL61 #4     CL  
 CL62 #5     CL     O11 #6      O=CO   O12 #7      OC=O   O61 #8      O2N 
 O62 #9      O2N    N6 #10      NO2    C1 #11      COO    C2 #12      CR  
 C3 #13      C=C    C4 #14      C=C    C5 #15      CR     C6 #16      CR  
 C7 #17      CR     H1 #18      HOCO   H2 #19      HC     H3 #20      HC  
 H4 #21      HC     H5 #22      HC     H6 #23      HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 CL2 #1    -0.290    CL4 #2    -0.140    CL5 #3    -0.290    CL61 #4   -0.290
 CL62 #5   -0.290    O11 #6    -0.570    O12 #7    -0.650    O61 #8    -0.520
 O62 #9    -0.520    N6 #10     0.800    C1 #11     0.659    C2 #12     0.489
 C3 #13    -0.288    C4 #14     0.002    C5 #15     0.428    C6 #16     0.820
 C7 #17     0.000    H1 #18     0.500    H2 #19     0.150    H3 #20     0.000
 H4 #21     0.000    H5 #22     0.000    H6 #23     0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 CL2 #1     0.000    CL4 #2     0.000    CL5 #3     0.000    CL61 #4    0.000
 CL62 #5    0.000    O11 #6     0.000    O12 #7     0.000    O61 #8     0.000
 O62 #9     0.000    N6 #10     0.000    C1 #11     0.000    C2 #12     0.000
 C3 #13     0.000    C4 #14     0.000    C5 #15     0.000    C6 #16     0.000
 C7 #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
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     90.33658
 
 Bond Stretching          5.08516
 Angle Bending           11.56321
 Out-of-Plane Bending     0.08917
 Stretch-Bend             1.87157
 Bond Torsion
     Rotatable Bonds      1.43245
     Ring Bonds           0.00000
     Total Torsion        1.43245
 Nonbonded
     vdW Repulsion       64.06123
     vdW Attraction     -41.50957
     Net vdW             22.55166
 Electrostatic           47.74336
 
     RMS gradient =  3.06E-03 Kcal/A
 OPTIMOL>  # anal
 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
 ----------------------------------------------------------------------------------------
 CL2 #1     C2 #12        12    1     0      1.797    1.773    0.024     0.115     2.974
 CL4 #2     C4 #14        12    2     0      1.749    1.720    0.029     0.199     3.390
 CL5 #3     C5 #15        12    1     0      1.821    1.773    0.048     0.442     2.974
 CL61 #4    C6 #16        12    1     0      1.800    1.773    0.027     0.145     2.974
 CL62 #5    C6 #16        12    1     0      1.800    1.773    0.027     0.143     2.974
 O11 #6     C1 #11         7    3     0      1.224    1.222    0.002     0.003    12.950
 O12 #7     C1 #11         6    3     0      1.349    1.355   -0.006     0.013     5.801
 O12 #7     H1 #18         6   24     0      0.982    0.981    0.001     0.000     7.403
 O61 #8     N6 #10        32   45     0      1.241    1.233    0.008     0.046     9.420
 O62 #9     N6 #10        32   45     0      1.244    1.233    0.011     0.076     9.420
 N6 #10     C6 #16        45    1     0      1.540    1.480    0.060     0.882     3.844
 C1 #11     C2 #12         3    1     0      1.541    1.492    0.049     0.652     4.190
 C2 #12     C3 #13         1    2     0      1.525    1.482    0.043     0.547     4.539
 C2 #12     C7 #17         1    1     0      1.536    1.508    0.028     0.226     4.258
 C3 #13     C4 #14         2    2     0      1.352    1.333    0.019     0.248     9.505
 C3 #13     H2 #19         2    5     0      1.093    1.083    0.010     0.033     5.170
 C4 #14     C5 #15         2    1     0      1.529    1.482    0.047     0.666     4.539
 C5 #15     C6 #16         1    1     0      1.556    1.508    0.048     0.634     4.258
 C5 #15     H3 #20         1    5     0      1.090    1.093   -0.003     0.003     4.766
 C7 #17     H4 #21         1    5     0      1.097    1.093    0.004     0.005     4.766
 C7 #17     H5 #22         1    5     0      1.097    1.093    0.004     0.005     4.766
 C7 #17     H6 #23         1    5     0      1.096    1.093    0.003     0.004     4.766

      TOTAL BOND STRAIN ENERGY =     5.0852


 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   O12 #7     H1     3    6   24    0     105.098    111.948     -6.850      0.628      0.583
 O61  N6 #10     O62   32   45   32    0     123.204    128.036     -4.832      0.776      1.467
 O61  N6 #10     C6    32   45    1    0     118.381    118.182      0.199      0.001      1.260
 O62  N6 #10     C6    32   45    1    0     118.402    118.182      0.220      0.001      1.260
 O11  C1 #11     O12    7    3    6    0     119.113    124.425     -5.312      0.741      1.155
 O11  C1 #11     C2     7    3    1    0     126.146    124.410      1.736      0.061      0.938
 O12  C1 #11     C2     6    3    1    0     114.661    109.716      4.945      0.540      1.043
 CL2  C2 #12     C1    12    1    3    0     107.128    106.064      1.064      0.028      1.136
 CL2  C2 #12     C3    12    1    2    0     109.430    109.410      0.020      0.000      1.070
 CL2  C2 #12     C7    12    1    1    0     107.673    108.679     -1.006      0.024      1.056
 C1   C2 #12     C3     3    1    2    0     112.060    104.829      7.231      0.726      0.667
 C1   C2 #12     C7     3    1    1    0     110.819    107.517      3.302      0.181      0.777
 C3   C2 #12     C7     2    1    1    0     109.600    109.445      0.155      0.000      0.736
 C2   C3 #13     C4     1    2    2    0     131.392    122.141      9.251      1.179      0.672
 C2   C3 #13     H2     1    2    5    0     112.704    120.108     -7.404      0.564      0.446
 C4   C3 #13     H2     2    2    5    0     115.886    121.004     -5.118      0.318      0.535
 CL4  C4 #14     C3    12    2    2    0     115.810    120.132     -4.322      0.393      0.931
 CL4  C4 #14     C5    12    2    1    0     115.698    115.343      0.355      0.003      0.983
 C3   C4 #14     C5     2    2    1    0     128.488    122.141      6.347      0.567      0.672
 CL5  C5 #15     C4    12    1    2    0     107.116    109.410     -2.294      0.125      1.070
 CL5  C5 #15     C6    12    1    1    0     112.761    108.679      4.082      0.375      1.056
 CL5  C5 #15     H3    12    1    5    0     102.846    108.162     -5.316      0.448      0.698
 C4   C5 #15     C6     2    1    1    0     117.357    109.445      7.912      0.954      0.736
 C4   C5 #15     H3     2    1    5    0     106.906    110.292     -3.386      0.163      0.632
 C6   C5 #15     H3     1    1    5    0     108.736    110.549     -1.813      0.046      0.636
 CL61 C6 #16     CL62  12    1   12    0     108.888    110.422     -1.534      0.057      1.096
 CL61 C6 #16     N6    12    1   45    0     103.785    101.430      2.355      0.162      1.353
 CL61 C6 #16     C5    12    1    1    0     112.995    108.679      4.316      0.418      1.056
 CL62 C6 #16     N6    12    1   45    0     105.272    101.430      3.842      0.426      1.353
 CL62 C6 #16     C5    12    1    1    0     114.758    108.679      6.079      0.819      1.056
 N6   C6 #16     C5    45    1    1    0     110.306    105.028      5.278      0.704      1.197
 C2   C7 #17     H4     1    1    5    0     110.943    110.549      0.394      0.002      0.636
 C2   C7 #17     H5     1    1    5    0     111.670    110.549      1.121      0.017      0.636
 C2   C7 #17     H6     1    1    5    0     112.042    110.549      1.493      0.031      0.636
 H4   C7 #17     H5     5    1    5    0     107.699    108.836     -1.137      0.015      0.516
 H4   C7 #17     H6     5    1    5    0     107.012    108.836     -1.824      0.038      0.516
 H5   C7 #17     H6     5    1    5    0     107.228    108.836     -1.608      0.030      0.516

     TOTAL ANGLE STRAIN ENERGY =    11.5632


 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   O12 #7     H1     3    6   24    0     105.098     -6.850     -0.006      0.021      0.215
 H1   O12 #7     C1    24    6    3    0     105.098     -6.850      0.001     -0.001      0.064
 O61  N6 #10     O62   32   45   32    0     123.204     -4.832      0.008     -0.030      0.300
 O62  N6 #10     O61   32   45   32    0     123.204     -4.832      0.011     -0.039      0.300
 O61  N6 #10     C6    32   45    1    0     118.381      0.199      0.008      0.001      0.300
 C6   N6 #10     O61    1   45   32    0     118.381      0.199      0.060      0.009      0.300
 O62  N6 #10     C6    32   45    1    0     118.402      0.220      0.011      0.002      0.300
 C6   N6 #10     O62    1   45   32    0     118.402      0.220      0.060      0.010      0.300
 O11  C1 #11     O12    7    3    6    0     119.113     -5.312      0.002     -0.013      0.578
 O12  C1 #11     O11    6    3    7    0     119.113     -5.312     -0.006      0.037      0.494
 O11  C1 #11     C2     7    3    1    0     126.146      1.736      0.002      0.006      0.856
 C2   C1 #11     O11    1    3    7    0     126.146      1.736      0.049      0.033      0.154
 O12  C1 #11     C2     6    3    1    0     114.661      4.945     -0.006     -0.051      0.732
 C2   C1 #11     O12    1    3    6    0     114.661      4.945      0.049      0.205      0.338
 CL2  C2 #12     C1    12    1    3    0     107.128      1.064      0.024      0.032      0.500
 C1   C2 #12     CL2    3    1   12    0     107.128      1.064      0.049      0.039      0.300
 CL2  C2 #12     C3    12    1    2    0     109.430      0.020      0.024      0.001      0.500
 C3   C2 #12     CL2    2    1   12    0     109.430      0.020      0.043      0.001      0.300
 CL2  C2 #12     C7    12    1    1    0     107.673     -1.006      0.024     -0.023      0.386
 C7   C2 #12     CL2    1    1   12    0     107.673     -1.006      0.028     -0.012      0.176
 C1   C2 #12     C3     3    1    2    0     112.060      7.231      0.049      0.019      0.022
 C3   C2 #12     C1     2    1    3    0     112.060      7.231      0.043      0.160      0.206
 C1   C2 #12     C7     3    1    1    0     110.819      3.302      0.049      0.037      0.092
 C7   C2 #12     C1     1    1    3    0     110.819      3.302      0.028      0.049      0.211
 C3   C2 #12     C7     2    1    1    0     109.600      0.155      0.043      0.003      0.197
 C7   C2 #12     C3     1    1    2    0     109.600      0.155      0.028      0.001      0.136
 C2   C3 #13     C4     1    2    2    0     131.392      9.251      0.043      0.201      0.203
 C4   C3 #13     C2     2    2    1    0     131.392      9.251      0.019      0.093      0.207
 C2   C3 #13     H2     1    2    5    0     112.704     -7.404      0.043     -0.171      0.215
 H2   C3 #13     C2     5    2    1    0     112.704     -7.404      0.010     -0.023      0.128
 C4   C3 #13     H2     2    2    5    0     115.886     -5.118      0.019     -0.052      0.207
 H2   C3 #13     C4     5    2    2    0     115.886     -5.118      0.010     -0.019      0.157
 CL4  C4 #14     C3    12    2    2    0     115.810     -4.322      0.029     -0.160      0.500
 C3   C4 #14     CL4    2    2   12    0     115.810     -4.322      0.019     -0.063      0.300
 CL4  C4 #14     C5    12    2    1    0     115.698      0.355      0.029      0.013      0.500
 C5   C4 #14     CL4    1    2   12    0     115.698      0.355      0.047      0.013      0.300
 C3   C4 #14     C5     2    2    1    0     128.488      6.347      0.019      0.064      0.207
 C5   C4 #14     C3     1    2    2    0     128.488      6.347      0.047      0.153      0.203
 CL5  C5 #15     C4    12    1    2    0     107.116     -2.294      0.048     -0.137      0.500
 C4   C5 #15     CL5    2    1   12    0     107.116     -2.294      0.047     -0.082      0.300
 CL5  C5 #15     C6    12    1    1    0     112.761      4.082      0.048      0.189      0.386
 C6   C5 #15     CL5    1    1   12    0     112.761      4.082      0.048      0.086      0.176
 CL5  C5 #15     H3    12    1    5    0     102.846     -5.316      0.048     -0.242      0.380
 H3   C5 #15     CL5    5    1   12    0     102.846     -5.316     -0.003     -0.001     -0.018
 C4   C5 #15     C6     2    1    1    0     117.357      7.912      0.047      0.185      0.197
 C6   C5 #15     C4     1    1    2    0     117.357      7.912      0.048      0.129      0.136
 C4   C5 #15     H3     2    1    5    0     106.906     -3.386      0.047     -0.094      0.234
 H3   C5 #15     C4     5    1    2    0     106.906     -3.386     -0.003      0.002      0.088
 C6   C5 #15     H3     1    1    5    0     108.736     -1.813      0.048     -0.049      0.227
 H3   C5 #15     C6     5    1    1    0     108.736     -1.813     -0.003      0.001      0.070
 CL61 C6 #16     CL62  12    1   12    0     108.888     -1.534      0.027     -0.052      0.508
 CL62 C6 #16     CL61  12    1   12    0     108.888     -1.534      0.027     -0.052      0.508
 CL61 C6 #16     N6    12    1   45    0     103.785      2.355      0.027      0.079      0.500
 N6   C6 #16     CL61  45    1   12    0     103.785      2.355      0.060      0.106      0.300
 CL61 C6 #16     C5    12    1    1    0     112.995      4.316      0.027      0.112      0.386
 C5   C6 #16     CL61   1    1   12    0     112.995      4.316      0.048      0.091      0.176
 CL62 C6 #16     N6    12    1   45    0     105.272      3.842      0.027      0.128      0.500
 N6   C6 #16     CL62  45    1   12    0     105.272      3.842      0.060      0.173      0.300
 CL62 C6 #16     C5    12    1    1    0     114.758      6.079      0.027      0.156      0.386
 C5   C6 #16     CL62   1    1   12    0     114.758      6.079      0.048      0.128      0.176
 N6   C6 #16     C5    45    1    1    0     110.306      5.278      0.060      0.238      0.300
 C5   C6 #16     N6     1    1   45    0     110.306      5.278      0.048      0.190      0.300
 C2   C7 #17     H4     1    1    5    0     110.943      0.394      0.028      0.006      0.227
 H4   C7 #17     C2     5    1    1    0     110.943      0.394      0.004      0.000      0.070
 C2   C7 #17     H5     1    1    5    0     111.670      1.121      0.028      0.018      0.227
 H5   C7 #17     C2     5    1    1    0     111.670      1.121      0.004      0.001      0.070
 C2   C7 #17     H6     1    1    5    0     112.042      1.493      0.028      0.024      0.227
 H6   C7 #17     C2     5    1    1    0     112.042      1.493      0.003      0.001      0.070
 H4   C7 #17     H5     5    1    5    0     107.699     -1.137      0.004     -0.001      0.115
 H5   C7 #17     H4     5    1    5    0     107.699     -1.137      0.004     -0.001      0.115
 H4   C7 #17     H6     5    1    5    0     107.012     -1.824      0.004     -0.002      0.115
 H6   C7 #17     H4     5    1    5    0     107.012     -1.824      0.003     -0.002      0.115
 H5   C7 #17     H6     5    1    5    0     107.228     -1.608      0.004     -0.002      0.115
 H6   C7 #17     H5     5    1    5    0     107.228     -1.608      0.003     -0.002      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =     1.8716


 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
 --------------------------------------------------------------------------------
 O61  N6   O62  C6 #16        32 45 32  1         1.200       0.005      0.150
 O61  N6   C6   O62 #9        32 45  1 32        -1.141       0.004      0.150
 O62  N6   C6   O61 #8        32 45  1 32         1.142       0.004      0.150
 O11  C1   O12  C2 #12         7  3  6  1         2.778       0.024      0.141
 O11  C1   C2   O12 #7         7  3  1  6        -3.005       0.028      0.141
 O12  C1   C2   O11 #6         6  3  1  7         2.670       0.022      0.141
 C2   C3   C4   H2 #19         1  2  2  5        -1.505       0.001      0.013
 C2   C3   H2   C4 #14         1  2  5  2         1.224       0.000      0.013
 C4   C3   H2   C2 #12         2  2  5  1        -1.255       0.000      0.013
 CL4  C4   C3   C5 #15        12  2  2  1        -0.609       0.000      0.020
 CL4  C4   C5   C3 #13        12  2  1  2         0.609       0.000      0.020
 C3   C4   C5   CL4 #2         2  2  1 12        -0.701       0.000      0.020

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0892


 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
 ------------------------------------------------------------------------------------------------------
 CL2  C2 #12     C1 #11     O11      12   1   3   7     0      92.644     0.627   0.000   0.400   0.400
 CL2  C2 #12     C1 #11     O12      12   1   3   6     0     -84.049     0.500   0.000   0.400   0.300
 CL2  C2 #12     C3 #13     C4       12   1   2   2     0     -55.497    -0.009   0.000   0.000  -0.650
 CL2  C2 #12     C3 #13     H2       12   1   2   5     0     122.872     0.000   0.000   0.000   0.000
 CL2  C2 #12     C7 #17     H4       12   1   1   5     0     175.413     0.003   0.678  -0.602   0.398
 CL2  C2 #12     C7 #17     H5       12   1   1   5     0     -64.432     0.001   0.678  -0.602   0.398
 CL2  C2 #12     C7 #17     H6       12   1   1   5     0      55.881     0.121   0.678  -0.602   0.398
 CL4  C4 #14     C3 #13     C2       12   2   2   1     0     177.164     0.029   0.000  12.000   0.000
 CL4  C4 #14     C3 #13     H2       12   2   2   5     0      -1.164     0.005   0.000  12.000   0.000
 CL4  C4 #14     C5 #15     CL5      12   2   1  12     0     -74.599     0.000   0.000   0.000   0.000
 CL4  C4 #14     C5 #15     C6       12   2   1   1     0      53.362     0.000   0.000   0.000   0.000
 CL4  C4 #14     C5 #15     H3       12   2   1   5     0     175.723     0.000   0.000   0.000   0.000
 CL5  C5 #15     C4 #14     C3       12   1   2   2     0     104.624    -0.550   0.000   0.000  -0.650
 CL5  C5 #15     C6 #16     CL61     12   1   1  12     0     170.307     0.056   0.000   0.000   0.893
 CL5  C5 #15     C6 #16     CL62     12   1   1  12     0      44.648     0.137   0.000   0.000   0.893
 CL5  C5 #15     C6 #16     N6       12   1   1  45     0     -74.033     0.039   0.000   0.000   0.300
 CL61 C6 #16     N6 #10     O61      12   1  45  32     0     113.574     0.097   0.000   0.000   0.100
 CL61 C6 #16     N6 #10     O62      12   1  45  32     0     -65.128     0.002   0.000   0.000   0.100
 CL61 C6 #16     C5 #15     C4       12   1   1   2     0      45.107     0.043   0.000   0.000   0.300
 CL61 C6 #16     C5 #15     H3       12   1   1   5     0     -76.308    -0.081   0.678  -0.602   0.398
 CL62 C6 #16     N6 #10     O61      12   1  45  32     0    -132.063     0.090   0.000   0.000   0.100
 CL62 C6 #16     N6 #10     O62      12   1  45  32     0      49.235     0.008   0.000   0.000   0.100
 CL62 C6 #16     C5 #15     C4       12   1   1   2     0     -80.552     0.079   0.000   0.000   0.300
 CL62 C6 #16     C5 #15     H3       12   1   1   5     0     158.033     0.058   0.678  -0.602   0.398
 O11  C1 #11     O12 #7     H1        7   3   6  24     0      -1.221     1.607   1.662   6.152  -0.058
 O11  C1 #11     C2 #12     C3        7   3   1   2     0     -27.387    -0.372  -0.758   0.112   0.563
 O11  C1 #11     C2 #12     C7        7   3   1   1     0    -150.161     0.250   0.825   0.139   0.325
 O12  C1 #11     C2 #12     C3        6   3   1   2     0     155.920     0.171   0.000   0.400   0.300
 O12  C1 #11     C2 #12     C7        6   3   1   1     0      33.147    -0.123  -0.117  -0.333   0.202
 O61  N6 #10     C6 #16     C5       32  45   1   1     0      -7.736     0.096   0.000   0.000   0.100
 O62  N6 #10     C6 #16     C5       32  45   1   1     0     173.562     0.003   0.000   0.000   0.100
 N6   C6 #16     C5 #15     C4       45   1   1   2     0     160.767     0.070   0.000   0.000   0.300
 N6   C6 #16     C5 #15     H3       45   1   1   5     0      39.352     0.079   0.000   0.000   0.300
 C1   C2 #12     C3 #13     C4        3   1   2   2     0      63.182    -0.806  -0.577  -0.482  -0.427
 C1   C2 #12     C3 #13     H2        3   1   2   5     0    -118.449     0.144   0.082   0.000   0.123
 C1   C2 #12     C7 #17     H4        3   1   1   5     0      58.553    -0.153  -0.256   0.058   0.000
 C1   C2 #12     C7 #17     H5        3   1   1   5     0     178.708     0.000  -0.256   0.058   0.000
 C1   C2 #12     C7 #17     H6        3   1   1   5     0     -60.980    -0.146  -0.256   0.058   0.000
 C2   C1 #11     O12 #7     H1        1   3   6  24     0     175.723     0.020  -1.166   5.078  -0.545
 C2   C3 #13     C4 #14     C5        1   2   2   1     0      -2.057    -0.387  -0.403  12.000   0.000
 C3   C2 #12     C7 #17     H4        2   1   1   5     0     -65.636    -0.111   0.321  -0.411   0.144
 C3   C2 #12     C7 #17     H5        2   1   1   5     0      54.519    -0.016   0.321  -0.411   0.144
 C3   C2 #12     C7 #17     H6        2   1   1   5     0     174.831     0.000   0.321  -0.411   0.144
 C3   C4 #14     C5 #15     C6        2   2   1   1     0    -127.415    -0.531  -0.494   0.274  -0.630
 C3   C4 #14     C5 #15     H3        2   2   1   5     0      -5.055    -0.029   0.501  -0.410  -0.535
 C4   C3 #13     C2 #12     C7        2   2   1   1     0    -173.357    -0.017  -0.494   0.274  -0.630
 C5   C4 #14     C3 #13     H2        1   2   2   5     0     179.615     0.001   0.000  12.000   0.000
 C7   C2 #12     C3 #13     H2        1   1   2   5     0       5.012     0.427   0.075   0.000   0.358

   TOTAL TORSION STRAIN ENERGY =     1.4324


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

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    71.727    22.552    64.061   -41.510    47.743     1.432

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 CL4 #2     CL2 #1      4.899   -0.142    0.026   -0.168    2.724  4.089  0.276 
 CL5 #3     CL2 #1      3.764   -0.168    0.781   -0.948    7.323  4.089  0.276 
 CL5 #3     CL4 #2      3.468    0.458    2.070   -1.612    2.874  4.089  0.276 
 CL61 #4    CL4 #2      3.708   -0.108    0.938   -1.046    3.588  4.089  0.276 
 CL61 #4    CL5 #3      4.453   -0.224    0.091   -0.316    4.652  4.089  0.276 
 CL62 #5    CL4 #2      3.364    0.964    2.925   -1.961    3.949  4.089  0.276 
 CL62 #5    CL5 #3      3.266    1.684    4.059   -2.374    6.316  4.089  0.276 
 O11 #6     CL2 #1      3.446   -0.022    0.502   -0.524   11.776  3.845  0.128 
 O11 #6     CL61 #4     3.158    0.465    1.388   -0.922   17.111  3.845  0.128 
 O12 #7     CL2 #1      3.309    0.165    0.891   -0.726   13.978  3.866  0.132 
 O61 #8     CL5 #3      3.270    0.283    1.112   -0.830   15.084  3.888  0.135 
 O61 #8     CL61 #4     3.510   -0.042    0.482   -0.524   10.549  3.888  0.135 
 O61 #8     CL62 #5     3.678   -0.115    0.271   -0.387   10.075  3.888  0.135 
 O61 #8     O11 #6      3.751   -0.069    0.038   -0.107   25.896  3.559  0.076 
 O62 #9     CL5 #3      4.441   -0.089    0.024   -0.112   11.150  3.888  0.135 
 O62 #9     CL61 #4     3.033    1.203    2.550   -1.347   12.182  3.888  0.135 
 O62 #9     CL62 #5     2.919    2.070    3.793   -1.723   12.651  3.888  0.135 
 N6 #10     CL4 #2      4.796   -0.078    0.016   -0.094   -7.673  4.059  0.141 
 N6 #10     CL5 #3      3.373    0.396    1.335   -0.939  -16.874  4.059  0.141 
 N6 #10     O11 #6      3.924   -0.065    0.045   -0.110  -38.090  3.805  0.067 
 C1 #11     CL4 #2      4.874   -0.068    0.012   -0.079   -6.222  4.038  0.136 
 C1 #11     CL5 #3      4.893   -0.066    0.011   -0.077  -12.838  4.038  0.136 
 C1 #11     CL61 #4     4.182   -0.130    0.087   -0.217  -14.994  4.038  0.136 
 C2 #12     CL4 #2      4.139   -0.131    0.092   -0.223   -4.071  4.017  0.136 
 C2 #12     CL5 #3      4.319   -0.116    0.053   -0.169  -10.782  4.017  0.136 
 C2 #12     CL61 #4     4.710   -0.079    0.017   -0.095   -9.897  4.017  0.136 
 C3 #13     CL5 #3      3.678    0.005    0.597   -0.592    5.584  4.142  0.136 
 C3 #13     CL61 #4     3.986   -0.128    0.223   -0.351    6.877  4.142  0.136 
 C3 #13     CL62 #5     4.915   -0.074    0.014   -0.089    5.590  4.142  0.136 
 C3 #13     O11 #6      2.921    1.018    1.830   -0.812   13.771  3.916  0.061 
 C3 #13     O12 #7      3.719   -0.053    0.128   -0.182   12.380  3.936  0.063 
 C4 #14     CL2 #1      3.325    0.767    1.904   -1.137   -0.039  4.142  0.136 
 C4 #14     CL61 #4     3.191    1.469    2.948   -1.479   -0.040  4.142  0.136 
 C4 #14     CL62 #5     3.586    0.109    0.806   -0.697   -0.036  4.142  0.136 
 C4 #14     O11 #6      3.179    0.277    0.748   -0.471   -0.106  3.916  0.061 
 C4 #14     O61 #8      4.169   -0.058    0.033   -0.091   -0.074  3.955  0.064 
 C4 #14     N6 #10      3.929   -0.063    0.124   -0.187    0.090  4.115  0.069 
 C4 #14     C1 #11      3.278    0.393    0.960   -0.567    0.089  4.095  0.067 
 C5 #15     CL2 #1      3.473    0.115    0.817   -0.702  -11.706  4.017  0.136 
 C5 #15     O11 #6      3.082    0.233    0.707   -0.473  -25.876  3.747  0.067 
 C5 #15     O61 #8      2.700    2.037    3.282   -1.245  -20.164  3.795  0.069 
 C5 #15     O62 #9      3.692   -0.067    0.098   -0.165  -14.818  3.795  0.069 
 C5 #15     C1 #11      3.533   -0.005    0.281   -0.285   26.152  3.961  0.068 
 C5 #15     C2 #12      3.313    0.141    0.558   -0.417   15.513  3.938  0.068 
 C6 #16     CL4 #2      3.288    0.528    1.526   -0.998   -8.567  4.017  0.136 
 C6 #16     O11 #6      3.548   -0.057    0.133   -0.190  -43.151  3.747  0.067 
 C6 #16     C1 #11      4.391   -0.051    0.018   -0.069   40.416  3.961  0.068 
 C6 #16     C3 #13      3.785   -0.047    0.168   -0.215  -15.349  4.075  0.067 
 C7 #17     O11 #6      3.659   -0.065    0.090   -0.155    0.000  3.747  0.067 
 C7 #17     O12 #7      2.764    1.417    2.431   -1.014    0.000  3.771  0.068 
 C7 #17     C4 #14      3.827   -0.054    0.147   -0.200    0.000  4.075  0.067 
 H1 #18     O11 #6      2.204   -0.006    0.069   -0.074  -31.493  2.443  0.019 
 H1 #18     C2 #12      3.249   -0.033    0.037   -0.070   18.463  3.276  0.033 
 H2 #19     CL2 #1      3.495   -0.043    0.113   -0.156   -3.056  3.713  0.053 
 H2 #19     CL4 #2      2.658    1.448    2.360   -0.912   -1.931  3.713  0.053 
 H2 #19     C1 #11      3.287   -0.010    0.096   -0.105    7.378  3.633  0.027 
 H2 #19     C5 #15      3.534   -0.028    0.035   -0.063    4.464  3.599  0.028 
 H2 #19     C7 #17      2.503    1.066    1.651   -0.586    0.000  3.599  0.028 
 H3 #20     CL2 #1      2.844    0.614    1.206   -0.591    0.000  3.713  0.053 
 H3 #20     CL4 #2      3.693   -0.053    0.056   -0.109    0.000  3.713  0.053 
 H3 #20     CL61 #4     3.132    0.102    0.420   -0.318    0.000  3.713  0.053 
 H3 #20     CL62 #5     3.733   -0.052    0.049   -0.101    0.000  3.713  0.053 
 H3 #20     O11 #6      2.401    0.765    1.308   -0.544    0.000  3.280  0.036 
 H3 #20     O61 #8      2.323    1.427    2.185   -0.758    0.000  3.368  0.034 
 H3 #20     N6 #10      2.608    0.824    1.326   -0.502    0.000  3.667  0.028 
 H3 #20     C1 #11      2.823    0.260    0.542   -0.282    0.000  3.633  0.027 
 H3 #20     C2 #12      2.862    0.185    0.434   -0.249    0.000  3.599  0.028 
 H3 #20     C3 #13      2.690    0.754    1.207   -0.453    0.000  3.793  0.025 
 H4 #21     CL2 #1      3.687   -0.053    0.057   -0.110    0.000  3.713  0.053 
 H4 #21     O12 #7      2.926    0.010    0.172   -0.162    0.000  3.325  0.035 
 H4 #21     C1 #11      2.777    0.330    0.643   -0.313    0.000  3.633  0.027 
 H4 #21     C3 #13      2.802    0.465    0.814   -0.349    0.000  3.793  0.025 
 H4 #21     H2 #19      2.538    0.028    0.148   -0.120    0.000  2.970  0.022 
 H5 #22     CL2 #1      2.940    0.370    0.848   -0.477    0.000  3.713  0.053 
 H5 #22     C1 #11      3.499   -0.026    0.044   -0.070    0.000  3.633  0.027 
 H5 #22     C3 #13      2.723    0.654    1.072   -0.418    0.000  3.793  0.025 
 H5 #22     C4 #14      4.004   -0.022    0.012   -0.034    0.000  3.793  0.025 
 H5 #22     H2 #19      2.460    0.065    0.212   -0.147    0.000  2.970  0.022 
 H6 #23     CL2 #1      2.868    0.544    1.104   -0.560    0.000  3.713  0.053 
 H6 #23     O12 #7      2.537    0.434    0.841   -0.407    0.000  3.325  0.035 
 H6 #23     C1 #11      2.813    0.275    0.563   -0.288    0.000  3.633  0.027 
 H6 #23     C3 #13      3.471   -0.013    0.075   -0.088    0.000  3.793  0.025 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


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

 New Subject Molecule:
                                                                       9832115511

 
 
 New Structure Name/Conformational Index: CUGLOF

 RING  1 HAS   5 SUBRINGS
  SUBRING           2 IS A 4-MEMBERED RING
  SUBRING           5 IS A 4-MEMBERED RING
 SUBRING  1 has  0 PI electrons
 SUBRING  3 has  0 PI electrons
 SUBRING  4 has  0 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>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 C1 #1        20    C2 #2         1    C3 #3         1    C4 #4        20
 C5 #5        20    C6 #6        20    C7 #7        20    C8 #8        20
 C9 #9         1    C10 #10       1    N1 #11       45    N2 #12       45
 N3 #13       45    O1 #14       32    O2 #15       32    O3 #16       32
 O4 #17       32    O5 #18       32    O6 #19       32    H1 #20        5
 H2 #21        5    H3 #22        5    H4 #23        5    H5 #24        5
 H6 #25        5    H7 #26        5    H8 #27        5    H9 #28        5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 C1 #1       CR4R   C2 #2       CR     C3 #3       CR     C4 #4       CR4R
 C5 #5       CR4R   C6 #6       CR4R   C7 #7       CR4R   C8 #8       CR4R
 C9 #9       CR     C10 #10     CR     N1 #11      NO2    N2 #12      NO2 
 N3 #13      NO2    O1 #14      O2N    O2 #15      O2N    O3 #16      O2N 
 O4 #17      O2N    O5 #18      O2N    O6 #19      O2N    H1 #20      HC  
 H2 #21      HC     H3 #22      HC     H4 #23      HC     H5 #24      HC  
 H6 #25      HC     H7 #26      HC     H8 #27      HC     H9 #28      HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 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      0.241    C8 #8      0.000
 C9 #9      0.480    C10 #10    0.000    N1 #11     0.800    N2 #12     0.800
 N3 #13     0.799    O1 #14    -0.520    O2 #15    -0.520    O3 #16    -0.520
 O4 #17    -0.520    O5 #18    -0.520    O6 #19    -0.520    H1 #20     0.000
 H2 #21     0.000    H3 #22     0.000    H4 #23     0.000    H5 #24     0.000
 H6 #25     0.000    H7 #26     0.000    H8 #27     0.000    H9 #28     0.000
 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    C8 #8      0.000
 C9 #9      0.000    C10 #10    0.000    N1 #11     0.000    N2 #12     0.000
 N3 #13     0.000    O1 #14     0.000    O2 #15     0.000    O3 #16     0.000
 O4 #17     0.000    O5 #18     0.000    O6 #19     0.000    H1 #20     0.000
 H2 #21     0.000    H3 #22     0.000    H4 #23     0.000    H5 #24     0.000
 H6 #25     0.000    H7 #26     0.000    H8 #27     0.000    H9 #28     0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     25.29487
 
 Bond Stretching          3.98817
 Angle Bending           43.50778
 Out-of-Plane Bending     0.05538
 Stretch-Bend            -2.08337
 Bond Torsion
     Rotatable Bonds      0.62717
     Ring Bonds          11.47085
     Total Torsion       12.09801
 Nonbonded
     vdW Repulsion       63.49792
     vdW Attraction     -40.90643
     Net vdW             22.59149
 Electrostatic          -54.86259
 
     RMS gradient =  1.47E-02 Kcal/A
 OPTIMOL>  # anal
 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      C4 #4         20   20     0      1.568    1.526    0.042     0.435     3.663
 C1 #1      C6 #6         20   20     0      1.557    1.526    0.031     0.241     3.663
 C1 #1      C9 #9         20    1     0      1.525    1.504    0.021     0.137     4.650
 C1 #1      H1 #20        20    5     0      1.092    1.093   -0.001     0.001     4.852
 C2 #2      C3 #3          1    1     0      1.560    1.508    0.052     0.751     4.258
 C2 #2      C7 #7          1   20     0      1.549    1.504    0.045     0.625     4.650
 C2 #2      C9 #9          1    1     0      1.535    1.508    0.027     0.205     4.258
 C2 #2      H2 #21         1    5     0      1.093    1.093    0.000     0.000     4.766
 C3 #3      C4 #4          1   20     0      1.553    1.504    0.049     0.723     4.650
 C3 #3      C10 #10        1    1     0      1.526    1.508    0.018     0.094     4.258
 C3 #3      H3 #22         1    5     0      1.091    1.093   -0.002     0.001     4.766
 C4 #4      C5 #5         20   20     0      1.549    1.526    0.023     0.139     3.663
 C4 #4      H4 #23        20    5     0      1.090    1.093   -0.003     0.003     4.852
 C5 #5      C6 #6         20   20     0      1.525    1.526   -0.001     0.000     3.663
 C5 #5      C8 #8         20   20     0      1.550    1.526    0.024     0.149     3.663
 C5 #5      H5 #24        20    5     0      1.087    1.093   -0.006     0.013     4.852
 C6 #6      C7 #7         20   20     0      1.545    1.526    0.019     0.096     3.663
 C6 #6      H6 #25        20    5     0      1.087    1.093   -0.006     0.011     4.852
 C7 #7      C8 #8         20   20     0      1.552    1.526    0.026     0.173     3.663
 C7 #7      N3 #13        20   45     0      1.481    1.480    0.001     0.001     3.844
 C8 #8      C10 #10       20    1     0      1.520    1.504    0.016     0.087     4.650
 C8 #8      H7 #26        20    5     0      1.090    1.093   -0.003     0.002     4.852
 C9 #9      N1 #11         1   45     0      1.486    1.480    0.006     0.009     3.844
 C9 #9      N2 #12         1   45     0      1.490    1.480    0.010     0.030     3.844
 C10 #10    H8 #27         1    5     0      1.094    1.093    0.001     0.001     4.766
 C10 #10    H9 #28         1    5     0      1.095    1.093    0.002     0.001     4.766
 N1 #11     O1 #14        45   32     0      1.237    1.233    0.004     0.010     9.420
 N1 #11     O2 #15        45   32     0      1.237    1.233    0.004     0.012     9.420
 N2 #12     O3 #16        45   32     0      1.238    1.233    0.005     0.017     9.420
 N2 #12     O4 #17        45   32     0      1.238    1.233    0.005     0.017     9.420
 N3 #13     O5 #18        45   32     0      1.234    1.233    0.001     0.001     9.420
 N3 #13     O6 #19        45   32     0      1.235    1.233    0.002     0.003     9.420

      TOTAL BOND STRAIN ENERGY =     3.9882


 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
 -------------------------------------------------------------------------------------------------
 C4   C1 #1      C6    20   20   20    4      87.482     90.294     -2.812      0.203      1.149
 C4   C1 #1      C9    20   20    1    0     104.724    113.313     -8.589      0.861      0.502
 C4   C1 #1      H1    20   20    5    0     116.553    113.940      2.613      0.083      0.564
 C6   C1 #1      C9    20   20    1    0     103.801    113.313     -9.512      1.062      0.502
 C6   C1 #1      H1    20   20    5    0     115.978    113.940      2.038      0.051      0.564
 C9   C1 #1      H1     1   20    5    0     122.281    114.057      8.224      0.583      0.417
 C3   C2 #2      C7     1    1   20    0      97.792    108.659    -10.867      2.844      1.021
 C3   C2 #2      C9     1    1    1    0     103.190    109.608     -6.418      0.803      0.851
 C3   C2 #2      H2     1    1    5    0     113.841    110.549      3.292      0.148      0.636
 C7   C2 #2      C9    20    1    1    0     105.021    108.659     -3.638      0.304      1.021
 C7   C2 #2      H2    20    1    5    0     115.286    111.000      4.286      0.276      0.706
 C9   C2 #2      H2     1    1    5    0     118.986    110.549      8.437      0.934      0.636
 C2   C3 #3      C4     1    1   20    0      99.931    108.659     -8.728      1.809      1.021
 C2   C3 #3      C10    1    1    1    0     104.285    109.608     -5.323      0.548      0.851
 C2   C3 #3      H3     1    1    5    0     115.394    110.549      4.845      0.316      0.636
 C4   C3 #3      C10   20    1    1    0     104.536    108.659     -4.123      0.391      1.021
 C4   C3 #3      H3    20    1    5    0     114.422    111.000      3.422      0.177      0.706
 C10  C3 #3      H3     1    1    5    0     116.338    110.549      5.789      0.448      0.636
 C1   C4 #4      C3    20   20    1    0     106.034    113.313     -7.279      0.613      0.502
 C1   C4 #4      C5    20   20   20    4      88.664     90.294     -1.630      0.068      1.149
 C1   C4 #4      H4    20   20    5    0     119.051    113.940      5.111      0.311      0.564
 C3   C4 #4      C5     1   20   20    0     102.270    113.313    -11.043      1.445      0.502
 C3   C4 #4      H4     1   20    5    0     118.511    114.057      4.454      0.176      0.417
 C5   C4 #4      H4    20   20    5    0     117.409    113.940      3.469      0.145      0.564
 C4   C5 #5      C6    20   20   20    4      89.311     90.294     -0.983      0.024      1.149
 C4   C5 #5      C8    20   20   20    0     105.046    108.644     -3.598      0.293      1.008
 C4   C5 #5      H5    20   20    5    0     121.105    113.940      7.165      0.603      0.564
 C6   C5 #5      C8    20   20   20    4      89.812     90.294     -0.482      0.006      1.149
 C6   C5 #5      H5    20   20    5    0     119.791    113.940      5.851      0.406      0.564
 C8   C5 #5      H5    20   20    5    0     123.137    113.940      9.197      0.979      0.564
 C1   C6 #6      C5    20   20   20    4      89.961     90.294     -0.333      0.003      1.149
 C1   C6 #6      C7    20   20   20    0     104.380    108.644     -4.264      0.414      1.008
 C1   C6 #6      H6    20   20    5    0     122.717    113.940      8.777      0.894      0.564
 C5   C6 #6      C7    20   20   20    4      88.656     90.294     -1.638      0.068      1.149
 C5   C6 #6      H6    20   20    5    0     119.131    113.940      5.191      0.321      0.564
 C7   C6 #6      H6    20   20    5    0     122.822    113.940      8.882      0.915      0.564
 C2   C7 #7      C6     1   20   20    0     103.447    113.313     -9.866      1.145      0.502
 C2   C7 #7      C8     1   20   20    0     107.966    113.313     -5.347      0.326      0.502
 C2   C7 #7      N3     1   20   45    0     116.775    108.074      8.701      1.764      1.132
 C6   C7 #7      C8    20   20   20    4      88.993     90.294     -1.301      0.043      1.149
 C6   C7 #7      N3    20   20   45    0     118.958    110.090      8.868      1.752      1.083
 C8   C7 #7      N3    20   20   45    0     116.764    110.090      6.674      1.008      1.083
 C5   C8 #8      C7    20   20   20    4      87.509     90.294     -2.785      0.199      1.149
 C5   C8 #8      C10   20   20    1    0     103.032    113.313    -10.281      1.247      0.502
 C5   C8 #8      H7    20   20    5    0     116.635    113.940      2.695      0.088      0.564
 C7   C8 #8      C10   20   20    1    0     104.207    113.313     -9.106      0.971      0.502
 C7   C8 #8      H7    20   20    5    0     118.683    113.940      4.743      0.269      0.564
 C10  C8 #8      H7     1   20    5    0     120.942    114.057      6.885      0.413      0.417
 C1   C9 #9      C2    20    1    1    0      97.096    108.659    -11.563      3.234      1.021
 C1   C9 #9      N1    20    1   45    0     114.542    106.335      8.207      1.627      1.169
 C1   C9 #9      N2    20    1   45    0     114.044    106.335      7.709      1.441      1.169
 C2   C9 #9      N1     1    1   45    0     114.413    105.028      9.385      2.160      1.197
 C2   C9 #9      N2     1    1   45    0     113.423    105.028      8.395      1.741      1.197
 N1   C9 #9      N2    45    1   45    0     103.807    102.088      1.719      0.089      1.391
 C3   C10 #10    C8     1    1   20    0      97.031    108.659    -11.628      3.272      1.021
 C3   C10 #10    H8     1    1    5    0     112.597    110.549      2.048      0.058      0.636
 C3   C10 #10    H9     1    1    5    0     112.648    110.549      2.099      0.061      0.636
 C8   C10 #10    H8    20    1    5    0     112.437    111.000      1.437      0.032      0.706
 C8   C10 #10    H9    20    1    5    0     111.929    111.000      0.929      0.013      0.706
 H8   C10 #10    H9     5    1    5    0     109.752    108.836      0.916      0.009      0.516
 C9   N1 #11     O1     1   45   32    0     117.353    118.182     -0.829      0.019      1.260
 C9   N1 #11     O2     1   45   32    0     117.489    118.182     -0.693      0.013      1.260
 O1   N1 #11     O2    32   45   32    0     125.139    128.036     -2.897      0.275      1.467
 C9   N2 #12     O3     1   45   32    0     117.652    118.182     -0.530      0.008      1.260
 C9   N2 #12     O4     1   45   32    0     117.580    118.182     -0.602      0.010      1.260
 O3   N2 #12     O4    32   45   32    0     124.733    128.036     -3.303      0.359      1.467
 C7   N3 #13     O5    20   45   32    0     117.228    118.893     -1.665      0.077      1.245
 C7   N3 #13     O6    20   45   32    0     116.808    118.893     -2.085      0.120      1.245
 O5   N3 #13     O6    32   45   32    0     125.963    128.036     -2.073      0.140      1.467

     TOTAL ANGLE STRAIN ENERGY =    43.5078


 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
 -------------------------------------------------------------------------------------------------
 C4   C1 #1      C6    20   20   20    4      87.482     -2.812      0.042     -0.085      0.283
 C6   C1 #1      C4    20   20   20    4      87.482     -2.812      0.031     -0.062      0.283
 C4   C1 #1      C9    20   20    1    0     104.724     -8.589      0.042     -0.004      0.004
 C9   C1 #1      C4     1   20   20    0     104.724     -8.589      0.021     -0.080      0.179
 C4   C1 #1      H1    20   20    5    0     116.553      2.613      0.042      0.022      0.079
 H1   C1 #1      C4     5   20   20    0     116.553      2.613     -0.001     -0.001      0.101
 C6   C1 #1      C9    20   20    1    0     103.801     -9.512      0.031     -0.003      0.004
 C9   C1 #1      C6     1   20   20    0     103.801     -9.512      0.021     -0.088      0.179
 C6   C1 #1      H1    20   20    5    0     115.978      2.038      0.031      0.013      0.079
 H1   C1 #1      C6     5   20   20    0     115.978      2.038     -0.001     -0.001      0.101
 C9   C1 #1      H1     1   20    5    0     122.281      8.224      0.021      0.124      0.290
 H1   C1 #1      C9     5   20    1    0     122.281      8.224     -0.001     -0.003      0.098
 C3   C2 #2      C7     1    1   20    0      97.792    -10.867      0.052     -0.427      0.300
 C7   C2 #2      C3    20    1    1    0      97.792    -10.867      0.045     -0.370      0.300
 C3   C2 #2      C9     1    1    1    0     103.190     -6.418      0.052     -0.173      0.206
 C9   C2 #2      C3     1    1    1    0     103.190     -6.418      0.027     -0.088      0.206
 C3   C2 #2      H2     1    1    5    0     113.841      3.292      0.052      0.098      0.227
 H2   C2 #2      C3     5    1    1    0     113.841      3.292      0.000      0.000      0.070
 C7   C2 #2      C9    20    1    1    0     105.021     -3.638      0.045     -0.124      0.300
 C9   C2 #2      C7     1    1   20    0     105.021     -3.638      0.027     -0.073      0.300
 C7   C2 #2      H2    20    1    5    0     115.286      4.286      0.045      0.159      0.327
 H2   C2 #2      C7     5    1   20    0     115.286      4.286      0.000      0.000      0.069
 C9   C2 #2      H2     1    1    5    0     118.986      8.437      0.027      0.128      0.227
 H2   C2 #2      C9     5    1    1    0     118.986      8.437      0.000      0.000      0.070
 C2   C3 #3      C4     1    1   20    0      99.931     -8.728      0.052     -0.343      0.300
 C4   C3 #3      C2    20    1    1    0      99.931     -8.728      0.049     -0.321      0.300
 C2   C3 #3      C10    1    1    1    0     104.285     -5.323      0.052     -0.144      0.206
 C10  C3 #3      C2     1    1    1    0     104.285     -5.323      0.018     -0.049      0.206
 C2   C3 #3      H3     1    1    5    0     115.394      4.845      0.052      0.144      0.227
 H3   C3 #3      C2     5    1    1    0     115.394      4.845     -0.002     -0.001      0.070
 C4   C3 #3      C10   20    1    1    0     104.536     -4.123      0.049     -0.152      0.300
 C10  C3 #3      C4     1    1   20    0     104.536     -4.123      0.018     -0.055      0.300
 C4   C3 #3      H3    20    1    5    0     114.422      3.422      0.049      0.137      0.327
 H3   C3 #3      C4     5    1   20    0     114.422      3.422     -0.002     -0.001      0.069
 C10  C3 #3      H3     1    1    5    0     116.338      5.789      0.018      0.059      0.227
 H3   C3 #3      C10    5    1    1    0     116.338      5.789     -0.002     -0.002      0.070
 C1   C4 #4      C3    20   20    1    0     106.034     -7.279      0.042     -0.003      0.004
 C3   C4 #4      C1     1   20   20    0     106.034     -7.279      0.049     -0.160      0.179
 C1   C4 #4      C5    20   20   20    4      88.664     -1.630      0.042     -0.049      0.283
 C5   C4 #4      C1    20   20   20    4      88.664     -1.630      0.023     -0.027      0.283
 C1   C4 #4      H4    20   20    5    0     119.051      5.111      0.042      0.043      0.079
 H4   C4 #4      C1     5   20   20    0     119.051      5.111     -0.003     -0.004      0.101
 C3   C4 #4      C5     1   20   20    0     102.270    -11.043      0.049     -0.242      0.179
 C5   C4 #4      C3    20   20    1    0     102.270    -11.043      0.023     -0.003      0.004
 C3   C4 #4      H4     1   20    5    0     118.511      4.454      0.049      0.158      0.290
 H4   C4 #4      C3     5   20    1    0     118.511      4.454     -0.003     -0.003      0.098
 C5   C4 #4      H4    20   20    5    0     117.409      3.469      0.023      0.016      0.079
 H4   C4 #4      C5     5   20   20    0     117.409      3.469     -0.003     -0.003      0.101
 C4   C5 #5      C6    20   20   20    4      89.311     -0.983      0.023     -0.016      0.283
 C6   C5 #5      C4    20   20   20    4      89.311     -0.983     -0.001      0.001      0.283
 C4   C5 #5      C8    20   20   20    0     105.046     -3.598      0.023     -0.064      0.300
 C8   C5 #5      C4    20   20   20    0     105.046     -3.598      0.024     -0.066      0.300
 C4   C5 #5      H5    20   20    5    0     121.105      7.165      0.023      0.033      0.079
 H5   C5 #5      C4     5   20   20    0     121.105      7.165     -0.006     -0.011      0.101
 C6   C5 #5      C8    20   20   20    4      89.812     -0.482     -0.001      0.000      0.283
 C8   C5 #5      C6    20   20   20    4      89.812     -0.482      0.024     -0.008      0.283
 C6   C5 #5      H5    20   20    5    0     119.791      5.851     -0.001     -0.001      0.079
 H5   C5 #5      C6     5   20   20    0     119.791      5.851     -0.006     -0.009      0.101
 C8   C5 #5      H5    20   20    5    0     123.137      9.197      0.024      0.044      0.079
 H5   C5 #5      C8     5   20   20    0     123.137      9.197     -0.006     -0.014      0.101
 C1   C6 #6      C5    20   20   20    4      89.961     -0.333      0.031     -0.007      0.283
 C5   C6 #6      C1    20   20   20    4      89.961     -0.333     -0.001      0.000      0.283
 C1   C6 #6      C7    20   20   20    0     104.380     -4.264      0.031     -0.100      0.300
 C7   C6 #6      C1    20   20   20    0     104.380     -4.264      0.019     -0.063      0.300
 C1   C6 #6      H6    20   20    5    0     122.717      8.777      0.031      0.054      0.079
 H6   C6 #6      C1     5   20   20    0     122.717      8.777     -0.006     -0.012      0.101
 C5   C6 #6      C7    20   20   20    4      88.656     -1.638     -0.001      0.001      0.283
 C7   C6 #6      C5    20   20   20    4      88.656     -1.638      0.019     -0.023      0.283
 C5   C6 #6      H6    20   20    5    0     119.131      5.191     -0.001     -0.001      0.079
 H6   C6 #6      C5     5   20   20    0     119.131      5.191     -0.006     -0.007      0.101
 C7   C6 #6      H6    20   20    5    0     122.822      8.882      0.019      0.034      0.079
 H6   C6 #6      C7     5   20   20    0     122.822      8.882     -0.006     -0.013      0.101
 C2   C7 #7      C6     1   20   20    0     103.447     -9.866      0.045     -0.201      0.179
 C6   C7 #7      C2    20   20    1    0     103.447     -9.866      0.019     -0.002      0.004
 C2   C7 #7      C8     1   20   20    0     107.966     -5.347      0.045     -0.109      0.179
 C8   C7 #7      C2    20   20    1    0     107.966     -5.347      0.026     -0.001      0.004
 C2   C7 #7      N3     1   20   45    0     116.775      8.701      0.045      0.296      0.300
 N3   C7 #7      C2    45   20    1    0     116.775      8.701      0.001      0.010      0.300
 C6   C7 #7      C8    20   20   20    4      88.993     -1.301      0.019     -0.018      0.283
 C8   C7 #7      C6    20   20   20    4      88.993     -1.301      0.026     -0.024      0.283
 C6   C7 #7      N3    20   20   45    0     118.958      8.868      0.019      0.130      0.300
 N3   C7 #7      C6    45   20   20    0     118.958      8.868      0.001      0.010      0.300
 C8   C7 #7      N3    20   20   45    0     116.764      6.674      0.026      0.132      0.300
 N3   C7 #7      C8    45   20   20    0     116.764      6.674      0.001      0.007      0.300
 C5   C8 #8      C7    20   20   20    4      87.509     -2.785      0.024     -0.048      0.283
 C7   C8 #8      C5    20   20   20    4      87.509     -2.785      0.026     -0.052      0.283
 C5   C8 #8      C10   20   20    1    0     103.032    -10.281      0.024     -0.003      0.004
 C10  C8 #8      C5     1   20   20    0     103.032    -10.281      0.016     -0.076      0.179
 C5   C8 #8      H7    20   20    5    0     116.635      2.695      0.024      0.013      0.079
 H7   C8 #8      C5     5   20   20    0     116.635      2.695     -0.003     -0.002      0.101
 C7   C8 #8      C10   20   20    1    0     104.207     -9.106      0.026     -0.002      0.004
 C10  C8 #8      C7     1   20   20    0     104.207     -9.106      0.016     -0.067      0.179
 C7   C8 #8      H7    20   20    5    0     118.683      4.743      0.026      0.025      0.079
 H7   C8 #8      C7     5   20   20    0     118.683      4.743     -0.003     -0.003      0.101
 C10  C8 #8      H7     1   20    5    0     120.942      6.885      0.016      0.082      0.290
 H7   C8 #8      C10    5   20    1    0     120.942      6.885     -0.003     -0.004      0.098
 C1   C9 #9      C2    20    1    1    0      97.096    -11.563      0.021     -0.180      0.300
 C2   C9 #9      C1     1    1   20    0      97.096    -11.563      0.027     -0.232      0.300
 C1   C9 #9      N1    20    1   45    0     114.542      8.207      0.021      0.128      0.300
 N1   C9 #9      C1    45    1   20    0     114.542      8.207      0.006      0.035      0.300
 C1   C9 #9      N2    20    1   45    0     114.044      7.709      0.021      0.120      0.300
 N2   C9 #9      C1    45    1   20    0     114.044      7.709      0.010      0.061      0.300
 C2   C9 #9      N1     1    1   45    0     114.413      9.385      0.027      0.188      0.300
 N1   C9 #9      C2    45    1    1    0     114.413      9.385      0.006      0.041      0.300
 C2   C9 #9      N2     1    1   45    0     113.423      8.395      0.027      0.168      0.300
 N2   C9 #9      C2    45    1    1    0     113.423      8.395      0.010      0.066      0.300
 N1   C9 #9      N2    45    1   45    0     103.807      1.719      0.006      0.007      0.300
 N2   C9 #9      N1    45    1   45    0     103.807      1.719      0.010      0.014      0.300
 C3   C10 #10    C8     1    1   20    0      97.031    -11.628      0.018     -0.156      0.300
 C8   C10 #10    C3    20    1    1    0      97.031    -11.628      0.016     -0.144      0.300
 C3   C10 #10    H8     1    1    5    0     112.597      2.048      0.018      0.021      0.227
 H8   C10 #10    C3     5    1    1    0     112.597      2.048      0.001      0.000      0.070
 C3   C10 #10    H9     1    1    5    0     112.648      2.099      0.018      0.021      0.227
 H9   C10 #10    C3     5    1    1    0     112.648      2.099      0.002      0.001      0.070
 C8   C10 #10    H8    20    1    5    0     112.437      1.437      0.016      0.019      0.327
 H8   C10 #10    C8     5    1   20    0     112.437      1.437      0.001      0.000      0.069
 C8   C10 #10    H9    20    1    5    0     111.929      0.929      0.016      0.013      0.327
 H9   C10 #10    C8     5    1   20    0     111.929      0.929      0.002      0.000      0.069
 H8   C10 #10    H9     5    1    5    0     109.752      0.916      0.001      0.000      0.115
 H9   C10 #10    H8     5    1    5    0     109.752      0.916      0.002      0.000      0.115
 C9   N1 #11     O1     1   45   32    0     117.353     -0.829      0.006     -0.004      0.300
 O1   N1 #11     C9    32   45    1    0     117.353     -0.829      0.004     -0.002      0.300
 C9   N1 #11     O2     1   45   32    0     117.489     -0.693      0.006     -0.003      0.300
 O2   N1 #11     C9    32   45    1    0     117.489     -0.693      0.004     -0.002      0.300
 O1   N1 #11     O2    32   45   32    0     125.139     -2.897      0.004     -0.009      0.300
 O2   N1 #11     O1    32   45   32    0     125.139     -2.897      0.004     -0.009      0.300
 C9   N2 #12     O3     1   45   32    0     117.652     -0.530      0.010     -0.004      0.300
 O3   N2 #12     C9    32   45    1    0     117.652     -0.530      0.005     -0.002      0.300
 C9   N2 #12     O4     1   45   32    0     117.580     -0.602      0.010     -0.005      0.300
 O4   N2 #12     C9    32   45    1    0     117.580     -0.602      0.005     -0.002      0.300
 O3   N2 #12     O4    32   45   32    0     124.733     -3.303      0.005     -0.013      0.300
 O4   N2 #12     O3    32   45   32    0     124.733     -3.303      0.005     -0.013      0.300
 C7   N3 #13     O5    20   45   32    0     117.228     -1.665      0.001     -0.002      0.300
 O5   N3 #13     C7    32   45   20    0     117.228     -1.665      0.001     -0.002      0.300
 C7   N3 #13     O6    20   45   32    0     116.808     -2.085      0.001     -0.002      0.300
 O6   N3 #13     C7    32   45   20    0     116.808     -2.085      0.002     -0.003      0.300
 O5   N3 #13     O6    32   45   32    0     125.963     -2.073      0.001     -0.002      0.300
 O6   N3 #13     O5    32   45   32    0     125.963     -2.073      0.002     -0.003      0.300

     TOTAL STRETCH-BEND STRAIN ENERGY =    -2.0834


 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
 --------------------------------------------------------------------------------
 C9   N1   O1   O2 #15         1 45 32 32        -1.359       0.006      0.150
 C9   N1   O2   O1 #14         1 45 32 32         1.361       0.006      0.150
 O1   N1   O2   C9 #9         32 45 32  1        -1.476       0.007      0.150
 C9   N2   O3   O4 #17         1 45 32 32         1.835       0.011      0.150
 C9   N2   O4   O3 #16         1 45 32 32        -1.834       0.011      0.150
 O3   N2   O4   C9 #9         32 45 32  1         1.978       0.013      0.150
 C7   N3   O5   O6 #19        20 45 32 32        -0.318       0.000      0.150
 C7   N3   O6   O5 #18        20 45 32 32         0.317       0.000      0.150
 O5   N3   O6   C7 #7         32 45 32 20        -0.349       0.000      0.150

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0554


 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   C4 #4      C3 #3      C2       20  20   1   1     5     -15.636     0.295   0.000   0.000   0.350
 C1   C4 #4      C3 #3      C10      20  20   1   1     0    -123.345     0.347   0.000   0.000   0.350
 C1   C4 #4      C3 #3      H3       20  20   1   5     0     108.257     0.328   0.000   0.000   0.361
 C1   C4 #4      C5 #5      C6       20  20  20  20     4      16.168     0.000   0.000   0.000   0.000
 C1   C4 #4      C5 #5      C8       20  20  20  20     0     105.788     0.174   0.000   0.000   0.200
 C1   C4 #4      C5 #5      H5       20  20  20   5     0    -108.796     0.262  -0.057   0.000   0.307
 C1   C6 #6      C5 #5      C4       20  20  20  20     4     -16.283     0.000   0.000   0.000   0.000
 C1   C6 #6      C5 #5      C8       20  20  20  20     0    -121.333     0.200   0.000   0.000   0.200
 C1   C6 #6      C5 #5      H5       20  20  20   5     0     109.764     0.267  -0.057   0.000   0.307
 C1   C6 #6      C7 #7      C2       20  20  20   1     5      -1.697     0.236   0.000   0.000   0.236
 C1   C6 #6      C7 #7      C8       20  20  20  20     0     106.543     0.176   0.000   0.000   0.200
 C1   C6 #6      C7 #7      N3       20  20  20  45     0    -133.125     0.177   0.000   0.000   0.200
 C1   C9 #9      C2 #2      C3       20   1   1   1     5     -53.998    -0.328   0.200  -0.800   1.500
 C1   C9 #9      C2 #2      C7       20   1   1  20     5      47.952    -0.130   0.200  -0.800   1.500
 C1   C9 #9      C2 #2      H2       20   1   1   5     0     178.814     0.000   0.000   0.000   0.300
 C1   C9 #9      N1 #11     O1       20   1  45  32     0    -144.409     0.064   0.000   0.000   0.100
 C1   C9 #9      N1 #11     O2       20   1  45  32     0      34.059     0.039   0.000   0.000   0.100
 C1   C9 #9      N2 #12     O3       20   1  45  32     0     148.688     0.053   0.000   0.000   0.100
 C1   C9 #9      N2 #12     O4       20   1  45  32     0     -29.241     0.052   0.000   0.000   0.100
 C2   C3 #3      C4 #4      C5        1   1  20  20     0      76.523     0.062   0.000   0.000   0.350
 C2   C3 #3      C4 #4      H4        1   1  20   5     0    -152.613     0.151   0.000   0.000   0.350
 C2   C3 #3      C10 #10    C8        1   1   1  20     5     -54.237    -0.334   0.200  -0.800   1.500
 C2   C3 #3      C10 #10    H8        1   1   1   5     0      63.659    -0.042   0.639  -0.630   0.264
 C2   C3 #3      C10 #10    H9        1   1   1   5     0    -171.571     0.003   0.639  -0.630   0.264
 C2   C7 #7      C6 #6      C5        1  20  20  20     0     -91.311    -0.020  -0.063  -0.064   0.140
 C2   C7 #7      C6 #6      H6        1  20  20   5     0     144.334     0.258   0.067   0.081   0.347
 C2   C7 #7      C8 #8      C5        1  20  20  20     0      87.161    -0.037  -0.063  -0.064   0.140
 C2   C7 #7      C8 #8      C10       1  20  20   1     5     -15.655     0.199   0.000   0.000   0.236
 C2   C7 #7      C8 #8      H7        1  20  20   5     0    -153.650     0.160   0.067   0.081   0.347
 C2   C7 #7      N3 #13     O5        1  20  45  32     0    -107.078     0.000   0.000   0.000   0.000
 C2   C7 #7      N3 #13     O6        1  20  45  32     0      72.566     0.000   0.000   0.000   0.000
 C2   C9 #9      C1 #1      C4        1   1  20  20     5      42.550     0.068   0.000   0.000   0.350
 C2   C9 #9      C1 #1      C6        1   1  20  20     5     -48.469     0.031   0.000   0.000   0.350
 C2   C9 #9      C1 #1      H1        1   1  20   5     0     178.006     0.001   0.000   0.000   0.350
 C2   C9 #9      N1 #11     O1        1   1  45  32     0     -33.531     0.041   0.000   0.000   0.100
 C2   C9 #9      N1 #11     O2        1   1  45  32     0     144.937     0.063   0.000   0.000   0.100
 C2   C9 #9      N2 #12     O3        1   1  45  32     0      38.769     0.028   0.000   0.000   0.100
 C2   C9 #9      N2 #12     O4        1   1  45  32     0    -139.161     0.077   0.000   0.000   0.100
 C3   C2 #2      C7 #7      C6        1   1  20  20     0      76.871     0.064   0.000   0.000   0.350
 C3   C2 #2      C7 #7      C8        1   1  20  20     5     -16.485     0.289   0.000   0.000   0.350
 C3   C2 #2      C7 #7      N3        1   1  20  45     0    -150.421     0.171   0.000   0.000   0.350
 C3   C2 #2      C9 #9      N1        1   1   1  45     0    -175.073     0.005   0.000   0.000   0.300
 C3   C2 #2      C9 #9      N2        1   1   1  45     0      66.094     0.008   0.000   0.000   0.300
 C3   C4 #4      C1 #1      C6        1  20  20  20     0      86.545    -0.040  -0.063  -0.064   0.140
 C3   C4 #4      C1 #1      C9        1  20  20   1     5     -17.066     0.192   0.000   0.000   0.236
 C3   C4 #4      C1 #1      H1        1  20  20   5     0    -155.540     0.141   0.067   0.081   0.347
 C3   C4 #4      C5 #5      C6        1  20  20  20     0     -89.954    -0.026  -0.063  -0.064   0.140
 C3   C4 #4      C5 #5      C8        1  20  20  20     5      -0.334     0.236   0.000   0.000   0.236
 C3   C4 #4      C5 #5      H5        1  20  20   5     0     145.082     0.250   0.067   0.081   0.347
 C3   C10 #10    C8 #8      C5        1   1  20  20     5     -49.513     0.026   0.000   0.000   0.350
 C3   C10 #10    C8 #8      C7        1   1  20  20     5      41.207     0.078   0.000   0.000   0.350
 C3   C10 #10    C8 #8      H7        1   1  20   5     0     178.012     0.001   0.000   0.000   0.350
 C4   C1 #1      C6 #6      C5       20  20  20  20     4      16.096     0.000   0.000   0.000   0.000
 C4   C1 #1      C6 #6      C7       20  20  20  20     0     -72.507     0.021   0.000   0.000   0.200
 C4   C1 #1      C6 #6      H6       20  20  20   5     0     141.417     0.214  -0.057   0.000   0.307
 C4   C1 #1      C9 #9      N1       20  20   1  45     0     163.528     0.061   0.000   0.000   0.350
 C4   C1 #1      C9 #9      N2       20  20   1  45     0     -77.066     0.065   0.000   0.000   0.350
 C4   C3 #3      C2 #2      C7       20   1   1  20     0     -64.009     0.003   0.000   0.000   0.300
 C4   C3 #3      C2 #2      C9       20   1   1   1     5      43.494     0.057   0.200  -0.800   1.500
 C4   C3 #3      C2 #2      H2       20   1   1   5     0     173.864     0.008   0.000   0.000   0.300
 C4   C3 #3      C10 #10    C8       20   1   1  20     5      50.233    -0.213   0.200  -0.800   1.500
 C4   C3 #3      C10 #10    H8       20   1   1   5     0     168.128     0.028   0.000   0.000   0.300
 C4   C3 #3      C10 #10    H9       20   1   1   5     0     -67.101     0.010   0.000   0.000   0.300
 C4   C5 #5      C6 #6      C7       20  20  20  20     0      88.102     0.090   0.000   0.000   0.200
 C4   C5 #5      C6 #6      H6       20  20  20   5     0    -144.480     0.192  -0.057   0.000   0.307
 C4   C5 #5      C8 #8      C7       20  20  20  20     0     -72.353     0.020   0.000   0.000   0.200
 C4   C5 #5      C8 #8      C10      20  20  20   1     5      31.656     0.108   0.000   0.000   0.236
 C4   C5 #5      C8 #8      H7       20  20  20   5     0     166.607     0.035  -0.057   0.000   0.307
 C5   C4 #4      C1 #1      C6       20  20  20  20     4     -15.840     0.000   0.000   0.000   0.000
 C5   C4 #4      C1 #1      C9       20  20  20   1     0    -119.451     0.075  -0.063  -0.064   0.140
 C5   C4 #4      C1 #1      H1       20  20  20   5     0     102.075     0.222  -0.057   0.000   0.307
 C5   C4 #4      C3 #3      C10      20  20   1   1     5     -31.186     0.164   0.000   0.000   0.350
 C5   C4 #4      C3 #3      H3       20  20   1   5     0    -159.583     0.094   0.000   0.000   0.361
 C5   C6 #6      C1 #1      C9       20  20  20   1     0     120.643     0.077  -0.063  -0.064   0.140
 C5   C6 #6      C1 #1      H1       20  20  20   5     0    -102.349     0.224  -0.057   0.000   0.307
 C5   C6 #6      C7 #7      C8       20  20  20  20     4      16.928     0.000   0.000   0.000   0.000
 C5   C6 #6      C7 #7      N3       20  20  20  45     0     137.260     0.162   0.000   0.000   0.200
 C5   C8 #8      C7 #7      C6       20  20  20  20     4     -16.656     0.000   0.000   0.000   0.000
 C5   C8 #8      C7 #7      N3       20  20  20  45     0    -138.897     0.155   0.000   0.000   0.200
 C5   C8 #8      C10 #10    H8       20  20   1   5     0    -167.534     0.037   0.000   0.000   0.361
 C5   C8 #8      C10 #10    H9       20  20   1   5     0      68.385     0.017   0.000   0.000   0.361
 C6   C1 #1      C4 #4      H4       20  20  20   5     0    -136.757     0.244  -0.057   0.000   0.307
 C6   C1 #1      C9 #9      N1       20  20   1  45     0      72.509     0.036   0.000   0.000   0.350
 C6   C1 #1      C9 #9      N2       20  20   1  45     0    -168.084     0.033   0.000   0.000   0.350
 C6   C5 #5      C4 #4      H4       20  20  20   5     0     138.515     0.233  -0.057   0.000   0.307
 C6   C5 #5      C8 #8      C7       20  20  20  20     4      16.883     0.000   0.000   0.000   0.000
 C6   C5 #5      C8 #8      C10      20  20  20   1     0     120.892     0.077  -0.063  -0.064   0.140
 C6   C5 #5      C8 #8      H7       20  20  20   5     0    -104.157     0.236  -0.057   0.000   0.307
 C6   C7 #7      C2 #2      C9       20  20   1   1     5     -29.101     0.183   0.000   0.000   0.350
 C6   C7 #7      C2 #2      H2       20  20   1   5     0    -162.076     0.074   0.000   0.000   0.361
 C6   C7 #7      C8 #8      C10      20  20  20   1     0    -119.471     0.075  -0.063  -0.064   0.140
 C6   C7 #7      C8 #8      H7       20  20  20   5     0     102.533     0.225  -0.057   0.000   0.307
 C6   C7 #7      N3 #13     O5       20  20  45  32     0      18.156     0.000   0.000   0.000   0.000
 C6   C7 #7      N3 #13     O6       20  20  45  32     0    -162.200     0.000   0.000   0.000   0.000
 C7   C2 #2      C3 #3      C10      20   1   1   1     5      43.901     0.038   0.200  -0.800   1.500
 C7   C2 #2      C3 #3      H3       20   1   1   5     0     172.779     0.011   0.000   0.000   0.300
 C7   C2 #2      C9 #9      N1       20   1   1  45     0     -73.123     0.034   0.000   0.000   0.300
 C7   C2 #2      C9 #9      N2       20   1   1  45     0     168.044     0.028   0.000   0.000   0.300
 C7   C6 #6      C1 #1      C9       20  20  20   1     5      32.040     0.105   0.000   0.000   0.236
 C7   C6 #6      C1 #1      H1       20  20  20   5     0     169.048     0.024  -0.057   0.000   0.307
 C7   C6 #6      C5 #5      C8       20  20  20  20     4     -16.948     0.000   0.000   0.000   0.000
 C7   C6 #6      C5 #5      H5       20  20  20   5     0    -145.851     0.182  -0.057   0.000   0.307
 C7   C8 #8      C5 #5      H5       20  20  20   5     0     143.125     0.202  -0.057   0.000   0.307
 C7   C8 #8      C10 #10    H8       20  20   1   5     0     -76.813     0.066   0.000   0.000   0.361
 C7   C8 #8      C10 #10    H9       20  20   1   5     0     159.105     0.098   0.000   0.000   0.361
 C8   C5 #5      C4 #4      H4       20  20  20   5     0    -131.865     0.269  -0.057   0.000   0.307
 C8   C5 #5      C6 #6      H6       20  20  20   5     0     110.470     0.270  -0.057   0.000   0.307
 C8   C7 #7      C2 #2      C9       20  20   1   1     0    -122.457     0.349   0.000   0.000   0.350
 C8   C7 #7      C2 #2      H2       20  20   1   5     0     104.568     0.305   0.000   0.000   0.361
 C8   C7 #7      C6 #6      H6       20  20  20   5     0    -107.427     0.255  -0.057   0.000   0.307
 C8   C7 #7      N3 #13     O5       20  20  45  32     0     123.025     0.000   0.000   0.000   0.000
 C8   C7 #7      N3 #13     O6       20  20  45  32     0     -57.332     0.000   0.000   0.000   0.000
 C8   C10 #10    C3 #3      H3       20   1   1   5     0     177.458     0.001   0.000   0.000   0.300
 C9   C1 #1      C4 #4      H4        1  20  20   5     0     119.632     0.425   0.067   0.081   0.347
 C9   C1 #1      C6 #6      H6        1  20  20   5     0    -114.036     0.426   0.067   0.081   0.347
 C9   C2 #2      C3 #3      C10       1   1   1   1     0     151.404     0.316   0.103   0.681   0.332
 C9   C2 #2      C3 #3      H3        1   1   1   5     0     -79.718    -0.169   0.639  -0.630   0.264
 C9   C2 #2      C7 #7      N3        1   1  20  45     0     103.606     0.289   0.000   0.000   0.350
 C10  C3 #3      C2 #2      H2        1   1   1   5     0     -78.226    -0.163   0.639  -0.630   0.264
 C10  C3 #3      C4 #4      H4        1   1  20   5     0      99.678     0.260   0.000   0.000   0.350
 C10  C8 #8      C5 #5      H5        1  20  20   5     0    -112.866     0.424   0.067   0.081   0.347
 C10  C8 #8      C7 #7      N3        1  20  20  45     0     118.287     0.200   0.000   0.000   0.200
 N1   C9 #9      C1 #1      H1       45   1  20   5     0     -61.016     0.000   0.000   0.000   0.350
 N1   C9 #9      C2 #2      H2       45   1   1   5     0      57.739     0.001   0.000   0.000   0.300
 N1   C9 #9      N2 #12     O3       45   1  45  32     0     -86.002     0.040   0.000   0.000   0.100
 N1   C9 #9      N2 #12     O4       45   1  45  32     0      96.069     0.066   0.000   0.000   0.100
 N2   C9 #9      C1 #1      H1       45   1  20   5     0      58.390     0.001   0.000   0.000   0.350
 N2   C9 #9      C2 #2      H2       45   1   1   5     0     -61.094     0.000   0.000   0.000   0.300
 N2   C9 #9      N1 #11     O1       45   1  45  32     0      90.600     0.052   0.000   0.000   0.100
 N2   C9 #9      N1 #11     O2       45   1  45  32     0     -90.932     0.052   0.000   0.000   0.100
 N3   C7 #7      C2 #2      H2       45  20   1   5     0     -29.368     0.181   0.000   0.000   0.350
 N3   C7 #7      C6 #6      H6       45  20  20   5     0      12.906     0.178   0.000   0.000   0.200
 N3   C7 #7      C8 #8      H7       45  20  20   5     0     -19.708     0.151   0.000   0.000   0.200
 H1   C1 #1      C4 #4      H4        5  20  20   5     0     -18.842     0.329   0.000   0.000   0.424
 H1   C1 #1      C6 #6      H6        5  20  20   5     0      22.972     0.288   0.000   0.000   0.424
 H2   C2 #2      C3 #3      H3        5   1   1   5     0      50.652    -0.578   0.284  -1.386   0.314
 H3   C3 #3      C4 #4      H4        5   1  20   5     0     -28.719     0.184   0.000   0.000   0.344
 H3   C3 #3      C10 #10    H8        5   1   1   5     0     -64.646    -0.924   0.284  -1.386   0.314
 H3   C3 #3      C10 #10    H9        5   1   1   5     0      60.125    -0.829   0.284  -1.386   0.314
 H4   C4 #4      C5 #5      H5        5  20  20   5     0      13.551     0.373   0.000   0.000   0.424
 H5   C5 #5      C6 #6      H6        5  20  20   5     0     -18.433     0.333   0.000   0.000   0.424
 H5   C5 #5      C8 #8      H7        5  20  20   5     0      22.085     0.297   0.000   0.000   0.424
 H7   C8 #8      C10 #10    H8        5  20   1   5     0      59.991     0.000   0.000   0.000   0.344
 H7   C8 #8      C10 #10    H9        5  20   1   5     0     -64.090     0.004   0.000   0.000   0.344

   TOTAL TORSION STRAIN ENERGY =    12.0980


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

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
   -31.644    22.591    63.498   -40.906   -54.863     0.627

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C5 #5      C2 #2       2.863    1.558    2.623   -1.065    0.000  3.938  0.068 
 C6 #6      C3 #3       2.844    1.686    2.798   -1.112    0.000  3.938  0.068 
 C7 #7      C4 #4       2.606    4.242    6.179   -1.938    0.000  3.938  0.068 
 C8 #8      C1 #1       3.106    0.510    1.143   -0.632    0.000  3.938  0.068 
 C9 #9      C5 #5       3.241    0.235    0.715   -0.480    0.000  3.938  0.068 
 C9 #9      C8 #8       3.551   -0.020    0.246   -0.266    0.000  3.938  0.068 
 C10 #10    C1 #1       3.537   -0.015    0.258   -0.273    0.000  3.938  0.068 
 C10 #10    C6 #6       3.226    0.260    0.755   -0.496    0.000  3.938  0.068 
 C10 #10    C9 #9       3.678   -0.052    0.160   -0.212    0.000  3.938  0.068 
 N1 #11     C3 #3       3.809   -0.064    0.124   -0.187    0.000  3.984  0.070 
 N1 #11     C4 #4       3.810   -0.064    0.123   -0.187    0.000  3.984  0.070 
 N1 #11     C5 #5       4.277   -0.060    0.028   -0.088    0.000  3.984  0.070 
 N1 #11     C6 #6       3.033    0.888    1.705   -0.817    0.000  3.984  0.070 
 N1 #11     C7 #7       3.065    0.765    1.529   -0.763   15.409  3.984  0.070 
 N1 #11     C8 #8       4.487   -0.049    0.015   -0.064    0.000  3.984  0.070 
 N2 #12     C3 #3       2.943    1.323    2.315   -0.992    0.000  3.984  0.070 
 N2 #12     C4 #4       3.104    0.637    1.342   -0.705    0.000  3.984  0.070 
 N2 #12     C5 #5       4.329   -0.057    0.024   -0.081    0.000  3.984  0.070 
 N2 #12     C6 #6       3.799   -0.063    0.127   -0.190    0.000  3.984  0.070 
 N2 #12     C7 #7       3.809   -0.064    0.123   -0.187   12.441  3.984  0.070 
 N2 #12     C10 #10     4.427   -0.052    0.018   -0.070    0.000  3.984  0.070 
 N3 #13     C1 #1       3.694   -0.048    0.180   -0.228    0.000  3.984  0.070 
 N3 #13     C3 #3       3.686   -0.046    0.185   -0.232    0.000  3.984  0.070 
 N3 #13     C4 #4       4.083   -0.068    0.051   -0.119    0.000  3.984  0.070 
 N3 #13     C5 #5       3.445    0.059    0.419   -0.360    0.000  3.984  0.070 
 N3 #13     C9 #9       3.421    0.078    0.454   -0.376   27.542  3.984  0.070 
 N3 #13     C10 #10     3.534    0.004    0.309   -0.305    0.000  3.984  0.070 
 N3 #13     N1 #11      3.453    0.086    0.479   -0.393   60.580  4.028  0.072 
 O1 #14     C1 #1       3.582   -0.058    0.143   -0.201    0.000  3.795  0.069 
 O1 #14     C2 #2       2.798    1.339    2.331   -0.992    0.000  3.795  0.069 
 O1 #14     C3 #3       4.281   -0.048    0.014   -0.063    0.000  3.795  0.069 
 O1 #14     C6 #6       3.797   -0.069    0.068   -0.137    0.000  3.795  0.069 
 O1 #14     C7 #7       3.355    0.010    0.318   -0.308  -12.222  3.795  0.069 
 O1 #14     N2 #12      3.024    0.564    1.235   -0.671  -33.700  3.850  0.070 
 O1 #14     N3 #13      3.304    0.079    0.458   -0.379  -41.132  3.850  0.070 
 O2 #15     C1 #1       2.800    1.323    2.309   -0.986    0.000  3.795  0.069 
 O2 #15     C2 #2       3.593   -0.060    0.138   -0.197    0.000  3.795  0.069 
 O2 #15     C4 #4       4.314   -0.047    0.013   -0.059    0.000  3.795  0.069 
 O2 #15     C6 #6       3.339    0.019    0.337   -0.318    0.000  3.795  0.069 
 O2 #15     C7 #7       3.843   -0.068    0.059   -0.127  -10.689  3.795  0.069 
 O2 #15     N2 #12      3.028    0.550    1.214   -0.664  -33.647  3.850  0.070 
 O2 #15     N3 #13      4.204   -0.056    0.022   -0.079  -32.435  3.850  0.070 
 O3 #16     C1 #1       3.601   -0.060    0.134   -0.194    0.000  3.795  0.069 
 O3 #16     C2 #2       2.817    1.230    2.181   -0.951    0.000  3.795  0.069 
 O3 #16     C3 #3       3.262    0.074    0.443   -0.369    0.000  3.795  0.069 
 O3 #16     C4 #4       3.910   -0.067    0.047   -0.114    0.000  3.795  0.069 
 O3 #16     C7 #7       4.308   -0.047    0.013   -0.060   -9.548  3.795  0.069 
 O3 #16     N1 #11      2.986    0.682    1.408   -0.727  -34.114  3.850  0.070 
 O3 #16     O1 #14      3.202    0.010    0.349   -0.339   27.608  3.620  0.076 
 O3 #16     O2 #15      3.886   -0.065    0.030   -0.096   22.816  3.620  0.076 
 O4 #17     C1 #1       2.772    1.499    2.551   -1.052    0.000  3.795  0.069 
 O4 #17     C2 #2       3.560   -0.055    0.154   -0.210    0.000  3.795  0.069 
 O4 #17     C3 #3       3.662   -0.066    0.109   -0.174    0.000  3.795  0.069 
 O4 #17     C4 #4       3.373    0.001    0.299   -0.298    0.000  3.795  0.069 
 O4 #17     C6 #6       4.276   -0.048    0.015   -0.063    0.000  3.795  0.069 
 O4 #17     N1 #11      3.077    0.423    1.022   -0.600  -33.124  3.850  0.070 
 O4 #17     O1 #14      3.977   -0.060    0.022   -0.082   22.297  3.620  0.076 
 O4 #17     O2 #15      3.326   -0.044    0.221   -0.265   26.597  3.620  0.076 
 O5 #18     C1 #1       3.960   -0.065    0.040   -0.104    0.000  3.795  0.069 
 O5 #18     C2 #2       3.397   -0.010    0.274   -0.284    0.000  3.795  0.069 
 O5 #18     C5 #5       4.010   -0.062    0.034   -0.096    0.000  3.795  0.069 
 O5 #18     C6 #6       2.832    1.146    2.063   -0.917    0.000  3.795  0.069 
 O5 #18     C8 #8       3.510   -0.046    0.184   -0.230    0.000  3.795  0.069 
 O5 #18     C9 #9       3.773   -0.069    0.074   -0.143  -21.696  3.795  0.069 
 O5 #18     N1 #11      3.373    0.028    0.359   -0.331  -40.346  3.850  0.070 
 O5 #18     O1 #14      3.248   -0.015    0.295   -0.310   27.230  3.620  0.076 
 O5 #18     O2 #15      3.818   -0.069    0.038   -0.108   23.215  3.620  0.076 
 O6 #19     C2 #2       3.115    0.254    0.752   -0.498    0.000  3.795  0.069 
 O6 #19     C3 #3       4.092   -0.058    0.026   -0.084    0.000  3.795  0.069 
 O6 #19     C5 #5       4.229   -0.051    0.017   -0.068    0.000  3.795  0.069 
 O6 #19     C6 #6       3.694   -0.067    0.097   -0.165    0.000  3.795  0.069 
 O6 #19     C8 #8       2.997    0.509    1.148   -0.639    0.000  3.795  0.069 
 O6 #19     C9 #9       4.265   -0.049    0.015   -0.064  -19.226  3.795  0.069 
 O6 #19     C10 #10     3.640   -0.064    0.117   -0.181    0.000  3.795  0.069 
 O6 #19     N1 #11      4.367   -0.048    0.013   -0.061  -31.265  3.850  0.070 
 O6 #19     O1 #14      3.964   -0.061    0.023   -0.084   22.368  3.620  0.076 
 H1 #20     C2 #2       3.355   -0.021    0.068   -0.089    0.000  3.599  0.028 
 H1 #20     C3 #3       3.466   -0.027    0.045   -0.072    0.000  3.599  0.028 
 H1 #20     C5 #5       2.840    0.209    0.470   -0.261    0.000  3.599  0.028 
 H1 #20     C7 #7       3.456   -0.026    0.047   -0.073    0.000  3.599  0.028 
 H1 #20     N1 #11      2.982    0.122    0.334   -0.212    0.000  3.667  0.028 
 H1 #20     N2 #12      2.960    0.141    0.364   -0.223    0.000  3.667  0.028 
 H1 #20     O2 #15      2.800    0.096    0.325   -0.229    0.000  3.368  0.034 
 H1 #20     O4 #17      2.752    0.139    0.395   -0.256    0.000  3.368  0.034 
 H2 #21     C1 #1       3.342   -0.020    0.071   -0.091    0.000  3.599  0.028 
 H2 #21     C4 #4       3.396   -0.024    0.058   -0.082    0.000  3.599  0.028 
 H2 #21     C5 #5       3.857   -0.024    0.011   -0.036    0.000  3.599  0.028 
 H2 #21     C6 #6       3.422   -0.025    0.053   -0.078    0.000  3.599  0.028 
 H2 #21     C8 #8       3.181    0.004    0.130   -0.126    0.000  3.599  0.028 
 H2 #21     C10 #10     2.871    0.176    0.419   -0.244    0.000  3.599  0.028 
 H2 #21     N1 #11      2.922    0.176    0.419   -0.242    0.000  3.667  0.028 
 H2 #21     N2 #12      2.929    0.169    0.408   -0.238    0.000  3.667  0.028 
 H2 #21     N3 #13      2.766    0.401    0.746   -0.345    0.000  3.667  0.028 
 H2 #21     O1 #14      2.718    0.175    0.453   -0.277    0.000  3.368  0.034 
 H2 #21     O3 #16      2.753    0.138    0.393   -0.256    0.000  3.368  0.034 
 H2 #21     O5 #18      3.665   -0.028    0.012   -0.040    0.000  3.368  0.034 
 H2 #21     O6 #19      2.918    0.026    0.202   -0.175    0.000  3.368  0.034 
 H3 #22     C1 #1       3.184    0.004    0.128   -0.125    0.000  3.599  0.028 
 H3 #22     C5 #5       3.398   -0.024    0.058   -0.082    0.000  3.599  0.028 
 H3 #22     C6 #6       3.849   -0.024    0.012   -0.036    0.000  3.599  0.028 
 H3 #22     C7 #7       3.368   -0.022    0.065   -0.087    0.000  3.599  0.028 
 H3 #22     C8 #8       3.318   -0.018    0.078   -0.095    0.000  3.599  0.028 
 H3 #22     C9 #9       2.887    0.159    0.394   -0.235    0.000  3.599  0.028 
 H3 #22     N2 #12      2.839    0.278    0.569   -0.291    0.000  3.667  0.028 
 H3 #22     O3 #16      2.883    0.043    0.232   -0.190    0.000  3.368  0.034 
 H3 #22     O4 #17      3.488   -0.033    0.022   -0.055    0.000  3.368  0.034 
 H3 #22     H2 #21      2.612    0.006    0.106   -0.100    0.000  2.970  0.022 
 H4 #23     C2 #2       3.373   -0.022    0.064   -0.086    0.000  3.599  0.028 
 H4 #23     C6 #6       3.099    0.028    0.176   -0.149    0.000  3.599  0.028 
 H4 #23     C7 #7       3.688   -0.027    0.020   -0.048    0.000  3.599  0.028 
 H4 #23     C8 #8       3.337   -0.019    0.073   -0.092    0.000  3.599  0.028 
 H4 #23     C9 #9       3.263   -0.011    0.095   -0.106    0.000  3.599  0.028 
 H4 #23     C10 #10     3.099    0.028    0.176   -0.148    0.000  3.599  0.028 
 H4 #23     N2 #12      3.544   -0.027    0.043   -0.069    0.000  3.667  0.028 
 H4 #23     O4 #17      3.482   -0.033    0.022   -0.055    0.000  3.368  0.034 
 H4 #23     H1 #20      2.605    0.008    0.109   -0.101    0.000  2.970  0.022 
 H4 #23     H3 #22      2.571    0.017    0.128   -0.110    0.000  2.970  0.022 
 H5 #24     C1 #1       2.927    0.124    0.338   -0.215    0.000  3.599  0.028 
 H5 #24     C3 #3       3.383   -0.023    0.061   -0.084    0.000  3.599  0.028 
 H5 #24     C7 #7       3.131    0.017    0.156   -0.139    0.000  3.599  0.028 
 H5 #24     C10 #10     3.203    0.000    0.120   -0.120    0.000  3.599  0.028 
 H5 #24     H4 #23      2.623    0.004    0.101   -0.097    0.000  2.970  0.022 
 H6 #25     C2 #2       3.401   -0.024    0.057   -0.081    0.000  3.599  0.028 
 H6 #25     C4 #4       3.137    0.016    0.153   -0.137    0.000  3.599  0.028 
 H6 #25     C8 #8       2.922    0.128    0.346   -0.217    0.000  3.599  0.028 
 H6 #25     C9 #9       3.229   -0.005    0.108   -0.114    0.000  3.599  0.028 
 H6 #25     N1 #11      3.438   -0.022    0.063   -0.084    0.000  3.667  0.028 
 H6 #25     N3 #13      2.888    0.214    0.475   -0.261    0.000  3.667  0.028 
 H6 #25     O2 #15      3.427   -0.034    0.028   -0.062    0.000  3.368  0.034 
 H6 #25     O5 #18      2.677    0.228    0.533   -0.305    0.000  3.368  0.034 
 H6 #25     H1 #20      2.651   -0.002    0.089   -0.090    0.000  2.970  0.022 
 H6 #25     H5 #24      2.612    0.006    0.106   -0.100    0.000  2.970  0.022 
 H7 #26     C2 #2       3.483   -0.027    0.042   -0.069    0.000  3.599  0.028 
 H7 #26     C3 #3       3.338   -0.019    0.072   -0.092    0.000  3.599  0.028 
 H7 #26     C4 #4       3.462   -0.026    0.046   -0.072    0.000  3.599  0.028 
 H7 #26     C6 #6       2.853    0.194    0.447   -0.253    0.000  3.599  0.028 
 H7 #26     N3 #13      2.794    0.349    0.672   -0.323    0.000  3.667  0.028 
 H7 #26     O5 #18      3.641   -0.029    0.013   -0.041    0.000  3.368  0.034 
 H7 #26     O6 #19      3.006   -0.003    0.142   -0.145    0.000  3.368  0.034 
 H7 #26     H5 #24      2.659   -0.003    0.086   -0.089    0.000  2.970  0.022 
 H8 #27     C2 #2       2.718    0.399    0.745   -0.346    0.000  3.599  0.028 
 H8 #27     C4 #4       3.422   -0.025    0.053   -0.078    0.000  3.599  0.028 
 H8 #27     C5 #5       3.394   -0.024    0.059   -0.082    0.000  3.599  0.028 
 H8 #27     C7 #7       2.823    0.230    0.501   -0.271    0.000  3.599  0.028 
 H8 #27     N3 #13      3.564   -0.027    0.040   -0.067    0.000  3.667  0.028 
 H8 #27     O6 #19      3.304   -0.034    0.044   -0.078    0.000  3.368  0.034 
 H8 #27     H2 #21      2.723   -0.012    0.064   -0.076    0.000  2.970  0.022 
 H8 #27     H3 #22      2.653   -0.002    0.088   -0.090    0.000  2.970  0.022 
 H8 #27     H7 #26      2.682   -0.007    0.077   -0.084    0.000  2.970  0.022 
 H9 #28     C2 #2       3.430   -0.025    0.051   -0.077    0.000  3.599  0.028 
 H9 #28     C4 #4       2.750    0.340    0.661   -0.321    0.000  3.599  0.028 
 H9 #28     C5 #5       2.716    0.403    0.751   -0.348    0.000  3.599  0.028 
 H9 #28     C7 #7       3.389   -0.023    0.060   -0.083    0.000  3.599  0.028 
 H9 #28     H3 #22      2.628    0.003    0.098   -0.096    0.000  2.970  0.022 
 H9 #28     H4 #23      3.059   -0.021    0.015   -0.036    0.000  2.970  0.022 
 H9 #28     H7 #26      2.697   -0.009    0.072   -0.081    0.000  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


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

 New Subject Molecule:
                                                                       9832115511

 
 
 New Structure Name/Conformational Index: CUJYUB10

 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>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 S1 #1        15    O1 #2         6    C1 #3        37    C2 #4        37
 C3 #5        37    C4 #6        37    C5 #7         1    C6 #8        37
 C7 #9         3    C8 #10        1    N1 #11       58    N2 #12        9
 H1 #13       21    H2 #14        5    H3 #15        5    H4 #16        5
 H5 #17        5    H6 #18        5    H7 #19        5    H8 #20        5
 H9 #21        5    H10 #22       5    H11 #23       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 S1 #1       S      O1 #2       -O-    C1 #3       CB     C2 #4       CB  
 C3 #5       CB     C4 #6       CB     C5 #7       CR     C6 #8       CB  
 C7 #9       C=N    C8 #10      CR     N1 #11      NPD+   N2 #12      N=C 
 H1 #13      HO     H2 #14      HC     H3 #15      HC     H4 #16      HC  
 H5 #17      HC     H6 #18      HC     H7 #19      HC     H8 #20      HC  
 H9 #21      HC     H10 #22     HC     H11 #23     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 S1 #1     -0.371    O1 #2     -0.337    C1 #3     -0.150    C2 #4     -0.150
 C3 #5     -0.150    C4 #6      0.211    C5 #7      0.488    C6 #8      0.447
 C7 #9      0.505    C8 #10     0.230    N1 #11    -0.210    N2 #12    -0.513
 H1 #13     0.400    H2 #14     0.150    H3 #15     0.150    H4 #16     0.150
 H5 #17     0.150    H6 #18     0.000    H7 #19     0.000    H8 #20     0.000
 H9 #21     0.000    H10 #22    0.000    H11 #23    0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 S1 #1      0.000    O1 #2      0.000    C1 #3      0.000    C2 #4      0.000
 C3 #5      0.000    C4 #6      0.000    C5 #7      0.000    C6 #8      0.000
 C7 #9      0.000    C8 #10     0.000    N1 #11     1.000    N2 #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    H11 #23    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     77.34274
 
 Bond Stretching          2.45901
 Angle Bending            6.13743
 Out-of-Plane Bending     0.01622
 Stretch-Bend             1.22850
 Bond Torsion
     Rotatable Bonds      7.92802
     Ring Bonds           0.09456
     Total Torsion        8.02258
 Nonbonded
     vdW Repulsion       51.89356
     vdW Attraction     -25.25158
     Net vdW             26.64198
 Electrostatic           32.83702
 
     RMS gradient =  1.42E-02 Kcal/A
 OPTIMOL>  # anal
 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      C7 #9         15    3     0      1.759    1.748    0.011     0.029     3.536
 S1 #1      C8 #10        15    1     0      1.807    1.805    0.002     0.001     2.893
 O1 #2      N2 #12         6    9     0      1.399    1.395    0.004     0.005     4.491
 O1 #2      H1 #13         6   21     0      0.978    0.972    0.006     0.017     7.794
 C1 #3      C2 #4         37   37     0      1.389    1.374    0.015     0.082     5.573
 C1 #3      C6 #8         37   37     0      1.402    1.374    0.028     0.306     5.573
 C1 #3      H2 #14        37    5     0      1.089    1.084    0.005     0.010     5.306
 C2 #4      C3 #5         37   37     0      1.385    1.374    0.011     0.050     5.573
 C2 #4      H3 #15        37    5     0      1.090    1.084    0.006     0.012     5.306
 C3 #5      C4 #6         37   37     0      1.389    1.374    0.015     0.089     5.573
 C3 #5      H4 #16        37    5     0      1.089    1.084    0.005     0.009     5.306
 C4 #6      N1 #11        37   58     0      1.355    1.326    0.029     0.438     7.432
 C4 #6      H5 #17        37    5     0      1.087    1.084    0.003     0.005     5.306
 C5 #7      N1 #11         1   58     0      1.478    1.451    0.027     0.222     4.329
 C5 #7      H6 #18         1    5     0      1.092    1.093   -0.001     0.000     4.766
 C5 #7      H7 #19         1    5     0      1.092    1.093   -0.001     0.000     4.766
 C5 #7      H8 #20         1    5     0      1.094    1.093    0.001     0.000     4.766
 C6 #8      C7 #9         37    3     1      1.490    1.457    0.033     0.338     4.488
 C6 #8      N1 #11        37   58     0      1.365    1.326    0.039     0.762     7.432
 C7 #9      N2 #12         3    9     0      1.301    1.290    0.011     0.085    10.077
 C8 #10     H9 #21         1    5     0      1.093    1.093    0.000     0.000     4.766
 C8 #10     H10 #22        1    5     0      1.093    1.093    0.000     0.000     4.766
 C8 #10     H11 #23        1    5     0      1.092    1.093   -0.001     0.000     4.766

      TOTAL BOND STRAIN ENERGY =     2.4590


 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
 -------------------------------------------------------------------------------------------------
 C7   S1 #1      C8     3   15    1    0     100.175     97.326      2.849      0.231      1.325
 N2   O1 #2      H1     9    6   21    0     104.010    101.592      2.418      0.141      1.115
 C2   C1 #3      C6    37   37   37    0     119.987    119.977      0.010      0.000      0.669
 C2   C1 #3      H2    37   37    5    0     119.023    120.571     -1.548      0.030      0.563
 C6   C1 #3      H2    37   37    5    0     120.977    120.571      0.406      0.002      0.563
 C1   C2 #4      C3    37   37   37    0     119.120    119.977     -0.857      0.011      0.669
 C1   C2 #4      H3    37   37    5    0     120.390    120.571     -0.181      0.000      0.563
 C3   C2 #4      H3    37   37    5    0     120.486    120.571     -0.085      0.000      0.563
 C2   C3 #5      C4    37   37   37    0     119.520    119.977     -0.457      0.003      0.669
 C2   C3 #5      H4    37   37    5    0     120.180    120.571     -0.391      0.002      0.563
 C4   C3 #5      H4    37   37    5    0     120.300    120.571     -0.271      0.001      0.563
 C3   C4 #6      N1    37   37   58    0     121.318    120.052      1.266      0.035      1.014
 C3   C4 #6      H5    37   37    5    0     120.882    120.571      0.311      0.001      0.563
 N1   C4 #6      H5    58   37    5    0     117.800    113.316      4.484      0.298      0.699
 N1   C5 #7      H6    58    1    5    0     109.372    105.481      3.891      0.242      0.750
 N1   C5 #7      H7    58    1    5    0     108.098    105.481      2.617      0.111      0.750
 N1   C5 #7      H8    58    1    5    0     109.350    105.481      3.869      0.239      0.750
 H6   C5 #7      H7     5    1    5    0     112.692    108.836      3.856      0.164      0.516
 H6   C5 #7      H8     5    1    5    0     107.890    108.836     -0.946      0.010      0.516
 H7   C5 #7      H8     5    1    5    0     109.404    108.836      0.568      0.004      0.516
 C1   C6 #8      C7    37   37    3    1     120.475    114.475      6.000      0.603      0.798
 C1   C6 #8      N1    37   37   58    0     119.884    120.052     -0.168      0.001      1.014
 C7   C6 #8      N1     3   37   58    1     119.580    111.566      8.014      1.507      1.134
 S1   C7 #9      C6    15    3   37    1     115.468    113.305      2.163      0.105      1.037
 S1   C7 #9      N2    15    3    9    0     125.877    119.679      6.198      0.835      1.036
 C6   C7 #9      N2    37    3    9    1     118.654    119.569     -0.915      0.018      0.997
 S1   C8 #10     H9    15    1    5    0     109.064    109.609     -0.545      0.004      0.576
 S1   C8 #10     H10   15    1    5    0     110.393    109.609      0.784      0.008      0.576
 S1   C8 #10     H11   15    1    5    0     111.414    109.609      1.805      0.041      0.576
 H9   C8 #10     H10    5    1    5    0     108.435    108.836     -0.401      0.002      0.516
 H9   C8 #10     H11    5    1    5    0     108.185    108.836     -0.651      0.005      0.516
 H10  C8 #10     H11    5    1    5    0     109.275    108.836      0.439      0.002      0.516
 C4   N1 #11     C5    37   58    1    0     118.025    119.236     -1.211      0.033      1.003
 C4   N1 #11     C6    37   58   37    0     120.165    122.710     -2.545      0.144      0.996
 C5   N1 #11     C6     1   58   37    0     121.808    119.236      2.572      0.143      1.003
 O1   N2 #12     C7     6    9    3    0     112.791    106.872      5.919      1.162      1.579

     TOTAL ANGLE STRAIN ENERGY =     6.1374


 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
 -------------------------------------------------------------------------------------------------
 C7   S1 #1      C8     3   15    1    0     100.175      2.849      0.011      0.023      0.300
 C8   S1 #1      C7     1   15    3    0     100.175      2.849      0.002      0.004      0.300
 N2   O1 #2      H1     9    6   21    0     104.010      2.418      0.004      0.007      0.300
 H1   O1 #2      N2    21    6    9    0     104.010      2.418      0.006      0.003      0.100
 C2   C1 #3      C6    37   37   37    0     119.987      0.010      0.015      0.000     -0.411
 C6   C1 #3      C2    37   37   37    0     119.987      0.010      0.028      0.000     -0.411
 C2   C1 #3      H2    37   37    5    0     119.023     -1.548      0.015     -0.014      0.250
 H2   C1 #3      C2     5   37   37    0     119.023     -1.548      0.005     -0.006      0.279
 C6   C1 #3      H2    37   37    5    0     120.977      0.406      0.028      0.007      0.250
 H2   C1 #3      C6     5   37   37    0     120.977      0.406      0.005      0.001      0.279
 C1   C2 #4      C3    37   37   37    0     119.120     -0.857      0.015      0.013     -0.411
 C3   C2 #4      C1    37   37   37    0     119.120     -0.857      0.011      0.010     -0.411
 C1   C2 #4      H3    37   37    5    0     120.390     -0.181      0.015     -0.002      0.250
 H3   C2 #4      C1     5   37   37    0     120.390     -0.181      0.006     -0.001      0.279
 C3   C2 #4      H3    37   37    5    0     120.486     -0.085      0.011     -0.001      0.250
 H3   C2 #4      C3     5   37   37    0     120.486     -0.085      0.006      0.000      0.279
 C2   C3 #5      C4    37   37   37    0     119.520     -0.457      0.011      0.005     -0.411
 C4   C3 #5      C2    37   37   37    0     119.520     -0.457      0.015      0.007     -0.411
 C2   C3 #5      H4    37   37    5    0     120.180     -0.391      0.011     -0.003      0.250
 H4   C3 #5      C2     5   37   37    0     120.180     -0.391      0.005     -0.001      0.279
 C4   C3 #5      H4    37   37    5    0     120.300     -0.271      0.015     -0.003      0.250
 H4   C3 #5      C4     5   37   37    0     120.300     -0.271      0.005     -0.001      0.279
 C3   C4 #6      N1    37   37   58    0     121.318      1.266      0.015      0.014      0.300
 N1   C4 #6      C3    58   37   37    0     121.318      1.266      0.029      0.028      0.300
 C3   C4 #6      H5    37   37    5    0     120.882      0.311      0.015      0.003      0.250
 H5   C4 #6      C3     5   37   37    0     120.882      0.311      0.003      0.001      0.279
 N1   C4 #6      H5    58   37    5    0     117.800      4.484      0.029      0.100      0.300
 H5   C4 #6      N1     5   37   58    0     117.800      4.484      0.003      0.004      0.100
 N1   C5 #7      H6    58    1    5    0     109.372      3.891      0.027      0.080      0.300
 H6   C5 #7      N1     5    1   58    0     109.372      3.891     -0.001     -0.001      0.100
 N1   C5 #7      H7    58    1    5    0     108.098      2.617      0.027      0.054      0.300
 H7   C5 #7      N1     5    1   58    0     108.098      2.617     -0.001      0.000      0.100
 N1   C5 #7      H8    58    1    5    0     109.350      3.869      0.027      0.080      0.300
 H8   C5 #7      N1     5    1   58    0     109.350      3.869      0.001      0.001      0.100
 H6   C5 #7      H7     5    1    5    0     112.692      3.856     -0.001     -0.001      0.115
 H7   C5 #7      H6     5    1    5    0     112.692      3.856     -0.001     -0.001      0.115
 H6   C5 #7      H8     5    1    5    0     107.890     -0.946     -0.001      0.000      0.115
 H8   C5 #7      H6     5    1    5    0     107.890     -0.946      0.001      0.000      0.115
 H7   C5 #7      H8     5    1    5    0     109.404      0.568     -0.001      0.000      0.115
 H8   C5 #7      H7     5    1    5    0     109.404      0.568      0.001      0.000      0.115
 C1   C6 #8      C7    37   37    3    1     120.475      6.000      0.028      0.093      0.217
 C7   C6 #8      C1     3   37   37    1     120.475      6.000      0.033      0.090      0.179
 C1   C6 #8      N1    37   37   58    0     119.884     -0.168      0.028     -0.004      0.300
 N1   C6 #8      C1    58   37   37    0     119.884     -0.168      0.039     -0.005      0.300
 C7   C6 #8      N1     3   37   58    1     119.580      8.014      0.033      0.202      0.300
 N1   C6 #8      C7    58   37    3    1     119.580      8.014      0.039      0.237      0.300
 S1   C7 #9      C6    15    3   37    2     115.468      2.163      0.011      0.030      0.500
 C6   C7 #9      S1    37    3   15    2     115.468      2.163      0.033      0.054      0.300
 S1   C7 #9      N2    15    3    9    0     125.877      6.198      0.011      0.085      0.500
 N2   C7 #9      S1     9    3   15    0     125.877      6.198      0.011      0.051      0.300
 C6   C7 #9      N2    37    3    9    2     118.654     -0.915      0.033     -0.023      0.300
 N2   C7 #9      C6     9    3   37    2     118.654     -0.915      0.011     -0.008      0.300
 S1   C8 #10     H9    15    1    5    0     109.064     -0.545      0.002     -0.001      0.255
 H9   C8 #10     S1     5    1   15    0     109.064     -0.545      0.000      0.000      0.018
 S1   C8 #10     H10   15    1    5    0     110.393      0.784      0.002      0.001      0.255
 H10  C8 #10     S1     5    1   15    0     110.393      0.784      0.000      0.000      0.018
 S1   C8 #10     H11   15    1    5    0     111.414      1.805      0.002      0.002      0.255
 H11  C8 #10     S1     5    1   15    0     111.414      1.805     -0.001      0.000      0.018
 H9   C8 #10     H10    5    1    5    0     108.435     -0.401      0.000      0.000      0.115
 H10  C8 #10     H9     5    1    5    0     108.435     -0.401      0.000      0.000      0.115
 H9   C8 #10     H11    5    1    5    0     108.185     -0.651      0.000      0.000      0.115
 H11  C8 #10     H9     5    1    5    0     108.185     -0.651     -0.001      0.000      0.115
 H10  C8 #10     H11    5    1    5    0     109.275      0.439      0.000      0.000      0.115
 H11  C8 #10     H10    5    1    5    0     109.275      0.439     -0.001      0.000      0.115
 C4   N1 #11     C5    37   58    1    0     118.025     -1.211      0.029     -0.027      0.300
 C5   N1 #11     C4     1   58   37    0     118.025     -1.211      0.027     -0.025      0.300
 C4   N1 #11     C6    37   58   37    0     120.165     -2.545      0.029     -0.056      0.300
 C6   N1 #11     C4    37   58   37    0     120.165     -2.545      0.039     -0.075      0.300
 C5   N1 #11     C6     1   58   37    0     121.808      2.572      0.027      0.053      0.300
 C6   N1 #11     C5    37   58    1    0     121.808      2.572      0.039      0.076      0.300
 O1   N2 #12     C7     6    9    3    0     112.791      5.919      0.004      0.017      0.300
 C7   N2 #12     O1     3    9    6    0     112.791      5.919      0.011      0.049      0.300

     TOTAL STRETCH-BEND STRAIN ENERGY =     1.2285


 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 #14        37 37 37  5        -1.133       0.000      0.015
 C2   C1   H2   C6 #8         37 37  5 37         1.122       0.000      0.015
 C6   C1   H2   C2 #4         37 37  5 37        -1.144       0.000      0.015
 C1   C2   C3   H3 #15        37 37 37  5         0.661       0.000      0.015
 C1   C2   H3   C3 #5         37 37  5 37        -0.669       0.000      0.015
 C3   C2   H3   C1 #3         37 37  5 37         0.670       0.000      0.015
 C2   C3   C4   H4 #16        37 37 37  5         0.254       0.000      0.015
 C2   C3   H4   C4 #6         37 37  5 37        -0.255       0.000      0.015
 C4   C3   H4   C2 #4         37 37  5 37         0.256       0.000      0.015
 C3   C4   N1   H5 #17        37 37 58  5        -0.063       0.000      0.035
 C3   C4   H5   N1 #11        37 37  5 58         0.063       0.000      0.035
 N1   C4   H5   C3 #5         58 37  5 37        -0.061       0.000      0.035
 C1   C6   C7   N1 #11        37 37  3 58         2.466       0.005      0.035
 C1   C6   N1   C7 #9         37 37 58  3        -2.452       0.005      0.035
 C7   C6   N1   C1 #3          3 37 58 37         2.444       0.005      0.035
 S1   C7   C6   N2 #12        15  3 37  9        -0.165       0.000      0.130
 S1   C7   N2   C6 #8         15  3  9 37         0.183       0.000      0.130
 C6   C7   N2   S1 #1         37  3  9 15        -0.169       0.000      0.130
 C4   N1   C5   C6 #8         37 58  1 37         0.435       0.000      0.025
 C4   N1   C6   C5 #7         37 58 37  1        -0.444       0.000      0.025
 C5   N1   C6   C4 #6          1 58 37 37         0.452       0.000      0.025

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0162


 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   C7 #9      C6 #8      C1       15   3  37  37     1      48.089     1.385   0.000   2.500   0.000
 S1   C7 #9      C6 #8      N1       15   3  37  58     1    -134.747     1.261   0.000   2.500   0.000
 S1   C7 #9      N2 #12     O1       15   3   9   6     0      -1.349     0.009   0.000  16.000   0.000
 O1   N2 #12     C7 #9      C6        6   9   3  37     0     178.442     0.012   0.000  16.000   0.000
 C1   C2 #4      C3 #5      C4       37  37  37  37     0       0.266     0.000   0.000   7.000   0.000
 C1   C2 #4      C3 #5      H4       37  37  37   5     0    -179.440     0.001   0.000   7.000   0.000
 C1   C6 #8      C7 #9      N2       37  37   3   9     1    -131.723     1.393   0.000   2.500   0.000
 C1   C6 #8      N1 #11     C4       37  37  58  37     0       0.481     0.000   0.000   6.000   0.000
 C1   C6 #8      N1 #11     C5       37  37  58   1     0    -178.997     0.002   0.000   6.000   0.000
 C2   C1 #3      C6 #8      C7       37  37  37   3     0     177.409     0.014   0.000   7.000   0.000
 C2   C1 #3      C6 #8      N1       37  37  37  58     0       0.253     0.000   0.000   7.000   0.000
 C2   C3 #5      C4 #6      N1       37  37  37  58     0       0.471     0.000   0.000   7.000   0.000
 C2   C3 #5      C4 #6      H5       37  37  37   5     0    -179.603     0.000   0.000   7.000   0.000
 C3   C2 #4      C1 #3      C6       37  37  37  37     0      -0.619     0.001   0.000   7.000   0.000
 C3   C2 #4      C1 #3      H2       37  37  37   5     0     178.086     0.008   0.000   7.000   0.000
 C3   C4 #6      N1 #11     C5       37  37  58   1     0     178.648     0.003   0.000   6.000   0.000
 C3   C4 #6      N1 #11     C6       37  37  58  37     0      -0.849     0.001   0.000   6.000   0.000
 C4   C3 #5      C2 #4      H3       37  37  37   5     0     179.499     0.001   0.000   7.000   0.000
 C4   N1 #11     C5 #7      H6       37  58   1   5     0    -136.480     0.000   0.000   0.000   0.000
 C4   N1 #11     C5 #7      H7       37  58   1   5     0     100.487     0.000   0.000   0.000   0.000
 C4   N1 #11     C5 #7      H8       37  58   1   5     0     -18.538     0.000   0.000   0.000   0.000
 C4   N1 #11     C6 #8      C7       37  58  37   3     0    -176.700     0.020   0.000   6.000   0.000
 C5   N1 #11     C4 #6      H5        1  58  37   5     0      -1.280     0.003   0.000   6.000   0.000
 C5   N1 #11     C6 #8      C7        1  58  37   3     0       3.823     0.027   0.000   6.000   0.000
 C6   C1 #3      C2 #4      H3       37  37  37   5     0    -179.852     0.000   0.000   7.000   0.000
 C6   C7 #9      S1 #1      C8       37   3  15   1     2     114.137     1.185   0.000   1.423   0.000
 C6   N1 #11     C4 #6      H5       37  58  37   5     0     179.223     0.001   0.000   6.000   0.000
 C6   N1 #11     C5 #7      H6       37  58   1   5     0      43.008     0.000   0.000   0.000   0.000
 C6   N1 #11     C5 #7      H7       37  58   1   5     0     -80.025     0.000   0.000   0.000   0.000
 C6   N1 #11     C5 #7      H8       37  58   1   5     0     160.950     0.000   0.000   0.000   0.000
 C7   S1 #1      C8 #10     H9        3  15   1   5     0    -170.866     0.022   0.000   0.000   0.400
 C7   S1 #1      C8 #10     H10       3  15   1   5     0     -51.827     0.018   0.000   0.000   0.400
 C7   S1 #1      C8 #10     H11       3  15   1   5     0      69.780     0.026   0.000   0.000   0.400
 C7   C6 #8      C1 #3      H2        3  37  37   5     0      -1.270     0.003   0.000   7.000   0.000
 C7   N2 #12     O1 #2      H1        3   9   6  21     0    -167.836     0.160   0.000   3.600   0.000
 C8   S1 #1      C7 #9      N2        1  15   3   9     0     -66.066     1.189   0.000   1.423   0.000
 N1   C4 #6      C3 #5      H4       58  37  37   5     0    -179.823     0.000   0.000   7.000   0.000
 N1   C6 #8      C1 #3      H2       58  37  37   5     0    -178.426     0.005   0.000   7.000   0.000
 N1   C6 #8      C7 #9      N2       58  37   3   9     1      45.441     1.269   0.000   2.500   0.000
 H2   C1 #3      C2 #4      H3        5  37  37   5     0      -1.148     0.003   0.000   7.000   0.000
 H3   C2 #4      C3 #5      H4        5  37  37   5     0      -0.207     0.000   0.000   7.000   0.000
 H4   C3 #5      C4 #6      H5        5  37  37   5     0       0.103     0.000   0.000   7.000   0.000

   TOTAL TORSION STRAIN ENERGY =     8.0226


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

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    67.407    26.642    51.894   -25.252    32.837     7.928

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 O1 #2      S1 #1       2.877    3.577    5.725   -2.148   10.639  4.057  0.117 
 C1 #3      S1 #1       3.189    2.309    4.122   -1.813    4.279  4.286  0.134 
 C2 #4      S1 #1       4.520   -0.121    0.067   -0.189    4.044  4.286  0.134 
 C4 #6      S1 #1       5.008   -0.079    0.017   -0.096   -5.139  4.286  0.134 
 C4 #6      C1 #3       2.745    4.692    6.765   -2.073   -2.820  4.193  0.068 
 C5 #7      S1 #1       4.355   -0.120    0.075   -0.196  -13.647  4.180  0.128 
 C5 #7      O1 #2       4.001   -0.061    0.032   -0.092  -13.481  3.771  0.068 
 C5 #7      C1 #3       3.768   -0.044    0.178   -0.222   -4.775  4.075  0.067 
 C5 #7      C2 #4       4.254   -0.062    0.038   -0.100   -5.647  4.075  0.067 
 C5 #7      C3 #5       3.727   -0.035    0.203   -0.238   -4.826  4.075  0.067 
 C6 #8      O1 #2       3.645   -0.042    0.164   -0.207  -10.158  3.936  0.063 
 C6 #8      C3 #5       2.764    4.410    6.398   -1.988   -5.938  4.193  0.068 
 C7 #9      C2 #4       3.784   -0.044    0.180   -0.224   -4.919  4.095  0.067 
 C7 #9      C3 #5       4.253   -0.063    0.041   -0.104   -5.843  4.095  0.067 
 C7 #9      C4 #6       3.718   -0.028    0.224   -0.251    7.039  4.095  0.067 
 C7 #9      C5 #7       2.882    1.546    2.606   -1.060   20.927  3.961  0.068 
 C8 #10     O1 #2       3.089    0.260    0.757   -0.497   -8.200  3.771  0.068 
 C8 #10     C1 #3       4.584   -0.047    0.014   -0.061   -2.472  4.075  0.067 
 C8 #10     C5 #7       4.435   -0.048    0.014   -0.062    8.310  3.938  0.068 
 C8 #10     C6 #8       3.784   -0.047    0.169   -0.216    6.681  4.075  0.067 
 N1 #11     S1 #1       3.888   -0.107    0.231   -0.337    4.927  4.092  0.121 
 N1 #11     C2 #4       2.777    2.325    3.628   -1.303    2.775  3.975  0.064 
 N2 #12     C1 #3       3.547    0.011    0.308   -0.297    5.327  4.015  0.066 
 N2 #12     C4 #6       4.228   -0.061    0.034   -0.095   -8.403  4.015  0.066 
 N2 #12     C5 #7       2.824    1.510    2.569   -1.059  -28.927  3.867  0.069 
 N2 #12     C8 #10      3.289    0.105    0.502   -0.397   -8.800  3.867  0.069 
 N2 #12     N1 #11      2.930    0.591    1.286   -0.695    9.004  3.736  0.072 
 H1 #13     C7 #9       3.023   -0.018    0.098   -0.116   16.364  3.299  0.033 
 H2 #14     S1 #1       2.917    0.790    1.401   -0.611   -6.228  3.929  0.044 
 H2 #14     C3 #5       3.375    0.000    0.105   -0.105   -1.636  3.793  0.025 
 H2 #14     C4 #6       3.834   -0.024    0.021   -0.046    2.706  3.793  0.025 
 H2 #14     C7 #9       2.742    0.394    0.734   -0.340    6.756  3.633  0.027 
 H2 #14     N1 #11      3.387   -0.033    0.036   -0.068   -2.283  3.409  0.033 
 H3 #15     C4 #6       3.390   -0.003    0.099   -0.102    2.292  3.793  0.025 
 H3 #15     C6 #8       3.408   -0.005    0.093   -0.099    4.831  3.793  0.025 
 H3 #15     H2 #14      2.468    0.061    0.204   -0.144    2.225  2.970  0.022 
 H4 #16     C1 #3       3.383   -0.002    0.102   -0.104   -1.632  3.793  0.025 
 H4 #16     C6 #8       3.852   -0.024    0.020   -0.044    5.708  3.793  0.025 
 H4 #16     N1 #11      3.374   -0.033    0.037   -0.070   -2.291  3.409  0.033 
 H4 #16     H3 #15      2.485    0.051    0.189   -0.137    2.210  2.970  0.022 
 H5 #17     C1 #3       3.833   -0.024    0.021   -0.046   -1.924  3.793  0.025 
 H5 #17     C2 #4       3.390   -0.003    0.099   -0.102   -1.629  3.793  0.025 
 H5 #17     C5 #7       2.580    0.760    1.242   -0.482    6.931  3.599  0.028 
 H5 #17     C6 #8       3.329    0.008    0.123   -0.115    4.944  3.793  0.025 
 H5 #17     H4 #16      2.497    0.046    0.179   -0.133    2.200  2.970  0.022 
 H6 #18     S1 #1       3.822   -0.043    0.063   -0.107    0.000  3.929  0.044 
 H6 #18     O1 #2       3.561   -0.031    0.015   -0.045    0.000  3.325  0.035 
 H6 #18     C1 #3       4.036   -0.022    0.011   -0.033    0.000  3.793  0.025 
 H6 #18     C4 #6       3.228    0.037    0.177   -0.140    0.000  3.793  0.025 
 H6 #18     C6 #8       2.686    0.765    1.222   -0.457    0.000  3.793  0.025 
 H6 #18     C7 #9       2.642    0.631    1.062   -0.431    0.000  3.633  0.027 
 H6 #18     C8 #10      3.539   -0.028    0.035   -0.063    0.000  3.599  0.028 
 H6 #18     N2 #12      2.643    0.425    0.802   -0.377    0.000  3.489  0.031 
 H7 #19     C4 #6       2.998    0.179    0.405   -0.226    0.000  3.793  0.025 
 H7 #19     C6 #8       2.906    0.286    0.562   -0.276    0.000  3.793  0.025 
 H7 #19     C7 #9       3.073    0.050    0.213   -0.163    0.000  3.633  0.027 
 H7 #19     N2 #12      2.575    0.597    1.043   -0.445    0.000  3.489  0.031 
 H7 #19     H5 #17      3.102   -0.020    0.012   -0.032    0.000  2.970  0.022 
 H8 #20     C3 #5       3.887   -0.024    0.018   -0.042    0.000  3.793  0.025 
 H8 #20     C4 #6       2.509    1.545    2.249   -0.704    0.000  3.793  0.025 
 H8 #20     C6 #8       3.351    0.004    0.114   -0.110    0.000  3.793  0.025 
 H8 #20     H5 #17      2.204    0.385    0.683   -0.297    0.000  2.970  0.022 
 H9 #21     C7 #9       3.704   -0.027    0.021   -0.048    0.000  3.633  0.027 
 H10 #22    O1 #2       3.548   -0.031    0.015   -0.046    0.000  3.325  0.035 
 H10 #22    C5 #7       3.800   -0.025    0.014   -0.039    0.000  3.599  0.028 
 H10 #22    C6 #8       3.575   -0.020    0.052   -0.072    0.000  3.793  0.025 
 H10 #22    C7 #9       2.845    0.231    0.499   -0.268    0.000  3.633  0.027 
 H10 #22    N2 #12      3.424   -0.031    0.040   -0.070    0.000  3.489  0.031 
 H10 #22    H6 #18      2.830   -0.019    0.040   -0.059    0.000  2.970  0.022 
 H11 #23    O1 #2       2.537    0.435    0.843   -0.407    0.000  3.325  0.035 
 H11 #23    C7 #9       3.024    0.075    0.255   -0.181    0.000  3.633  0.027 
 H11 #23    N2 #12      3.137   -0.007    0.117   -0.125    0.000  3.489  0.031 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


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

 New Subject Molecule:
                                                                       9832115511

 
 
 New Structure Name/Conformational Index: CULGEV10

 RING  1 HAS   1 SUBRINGS
  SUBRING           1 IS A 3-MEMBERED RING

 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>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 S1 #1        18    N1 #2        43    O1 #3        32    O2 #4        32
 O3 #5         6    C1 #6        22    C2 #7        37    C3 #8        37
 C4 #9        37    C5 #10       37    C6 #11       37    C7 #12       37
 C8 #13        1    H1 #14        5    H2 #15        5    H3 #16        5
 H4 #17        5    H5 #18        5    H6 #19        5    H7 #20        5
 H8 #21        5    H9 #22        5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 S1 #1       SO2N   N1 #2       NSO2   O1 #3       O2S    O2 #4       O2S 
 O3 #5       OR     C1 #6       CR3R   C2 #7       CB     C3 #8       CB  
 C4 #9       CB     C5 #10      CB     C6 #11      CB     C7 #12      CB  
 C8 #13      CR     H1 #14      HC     H2 #15      HC     H3 #16      HC  
 H4 #17      HC     H5 #18      HC     H6 #19      HC     H7 #20      HC  
 H8 #21      HC     H9 #22      HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 S1 #1      1.333    N1 #2     -0.452    O1 #3     -0.650    O2 #4     -0.650
 O3 #5     -0.065    C1 #6      0.311    C2 #7     -0.032    C3 #8     -0.150
 C4 #9     -0.150    C5 #10    -0.150    C6 #11    -0.150    C7 #12    -0.150
 C8 #13     0.105    H1 #14     0.100    H2 #15     0.150    H3 #16     0.150
 H4 #17     0.150    H5 #18     0.150    H6 #19     0.150    H7 #20     0.000
 H8 #21     0.000    H9 #22     0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 S1 #1      0.000    N1 #2      0.000    O1 #3      0.000    O2 #4      0.000
 O3 #5      0.000    C1 #6      0.000    C2 #7      0.000    C3 #8      0.000
 C4 #9      0.000    C5 #10     0.000    C6 #11     0.000    C7 #12     0.000
 C8 #13     0.000    H1 #14     0.000    H2 #15     0.000    H3 #16     0.000
 H4 #17     0.000    H5 #18     0.000    H6 #19     0.000    H7 #20     0.000
 H8 #21     0.000    H9 #22     0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)      6.39875
 
 Bond Stretching          1.82964
 Angle Bending            2.73535
 Out-of-Plane Bending     0.00197
 Stretch-Bend            -0.76886
 Bond Torsion
     Rotatable Bonds      2.12730
     Ring Bonds           1.72664
     Total Torsion        3.85395
 Nonbonded
     vdW Repulsion       33.84077
     vdW Attraction     -17.75410
     Net vdW             16.08667
 Electrostatic          -17.33997
 
     RMS gradient =  2.75E-02 Kcal/A
 OPTIMOL>  # anal
 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      N1 #2         18   43     0      1.708    1.710   -0.002     0.001     3.301
 S1 #1      O1 #3         18   32     0      1.450    1.450    0.000     0.000    10.748
 S1 #1      O2 #4         18   32     0      1.449    1.450   -0.001     0.001    10.748
 S1 #1      C8 #13        18    1     0      1.777    1.772    0.005     0.006     3.258
 N1 #2      O3 #5         43    6     0      1.421    1.426   -0.005     0.007     3.937
 N1 #2      C1 #6         43   22     0      1.471    1.466    0.005     0.007     4.070
 O3 #5      C1 #6          6   22     0      1.443    1.433    0.010     0.033     4.556
 C1 #6      C2 #7         22   37     0      1.503    1.471    0.032     0.311     4.481
 C1 #6      H1 #14        22    5     0      1.086    1.082    0.004     0.006     5.191
 C2 #7      C3 #8         37   37     0      1.406    1.374    0.032     0.380     5.573
 C2 #7      C7 #12        37   37     0      1.406    1.374    0.032     0.387     5.573
 C3 #8      C4 #9         37   37     0      1.397    1.374    0.023     0.211     5.573
 C3 #8      H2 #15        37    5     0      1.089    1.084    0.005     0.008     5.306
 C4 #9      C5 #10        37   37     0      1.392    1.374    0.018     0.124     5.573
 C4 #9      H3 #16        37    5     0      1.087    1.084    0.003     0.004     5.306
 C5 #10     C6 #11        37   37     0      1.392    1.374    0.018     0.123     5.573
 C5 #10     H4 #17        37    5     0      1.087    1.084    0.003     0.003     5.306
 C6 #11     C7 #12        37   37     0      1.397    1.374    0.023     0.205     5.573
 C6 #11     H5 #18        37    5     0      1.087    1.084    0.003     0.004     5.306
 C7 #12     H6 #19        37    5     0      1.089    1.084    0.005     0.010     5.306
 C8 #13     H7 #20         1    5     0      1.092    1.093   -0.001     0.000     4.766
 C8 #13     H8 #21         1    5     0      1.092    1.093   -0.001     0.001     4.766
 C8 #13     H9 #22         1    5     0      1.092    1.093   -0.001     0.001     4.766

      TOTAL BOND STRAIN ENERGY =     1.8296


 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
 -------------------------------------------------------------------------------------------------
 N1   S1 #1      O1    43   18   32    0     110.484    108.548      1.936      0.127      1.569
 N1   S1 #1      O2    43   18   32    0     107.555    108.548     -0.993      0.034      1.569
 N1   S1 #1      C8    43   18    1    0      99.820     98.014      1.806      0.102      1.449
 O1   S1 #1      O2    32   18   32    0     120.510    120.924     -0.414      0.006      1.569
 O1   S1 #1      C8    32   18    1    0     108.296    107.066      1.230      0.048      1.446
 O2   S1 #1      C8    32   18    1    0     108.182    107.066      1.116      0.039      1.446
 S1   N1 #2      O3    18   43    6    0     106.963    104.311      2.652      0.253      1.673
 S1   N1 #2      C1    18   43   22    0     113.308    112.379      0.929      0.022      1.171
 O3   N1 #2      C1     6   43   22    3      59.837     54.827      5.010      0.148      0.279
 N1   O3 #5      C1    43    6   22    3      61.791     57.087      4.704      0.131      0.279
 N1   C1 #6      O3    43   22    6    3      58.372     68.138     -9.766      0.400      0.179
 N1   C1 #6      C2    43   22   37    0     119.297    119.789     -0.492      0.005      0.936
 N1   C1 #6      H1    43   22    5    0     114.719    112.128      2.591      0.095      0.658
 O3   C1 #6      C2     6   22   37    0     117.633    118.170     -0.537      0.007      1.093
 O3   C1 #6      H1     6   22    5    0     117.281    117.836     -0.555      0.005      0.683
 C2   C1 #6      H1    37   22    5    0     116.777    119.438     -2.661      0.084      0.532
 C1   C2 #7      C3    22   37   37    0     121.399    125.777     -4.378      0.349      0.805
 C1   C2 #7      C7    22   37   37    0     121.180    125.777     -4.597      0.385      0.805
 C3   C2 #7      C7    37   37   37    0     117.413    119.977     -2.564      0.098      0.669
 C2   C3 #8      C4    37   37   37    0     121.390    119.977      1.413      0.029      0.669
 C2   C3 #8      H2    37   37    5    0     119.672    120.571     -0.899      0.010      0.563
 C4   C3 #8      H2    37   37    5    0     118.938    120.571     -1.633      0.033      0.563
 C3   C4 #9      C5    37   37   37    0     120.000    119.977      0.023      0.000      0.669
 C3   C4 #9      H3    37   37    5    0     119.981    120.571     -0.590      0.004      0.563
 C5   C4 #9      H3    37   37    5    0     120.019    120.571     -0.552      0.004      0.563
 C4   C5 #10     C6    37   37   37    0     119.796    119.977     -0.181      0.000      0.669
 C4   C5 #10     H4    37   37    5    0     120.116    120.571     -0.455      0.003      0.563
 C6   C5 #10     H4    37   37    5    0     120.088    120.571     -0.483      0.003      0.563
 C5   C6 #11     C7    37   37   37    0     119.976    119.977     -0.001      0.000      0.669
 C5   C6 #11     H5    37   37    5    0     120.076    120.571     -0.495      0.003      0.563
 C7   C6 #11     H5    37   37    5    0     119.948    120.571     -0.623      0.005      0.563
 C2   C7 #12     C6    37   37   37    0     121.424    119.977      1.447      0.030      0.669
 C2   C7 #12     H6    37   37    5    0     119.560    120.571     -1.011      0.013      0.563
 C6   C7 #12     H6    37   37    5    0     119.016    120.571     -1.555      0.030      0.563
 S1   C8 #13     H7    18    1    5    0     107.983    106.855      1.128      0.018      0.663
 S1   C8 #13     H8    18    1    5    0     108.991    106.855      2.136      0.065      0.663
 S1   C8 #13     H9    18    1    5    0     109.005    106.855      2.150      0.066      0.663
 H7   C8 #13     H8     5    1    5    0     109.846    108.836      1.010      0.011      0.516
 H7   C8 #13     H9     5    1    5    0     109.840    108.836      1.004      0.011      0.516
 H8   C8 #13     H9     5    1    5    0     111.109    108.836      2.273      0.058      0.516

     TOTAL ANGLE STRAIN ENERGY =     2.7354


 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
 -------------------------------------------------------------------------------------------------
 N1   S1 #1      O1    43   18   32    0     110.484      1.936     -0.002     -0.003      0.281
 O1   S1 #1      N1    32   18   43    0     110.484      1.936      0.000      0.000      0.384
 N1   S1 #1      O2    43   18   32    0     107.555     -0.993     -0.002      0.001      0.281
 O2   S1 #1      N1    32   18   43    0     107.555     -0.993     -0.001      0.001      0.384
 N1   S1 #1      C8    43   18    1    0      99.820      1.806     -0.002     -0.006      0.607
 C8   S1 #1      N1     1   18   43    0      99.820      1.806      0.005      0.000     -0.008
 O1   S1 #1      O2    32   18   32    0     120.510     -0.414      0.000      0.000      0.404
 O2   S1 #1      O1    32   18   32    0     120.510     -0.414     -0.001      0.000      0.404
 O1   S1 #1      C8    32   18    1    0     108.296      1.230      0.000      0.000      0.390
 C8   S1 #1      O1     1   18   32    0     108.296      1.230      0.005     -0.001     -0.091
 O2   S1 #1      C8    32   18    1    0     108.182      1.116     -0.001     -0.001      0.390
 C8   S1 #1      O2     1   18   32    0     108.182      1.116      0.005     -0.001     -0.091
 S1   N1 #2      O3    18   43    6    0     106.963      2.652     -0.002     -0.007      0.500
 O3   N1 #2      S1     6   43   18    0     106.963      2.652     -0.005     -0.010      0.300
 S1   N1 #2      C1    18   43   22    0     113.308      0.929     -0.002     -0.002      0.500
 C1   N1 #2      S1    22   43   18    0     113.308      0.929      0.005      0.003      0.300
 O3   N1 #2      C1     6   43   22    5      59.837      5.010     -0.005     -0.018      0.300
 C1   N1 #2      O3    22   43    6    5      59.837      5.010      0.005      0.018      0.300
 N1   O3 #5      C1    43    6   22    5      61.791      4.704     -0.005     -0.017      0.300
 C1   O3 #5      N1    22    6   43    5      61.791      4.704      0.010      0.036      0.300
 N1   C1 #6      O3    43   22    6    5      58.372     -9.766      0.005     -0.036      0.300
 O3   C1 #6      N1     6   22   43    5      58.372     -9.766      0.010     -0.074      0.300
 N1   C1 #6      C2    43   22   37    0     119.297     -0.492      0.005     -0.002      0.300
 C2   C1 #6      N1    37   22   43    0     119.297     -0.492      0.032     -0.012      0.300
 N1   C1 #6      H1    43   22    5    0     114.719      2.591      0.005      0.009      0.300
 H1   C1 #6      N1     5   22   43    0     114.719      2.591      0.004      0.003      0.100
 O3   C1 #6      C2     6   22   37    0     117.633     -0.537      0.010     -0.004      0.300
 C2   C1 #6      O3    37   22    6    0     117.633     -0.537      0.032     -0.013      0.300
 O3   C1 #6      H1     6   22    5    0     117.281     -0.555      0.010     -0.004      0.300
 H1   C1 #6      O3     5   22    6    0     117.281     -0.555      0.004     -0.001      0.100
 C2   C1 #6      H1    37   22    5    0     116.777     -2.661      0.032     -0.064      0.300
 H1   C1 #6      C2     5   22   37    0     116.777     -2.661      0.004     -0.003      0.100
 C1   C2 #7      C3    22   37   37    0     121.399     -4.378      0.032     -0.106      0.300
 C3   C2 #7      C1    37   37   22    0     121.399     -4.378      0.032     -0.105      0.300
 C1   C2 #7      C7    22   37   37    0     121.180     -4.597      0.032     -0.111      0.300
 C7   C2 #7      C1    37   37   22    0     121.180     -4.597      0.032     -0.111      0.300
 C3   C2 #7      C7    37   37   37    0     117.413     -2.564      0.032      0.084     -0.411
 C7   C2 #7      C3    37   37   37    0     117.413     -2.564      0.032      0.085     -0.411
 C2   C3 #8      C4    37   37   37    0     121.390      1.413      0.032     -0.046     -0.411
 C4   C3 #8      C2    37   37   37    0     121.390      1.413      0.023     -0.034     -0.411
 C2   C3 #8      H2    37   37    5    0     119.672     -0.899      0.032     -0.018      0.250
 H2   C3 #8      C2     5   37   37    0     119.672     -0.899      0.005     -0.003      0.279
 C4   C3 #8      H2    37   37    5    0     118.938     -1.633      0.023     -0.024      0.250
 H2   C3 #8      C4     5   37   37    0     118.938     -1.633      0.005     -0.005      0.279
 C3   C4 #9      C5    37   37   37    0     120.000      0.023      0.023     -0.001     -0.411
 C5   C4 #9      C3    37   37   37    0     120.000      0.023      0.018      0.000     -0.411
 C3   C4 #9      H3    37   37    5    0     119.981     -0.590      0.023     -0.009      0.250
 H3   C4 #9      C3     5   37   37    0     119.981     -0.590      0.003     -0.001      0.279
 C5   C4 #9      H3    37   37    5    0     120.019     -0.552      0.018     -0.006      0.250
 H3   C4 #9      C5     5   37   37    0     120.019     -0.552      0.003     -0.001      0.279
 C4   C5 #10     C6    37   37   37    0     119.796     -0.181      0.018      0.003     -0.411
 C6   C5 #10     C4    37   37   37    0     119.796     -0.181      0.018      0.003     -0.411
 C4   C5 #10     H4    37   37    5    0     120.116     -0.455      0.018     -0.005      0.250
 H4   C5 #10     C4     5   37   37    0     120.116     -0.455      0.003     -0.001      0.279
 C6   C5 #10     H4    37   37    5    0     120.088     -0.483      0.018     -0.005      0.250
 H4   C5 #10     C6     5   37   37    0     120.088     -0.483      0.003     -0.001      0.279
 C5   C6 #11     C7    37   37   37    0     119.976     -0.001      0.018      0.000     -0.411
 C7   C6 #11     C5    37   37   37    0     119.976     -0.001      0.023      0.000     -0.411
 C5   C6 #11     H5    37   37    5    0     120.076     -0.495      0.018     -0.006      0.250
 H5   C6 #11     C5     5   37   37    0     120.076     -0.495      0.003     -0.001      0.279
 C7   C6 #11     H5    37   37    5    0     119.948     -0.623      0.023     -0.009      0.250
 H5   C6 #11     C7     5   37   37    0     119.948     -0.623      0.003     -0.001      0.279
 C2   C7 #12     C6    37   37   37    0     121.424      1.447      0.032     -0.048     -0.411
 C6   C7 #12     C2    37   37   37    0     121.424      1.447      0.023     -0.035     -0.411
 C2   C7 #12     H6    37   37    5    0     119.560     -1.011      0.032     -0.020      0.250
 H6   C7 #12     C2     5   37   37    0     119.560     -1.011      0.005     -0.004      0.279
 C6   C7 #12     H6    37   37    5    0     119.016     -1.555      0.023     -0.023      0.250
 H6   C7 #12     C6     5   37   37    0     119.016     -1.555      0.005     -0.006      0.279
 S1   C8 #13     H7    18    1    5    0     107.983      1.128      0.005      0.003      0.218
 H7   C8 #13     S1     5    1   18    0     107.983      1.128     -0.001      0.000      0.121
 S1   C8 #13     H8    18    1    5    0     108.991      2.136      0.005      0.006      0.218
 H8   C8 #13     S1     5    1   18    0     108.991      2.136     -0.001     -0.001      0.121
 S1   C8 #13     H9    18    1    5    0     109.005      2.150      0.005      0.006      0.218
 H9   C8 #13     S1     5    1   18    0     109.005      2.150     -0.001     -0.001      0.121
 H7   C8 #13     H8     5    1    5    0     109.846      1.010     -0.001      0.000      0.115
 H8   C8 #13     H7     5    1    5    0     109.846      1.010     -0.001      0.000      0.115
 H7   C8 #13     H9     5    1    5    0     109.840      1.004     -0.001      0.000      0.115
 H9   C8 #13     H7     5    1    5    0     109.840      1.004     -0.001      0.000      0.115
 H8   C8 #13     H9     5    1    5    0     111.109      2.273     -0.001     -0.001      0.115
 H9   C8 #13     H8     5    1    5    0     111.109      2.273     -0.001     -0.001      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.7689


 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
 --------------------------------------------------------------------------------
 S1   N1   O3   C1 #6         18 43  6 22        55.533       0.000      0.000
 S1   N1   C1   O3 #5         18 43 22  6       -59.166       0.000      0.000
 O3   N1   C1   S1 #1          6 43 22 18        65.795       0.000      0.000
 C1   C2   C3   C7 #12        22 37 37 37         0.926       0.001      0.035
 C1   C2   C7   C3 #8         22 37 37 37        -0.924       0.001      0.035
 C3   C2   C7   C1 #6         37 37 37 22         0.890       0.001      0.035
 C2   C3   C4   H2 #15        37 37 37  5         0.152       0.000      0.015
 C2   C3   H2   C4 #9         37 37  5 37        -0.150       0.000      0.015
 C4   C3   H2   C2 #7         37 37  5 37         0.149       0.000      0.015
 C3   C4   C5   H3 #16        37 37 37  5         0.000       0.000      0.015
 C3   C4   H3   C5 #10        37 37  5 37         0.000       0.000      0.015
 C5   C4   H3   C3 #8         37 37  5 37         0.000       0.000      0.015
 C4   C5   C6   H4 #17        37 37 37  5         0.000       0.000      0.015
 C4   C5   H4   C6 #11        37 37  5 37         0.000       0.000      0.015
 C6   C5   H4   C4 #9         37 37  5 37         0.000       0.000      0.015
 C5   C6   C7   H5 #18        37 37 37  5         0.000       0.000      0.015
 C5   C6   H5   C7 #12        37 37  5 37         0.000       0.000      0.015
 C7   C6   H5   C5 #10        37 37  5 37         0.000       0.000      0.015
 C2   C7   C6   H6 #19        37 37 37  5        -0.172       0.000      0.015
 C2   C7   H6   C6 #11        37 37  5 37         0.169       0.000      0.015
 C6   C7   H6   C2 #7         37 37  5 37        -0.168       0.000      0.015

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0020


 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 #2      O3 #5      C1       18  43   6  22     0    -107.529     0.246   0.000   0.000   0.274
 S1   N1 #2      C1 #6      O3       18  43  22   6     0      96.722     0.200   0.000   0.000   0.297
 S1   N1 #2      C1 #6      C2       18  43  22  37     0    -157.076     0.095   0.000   0.000   0.297
 S1   N1 #2      C1 #6      H1       18  43  22   5     0     -11.283     0.272   0.000   0.000   0.297
 N1   S1 #1      C8 #13     H7       43  18   1   5     0    -178.572     0.000   0.000  -0.412   0.121
 N1   S1 #1      C8 #13     H8       43  18   1   5     0      62.141    -0.322   0.000  -0.412   0.121
 N1   S1 #1      C8 #13     H9       43  18   1   5     0     -59.284    -0.304   0.000  -0.412   0.121
 N1   O3 #5      C1 #6      C2       43   6  22  37     0    -109.043     0.200   0.000   0.000   0.217
 N1   O3 #5      C1 #6      H1       43   6  22   5     0     103.589     0.179   0.000   0.000   0.217
 N1   C1 #6      C2 #7      C3       43  22  37  37     0    -122.035     0.000   0.000   0.000   0.000
 N1   C1 #6      C2 #7      C7       43  22  37  37     0      59.047     0.000   0.000   0.000   0.000
 O1   S1 #1      N1 #2      O3       32  18  43   6     0      17.972     0.278   0.000   0.000   0.350
 O1   S1 #1      N1 #2      C1       32  18  43  22     0     -45.887     0.046   0.000   0.000   0.350
 O1   S1 #1      C8 #13     H7       32  18   1   5     0      65.879     0.496   0.000   0.585   0.388
 O1   S1 #1      C8 #13     H8       32  18   1   5     0     -53.409     0.389   0.000   0.585   0.388
 O1   S1 #1      C8 #13     H9       32  18   1   5     0    -174.833     0.012   0.000   0.585   0.388
 O2   S1 #1      N1 #2      O3       32  18  43   6     0     151.334     0.163   0.000   0.000   0.350
 O2   S1 #1      N1 #2      C1       32  18  43  22     0      87.475     0.152   0.000   0.000   0.350
 O2   S1 #1      C8 #13     H7       32  18   1   5     0     -66.298     0.501   0.000   0.585   0.388
 O2   S1 #1      C8 #13     H8       32  18   1   5     0     174.415     0.014   0.000   0.585   0.388
 O2   S1 #1      C8 #13     H9       32  18   1   5     0      52.991     0.386   0.000   0.585   0.388
 O3   N1 #2      S1 #1      C8        6  43  18   1     0     -95.904     0.228   0.000   0.000   0.350
 O3   N1 #2      C1 #6      C2        6  43  22  37     0     106.202     0.260   0.000   0.000   0.297
 O3   N1 #2      C1 #6      H1        6  43  22   5     0    -108.005     0.269   0.000   0.000   0.297
 O3   C1 #6      C2 #7      C3        6  22  37  37     0     -54.678     0.000   0.000   0.000   0.000
 O3   C1 #6      C2 #7      C7        6  22  37  37     0     126.405     0.000   0.000   0.000   0.000
 C1   N1 #2      S1 #1      C8       22  43  18   1     0    -159.763     0.089   0.000   0.000   0.350
 C1   C2 #7      C3 #8      C4       22  37  37  37     0    -179.230     0.001   0.000   7.000   0.000
 C1   C2 #7      C3 #8      H2       22  37  37   5     0       0.945     0.002   0.000   7.000   0.000
 C1   C2 #7      C7 #12     C6       22  37  37  37     0     179.226     0.001   0.000   7.000   0.000
 C1   C2 #7      C7 #12     H6       22  37  37   5     0      -0.971     0.002   0.000   7.000   0.000
 C2   C3 #8      C4 #9      C5       37  37  37  37     0       0.143     0.000   0.000   7.000   0.000
 C2   C3 #8      C4 #9      H3       37  37  37   5     0    -179.825     0.000   0.000   7.000   0.000
 C2   C7 #12     C6 #11     C5       37  37  37  37     0      -0.130     0.000   0.000   7.000   0.000
 C2   C7 #12     C6 #11     H5       37  37  37   5     0     179.826     0.000   0.000   7.000   0.000
 C3   C2 #7      C1 #6      H1       37  37  22   5     0      92.855     0.000   0.000   0.000   0.000
 C3   C2 #7      C7 #12     C6       37  37  37  37     0       0.267     0.000   0.000   7.000   0.000
 C3   C2 #7      C7 #12     H6       37  37  37   5     0    -179.931     0.000   0.000   7.000   0.000
 C3   C4 #9      C5 #10     C6       37  37  37  37     0       0.004     0.000   0.000   7.000   0.000
 C3   C4 #9      C5 #10     H4       37  37  37   5     0    -179.962     0.000   0.000   7.000   0.000
 C4   C3 #8      C2 #7      C7       37  37  37  37     0      -0.273     0.000   0.000   7.000   0.000
 C4   C5 #10     C6 #11     C7       37  37  37  37     0      -0.010     0.000   0.000   7.000   0.000
 C4   C5 #10     C6 #11     H5       37  37  37   5     0    -179.967     0.000   0.000   7.000   0.000
 C5   C4 #9      C3 #8      H2       37  37  37   5     0     179.969     0.000   0.000   7.000   0.000
 C5   C6 #11     C7 #12     H6       37  37  37   5     0    -179.934     0.000   0.000   7.000   0.000
 C6   C5 #10     C4 #9      H3       37  37  37   5     0     179.972     0.000   0.000   7.000   0.000
 C7   C2 #7      C1 #6      H1       37  37  22   5     0     -86.063     0.000   0.000   0.000   0.000
 C7   C2 #7      C3 #8      H2       37  37  37   5     0     179.902     0.000   0.000   7.000   0.000
 C7   C6 #11     C5 #10     H4       37  37  37   5     0     179.955     0.000   0.000   7.000   0.000
 H2   C3 #8      C4 #9      H3        5  37  37   5     0       0.001     0.000   0.000   7.000   0.000
 H3   C4 #9      C5 #10     H4        5  37  37   5     0       0.006     0.000   0.000   7.000   0.000
 H4   C5 #10     C6 #11     H5        5  37  37   5     0      -0.001     0.000   0.000   7.000   0.000
 H5   C6 #11     C7 #12     H6        5  37  37   5     0       0.023     0.000   0.000   7.000   0.000

   TOTAL TORSION STRAIN ENERGY =     3.8539


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

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
     0.874    16.087    33.841   -17.754   -17.340     2.127

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 O3 #5      O1 #3       2.664    1.360    2.410   -1.050    3.877  3.590  0.076 
 O3 #5      O2 #4       3.688   -0.074    0.054   -0.128    2.815  3.590  0.076 
 C1 #6      O1 #3       2.990    0.586    1.258   -0.672  -16.562  3.823  0.068 
 C1 #6      O2 #4       3.317    0.048    0.392   -0.344  -14.951  3.823  0.068 
 C2 #7      S1 #1       4.034   -0.132    0.164   -0.297   -2.601  4.100  0.133 
 C2 #7      O1 #3       4.493   -0.044    0.012   -0.056    1.520  3.955  0.064 
 C2 #7      O2 #4       4.472   -0.044    0.013   -0.057    1.527  3.955  0.064 
 C3 #8      N1 #2       3.668   -0.023    0.238   -0.261    4.542  4.055  0.068 
 C3 #8      O3 #5       3.121    0.433    0.998   -0.565    0.766  3.936  0.063 
 C4 #9      O3 #5       4.454   -0.043    0.012   -0.056    0.719  3.936  0.063 
 C4 #9      C1 #6       3.826   -0.051    0.158   -0.209   -2.998  4.095  0.067 
 C5 #10     C1 #6       4.329   -0.060    0.033   -0.093   -3.538  4.095  0.067 
 C5 #10     C2 #7       2.826    3.556    5.283   -1.728    0.416  4.193  0.068 
 C6 #11     N1 #2       4.522   -0.050    0.016   -0.066    4.924  4.055  0.068 
 C6 #11     C1 #6       3.824   -0.051    0.158   -0.209   -2.999  4.095  0.067 
 C6 #11     C3 #8       2.782    4.136    6.041   -1.905    1.979  4.193  0.068 
 C7 #12     S1 #1       4.593   -0.096    0.030   -0.127  -14.297  4.100  0.133 
 C7 #12     N1 #2       3.196    0.518    1.154   -0.637    5.203  4.055  0.068 
 C7 #12     O3 #5       3.650   -0.043    0.162   -0.205    0.656  3.936  0.063 
 C7 #12     C4 #9       2.782    4.146    6.054   -1.908    1.979  4.193  0.068 
 C8 #13     O3 #5       3.360   -0.003    0.285   -0.288   -0.499  3.771  0.068 
 C8 #13     C1 #6       4.006   -0.067    0.059   -0.126    2.009  3.961  0.068 
 H1 #14     S1 #1       2.676    1.099    1.896   -0.797   12.176  3.643  0.054 
 H1 #14     O1 #3       2.679    0.225    0.529   -0.304   -7.909  3.368  0.034 
 H1 #14     O2 #4       3.138   -0.026    0.084   -0.109   -6.770  3.368  0.034 
 H1 #14     C3 #8       3.150    0.070    0.235   -0.164   -1.168  3.793  0.025 
 H1 #14     C7 #12      3.103    0.097    0.278   -0.181   -1.185  3.793  0.025 
 H2 #15     O3 #5       2.951    0.002    0.155   -0.153   -1.079  3.325  0.035 
 H2 #15     C1 #6       2.749    0.381    0.716   -0.334    4.152  3.633  0.027 
 H2 #15     C5 #10      3.394   -0.003    0.098   -0.101   -1.627  3.793  0.025 
 H2 #15     C6 #11      3.871   -0.024    0.019   -0.043   -1.906  3.793  0.025 
 H2 #15     C7 #12      3.396   -0.004    0.097   -0.101   -1.626  3.793  0.025 
 H3 #16     C2 #7       3.425   -0.008    0.088   -0.096   -0.344  3.793  0.025 
 H3 #16     C6 #11      3.394   -0.003    0.098   -0.101   -1.627  3.793  0.025 
 H3 #16     C7 #12      3.869   -0.024    0.019   -0.043   -1.907  3.793  0.025 
 H3 #16     H2 #15      2.467    0.061    0.205   -0.144    2.226  2.970  0.022 
 H4 #17     C2 #7       3.913   -0.024    0.016   -0.040   -0.402  3.793  0.025 
 H4 #17     C3 #8       3.402   -0.005    0.095   -0.100   -1.623  3.793  0.025 
 H4 #17     C7 #12      3.401   -0.004    0.096   -0.100   -1.624  3.793  0.025 
 H4 #17     H3 #16      2.481    0.054    0.193   -0.139    2.214  2.970  0.022 
 H5 #18     C2 #7       3.425   -0.008    0.088   -0.096   -0.344  3.793  0.025 
 H5 #18     C3 #8       3.869   -0.024    0.019   -0.043   -1.906  3.793  0.025 
 H5 #18     C4 #9       3.395   -0.003    0.098   -0.101   -1.627  3.793  0.025 
 H5 #18     H4 #17      2.482    0.053    0.192   -0.139    2.214  2.970  0.022 
 H6 #19     N1 #2       3.042    0.040    0.207   -0.166   -7.281  3.563  0.030 
 H6 #19     C1 #6       2.743    0.392    0.731   -0.339    4.160  3.633  0.027 
 H6 #19     C3 #8       3.396   -0.004    0.097   -0.101   -1.626  3.793  0.025 
 H6 #19     C4 #9       3.871   -0.024    0.019   -0.043   -1.906  3.793  0.025 
 H6 #19     C5 #10      3.395   -0.004    0.098   -0.101   -1.627  3.793  0.025 
 H6 #19     H5 #18      2.468    0.061    0.204   -0.144    2.225  2.970  0.022 
 H7 #20     N1 #2       3.632   -0.029    0.023   -0.052    0.000  3.563  0.030 
 H7 #20     O1 #3       2.899    0.035    0.217   -0.183    0.000  3.368  0.034 
 H7 #20     O2 #4       2.900    0.034    0.217   -0.182    0.000  3.368  0.034 
 H8 #21     N1 #2       2.854    0.173    0.423   -0.251    0.000  3.563  0.030 
 H8 #21     O1 #3       2.821    0.080    0.298   -0.218    0.000  3.368  0.034 
 H8 #21     O2 #4       3.531   -0.032    0.019   -0.051    0.000  3.368  0.034 
 H8 #21     O3 #5       3.104   -0.027    0.084   -0.111    0.000  3.325  0.035 
 H9 #22     N1 #2       2.828    0.202    0.468   -0.266    0.000  3.563  0.030 
 H9 #22     O1 #3       3.533   -0.032    0.019   -0.050    0.000  3.368  0.034 
 H9 #22     O2 #4       2.816    0.084    0.304   -0.221    0.000  3.368  0.034 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


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

 New Subject Molecule:
                                                                       9832115511

 
 
 New Structure Name/Conformational Index: CULHIA10

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

 RING  2 HAS   1 SUBRINGS
 SUBRING  1 has  0 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>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 C1 #1         1    C2 #2         1    C3 #3         1    C4 #4         1
 C5 #5         1    N1 #6         8    C6 #7         1    C7 #8         1
 N2 #9        68    C8 #10        1    C9 #11        1    C10 #12       1
 C11 #13       1    C12 #14       1    O1 #15       32    H1 #16        5
 H2 #17        5    H3 #18        5    H4 #19        5    H5 #20        5
 H6 #21        5    H7 #22        5    H8 #23        5    H9 #24        5
 H10 #25       5    H11 #26       5    H12 #27       5    H13 #28       5
 H14 #29       5    H15 #30       5    H16 #31       5    H17 #32       5
 H18 #33       5    H19 #34       5    H20 #35       5    H21 #36       5
 H22 #37       5    H23 #38       5    H24 #39       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 C1 #1       CR     C2 #2       CR     C3 #3       CR     C4 #4       CR  
 C5 #5       CR     N1 #6       NR     C6 #7       CR     C7 #8       CR  
 N2 #9       N3OX   C8 #10      CR     C9 #11      CR     C10 #12     CR  
 C11 #13     CR     C12 #14     CR     O1 #15      OXN    H1 #16      HC  
 H2 #17      HC     H3 #18      HC     H4 #19      HC     H5 #20      HC  
 H6 #21      HC     H7 #22      HC     H8 #23      HC     H9 #24      HC  
 H10 #25     HC     H11 #26     HC     H12 #27     HC     H13 #28     HC  
 H14 #29     HC     H15 #30     HC     H16 #31     HC     H17 #32     HC  
 H18 #33     HC     H19 #34     HC     H20 #35     HC     H21 #36     HC  
 H22 #37     HC     H23 #38     HC     H24 #39     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 C1 #1      0.270    C2 #2      0.000    C3 #3      0.000    C4 #4      0.000
 C5 #5      0.270    N1 #6     -0.810    C6 #7      0.270    C7 #8      0.256
 N2 #9     -0.018    C8 #10     0.256    C9 #11     0.000    C10 #12    0.000
 C11 #13    0.000    C12 #14    0.256    O1 #15    -0.750    H1 #16     0.000
 H2 #17     0.000    H3 #18     0.000    H4 #19     0.000    H5 #20     0.000
 H6 #21     0.000    H7 #22     0.000    H8 #23     0.000    H9 #24     0.000
 H10 #25    0.000    H11 #26    0.000    H12 #27    0.000    H13 #28    0.000
 H14 #29    0.000    H15 #30    0.000    H16 #31    0.000    H17 #32    0.000
 H18 #33    0.000    H19 #34    0.000    H20 #35    0.000    H21 #36    0.000
 H22 #37    0.000    H23 #38    0.000    H24 #39    0.000
 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    N1 #6      0.000    C6 #7      0.000    C7 #8      0.000
 N2 #9      0.000    C8 #10     0.000    C9 #11     0.000    C10 #12    0.000
 C11 #13    0.000    C12 #14    0.000    O1 #15     0.000    H1 #16     0.000
 H2 #17     0.000    H3 #18     0.000    H4 #19     0.000    H5 #20     0.000
 H6 #21     0.000    H7 #22     0.000    H8 #23     0.000    H9 #24     0.000
 H10 #25    0.000    H11 #26    0.000    H12 #27    0.000    H13 #28    0.000
 H14 #29    0.000    H15 #30    0.000    H16 #31    0.000    H17 #32    0.000
 H18 #33    0.000    H19 #34    0.000    H20 #35    0.000    H21 #36    0.000
 H22 #37    0.000    H23 #38    0.000    H24 #39    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     22.96006
 
 Bond Stretching          3.64244
 Angle Bending            6.16648
 Out-of-Plane Bending     0.00000
 Stretch-Bend             1.30785
 Bond Torsion
     Rotatable Bonds     -3.69445
     Ring Bonds         -21.84454
     Total Torsion      -25.53899
 Nonbonded
     vdW Repulsion       67.06527
     vdW Attraction     -39.42592
     Net vdW             27.63935
 Electrostatic            9.74293
 
     RMS gradient =  1.85E-02 Kcal/A
 OPTIMOL>  # anal
 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    1     0      1.529    1.508    0.021     0.129     4.258
 C1 #1      N1 #6          1    8     0      1.476    1.451    0.025     0.210     5.084
 C1 #1      H1 #16         1    5     0      1.097    1.093    0.004     0.005     4.766
 C1 #1      H2 #17         1    5     0      1.098    1.093    0.005     0.009     4.766
 C2 #2      C3 #3          1    1     0      1.523    1.508    0.015     0.066     4.258
 C2 #2      H3 #18         1    5     0      1.096    1.093    0.003     0.003     4.766
 C2 #2      H4 #19         1    5     0      1.097    1.093    0.004     0.007     4.766
 C3 #3      C4 #4          1    1     0      1.523    1.508    0.015     0.067     4.258
 C3 #3      H5 #20         1    5     0      1.095    1.093    0.002     0.002     4.766
 C3 #3      H6 #21         1    5     0      1.097    1.093    0.004     0.005     4.766
 C4 #4      C5 #5          1    1     0      1.531    1.508    0.023     0.149     4.258
 C4 #4      H7 #22         1    5     0      1.097    1.093    0.004     0.007     4.766
 C4 #4      H8 #23         1    5     0      1.096    1.093    0.003     0.003     4.766
 C5 #5      N1 #6          1    8     0      1.474    1.451    0.023     0.191     5.084
 C5 #5      H9 #24         1    5     0      1.095    1.093    0.002     0.001     4.766
 C5 #5      H10 #25        1    5     0      1.098    1.093    0.005     0.008     4.766
 N1 #6      C6 #7          8    1     0      1.484    1.451    0.033     0.377     5.084
 C6 #7      C7 #8          1    1     0      1.536    1.508    0.028     0.235     4.258
 C6 #7      H11 #26        1    5     0      1.097    1.093    0.004     0.007     4.766
 C6 #7      H12 #27        1    5     0      1.095    1.093    0.002     0.001     4.766
 C7 #8      N2 #9          1   68     0      1.529    1.479    0.050     0.681     4.217
 C7 #8      H13 #28        1    5     0      1.096    1.093    0.003     0.004     4.766
 C7 #8      H14 #29        1    5     0      1.096    1.093    0.003     0.002     4.766
 N2 #9      C8 #10        68    1     0      1.520    1.479    0.041     0.476     4.217
 N2 #9      C12 #14       68    1     0      1.522    1.479    0.043     0.515     4.217
 N2 #9      O1 #15        68   32     0      1.372    1.348    0.024     0.167     4.398
 C8 #10     C9 #11         1    1     0      1.525    1.508    0.017     0.086     4.258
 C8 #10     H15 #30        1    5     0      1.096    1.093    0.003     0.002     4.766
 C8 #10     H16 #31        1    5     0      1.093    1.093    0.000     0.000     4.766
 C9 #11     C10 #12        1    1     0      1.523    1.508    0.015     0.067     4.258
 C9 #11     H17 #32        1    5     0      1.097    1.093    0.004     0.005     4.766
 C9 #11     H18 #33        1    5     0      1.096    1.093    0.003     0.002     4.766
 C10 #12    C11 #13        1    1     0      1.523    1.508    0.015     0.067     4.258
 C10 #12    H19 #34        1    5     0      1.097    1.093    0.004     0.005     4.766
 C10 #12    H20 #35        1    5     0      1.096    1.093    0.003     0.002     4.766
 C11 #13    C12 #14        1    1     0      1.523    1.508    0.015     0.067     4.258
 C11 #13    H21 #36        1    5     0      1.097    1.093    0.004     0.004     4.766
 C11 #13    H22 #37        1    5     0      1.096    1.093    0.003     0.002     4.766
 C12 #14    H23 #38        1    5     0      1.096    1.093    0.003     0.003     4.766
 C12 #14    H24 #39        1    5     0      1.096    1.093    0.003     0.003     4.766

      TOTAL BOND STRAIN ENERGY =     3.6424


 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      N1     1    1    8    0     111.510    108.290      3.220      0.173      0.777
 C2   C1 #1      H1     1    1    5    0     107.769    110.549     -2.780      0.110      0.636
 C2   C1 #1      H2     1    1    5    0     109.641    110.549     -0.908      0.012      0.636
 N1   C1 #1      H1     8    1    5    0     109.731    110.297     -0.566      0.005      0.653
 N1   C1 #1      H2     8    1    5    0     110.775    110.297      0.478      0.003      0.653
 H1   C1 #1      H2     5    1    5    0     107.277    108.836     -1.559      0.028      0.516
 C1   C2 #2      C3     1    1    1    0     111.251    109.608      1.643      0.050      0.851
 C1   C2 #2      H3     1    1    5    0     109.745    110.549     -0.804      0.009      0.636
 C1   C2 #2      H4     1    1    5    0     109.582    110.549     -0.967      0.013      0.636
 C3   C2 #2      H3     1    1    5    0     109.697    110.549     -0.852      0.010      0.636
 C3   C2 #2      H4     1    1    5    0     109.523    110.549     -1.026      0.015      0.636
 H3   C2 #2      H4     5    1    5    0     106.946    108.836     -1.890      0.041      0.516
 C2   C3 #3      C4     1    1    1    0     110.278    109.608      0.670      0.008      0.851
 C2   C3 #3      H5     1    1    5    0     110.145    110.549     -0.404      0.002      0.636
 C2   C3 #3      H6     1    1    5    0     109.547    110.549     -1.002      0.014      0.636
 C4   C3 #3      H5     1    1    5    0     110.144    110.549     -0.405      0.002      0.636
 C4   C3 #3      H6     1    1    5    0     109.533    110.549     -1.016      0.014      0.636
 H5   C3 #3      H6     5    1    5    0     107.138    108.836     -1.698      0.033      0.516
 C3   C4 #4      C5     1    1    1    0     111.481    109.608      1.873      0.065      0.851
 C3   C4 #4      H7     1    1    5    0     109.473    110.549     -1.076      0.016      0.636
 C3   C4 #4      H8     1    1    5    0     109.666    110.549     -0.883      0.011      0.636
 C5   C4 #4      H7     1    1    5    0     109.504    110.549     -1.045      0.015      0.636
 C5   C4 #4      H8     1    1    5    0     109.695    110.549     -0.854      0.010      0.636
 H7   C4 #4      H8     5    1    5    0     106.912    108.836     -1.924      0.042      0.516
 C4   C5 #5      N1     1    1    8    0     111.414    108.290      3.124      0.163      0.777
 C4   C5 #5      H9     1    1    5    0     107.147    110.549     -3.402      0.165      0.636
 C4   C5 #5      H10    1    1    5    0     109.574    110.549     -0.975      0.013      0.636
 N1   C5 #5      H9     8    1    5    0     110.413    110.297      0.116      0.000      0.653
 N1   C5 #5      H10    8    1    5    0     110.806    110.297      0.509      0.004      0.653
 H9   C5 #5      H10    5    1    5    0     107.338    108.836     -1.498      0.026      0.516
 C1   N1 #6      C5     1    8    1    0     110.161    107.018      3.143      0.231      1.090
 C1   N1 #6      C6     1    8    1    0     109.355    107.018      2.337      0.128      1.090
 C5   N1 #6      C6     1    8    1    0     111.339    107.018      4.321      0.433      1.090
 N1   C6 #7      C7     8    1    1    0     112.928    108.290      4.638      0.355      0.777
 N1   C6 #7      H11    8    1    5    0     110.694    110.297      0.397      0.002      0.653
 N1   C6 #7      H12    8    1    5    0     107.796    110.297     -2.501      0.091      0.653
 C7   C6 #7      H11    1    1    5    0     110.487    110.549     -0.062      0.000      0.636
 C7   C6 #7      H12    1    1    5    0     108.192    110.549     -2.357      0.079      0.636
 H11  C6 #7      H12    5    1    5    0     106.465    108.836     -2.371      0.065      0.516
 C6   C7 #8      N2     1    1   68    0     114.665    107.195      7.470      1.180      1.018
 C6   C7 #8      H13    1    1    5    0     111.341    110.549      0.792      0.009      0.636
 C6   C7 #8      H14    1    1    5    0     110.437    110.549     -0.112      0.000      0.636
 N2   C7 #8      H13   68    1    5    0     106.264    103.817      2.447      0.096      0.748
 N2   C7 #8      H14   68    1    5    0     104.768    103.817      0.951      0.015      0.748
 H13  C7 #8      H14    5    1    5    0     109.011    108.836      0.175      0.000      0.516
 C7   N2 #9      C8     1   68    1    0     110.649    108.238      2.411      0.145      1.159
 C7   N2 #9      C12    1   68    1    0     108.045    108.238     -0.193      0.001      1.159
 C7   N2 #9      O1     1   68   32    0     109.153    110.757     -1.604      0.055      0.958
 C8   N2 #9      C12    1   68    1    0     108.759    108.238      0.521      0.007      1.159
 C8   N2 #9      O1     1   68   32    0     110.421    110.757     -0.336      0.002      0.958
 C12  N2 #9      O1     1   68   32    0     109.775    110.757     -0.982      0.020      0.958
 N2   C8 #10     C9    68    1    1    0     112.490    107.195      5.295      0.603      1.018
 N2   C8 #10     H15   68    1    5    0     106.664    103.817      2.847      0.130      0.748
 N2   C8 #10     H16   68    1    5    0     107.042    103.817      3.225      0.167      0.748
 C9   C8 #10     H15    1    1    5    0     111.265    110.549      0.716      0.007      0.636
 C9   C8 #10     H16    1    1    5    0     109.496    110.549     -1.053      0.016      0.636
 H15  C8 #10     H16    5    1    5    0     109.752    108.836      0.916      0.009      0.516
 C8   C9 #11     C10    1    1    1    0     111.504    109.608      1.896      0.066      0.851
 C8   C9 #11     H17    1    1    5    0     109.765    110.549     -0.784      0.009      0.636
 C8   C9 #11     H18    1    1    5    0     109.570    110.549     -0.979      0.013      0.636
 C10  C9 #11     H17    1    1    5    0     109.274    110.549     -1.275      0.023      0.636
 C10  C9 #11     H18    1    1    5    0     109.677    110.549     -0.872      0.011      0.636
 H17  C9 #11     H18    5    1    5    0     106.942    108.836     -1.894      0.041      0.516
 C9   C10 #12    C11    1    1    1    0     110.679    109.608      1.071      0.021      0.851
 C9   C10 #12    H19    1    1    5    0     109.605    110.549     -0.944      0.013      0.636
 C9   C10 #12    H20    1    1    5    0     109.897    110.549     -0.652      0.006      0.636
 C11  C10 #12    H19    1    1    5    0     109.635    110.549     -0.914      0.012      0.636
 C11  C10 #12    H20    1    1    5    0     109.899    110.549     -0.650      0.006      0.636
 H19  C10 #12    H20    5    1    5    0     107.054    108.836     -1.782      0.036      0.516
 C10  C11 #13    C12    1    1    1    0     111.067    109.608      1.459      0.039      0.851
 C10  C11 #13    H21    1    1    5    0     109.401    110.549     -1.148      0.019      0.636
 C10  C11 #13    H22    1    1    5    0     109.690    110.549     -0.859      0.010      0.636
 C12  C11 #13    H21    1    1    5    0     109.952    110.549     -0.597      0.005      0.636
 C12  C11 #13    H22    1    1    5    0     109.635    110.549     -0.914      0.012      0.636
 H21  C11 #13    H22    5    1    5    0     107.009    108.836     -1.827      0.038      0.516
 N2   C12 #14    C11   68    1    1    0     112.605    107.195      5.410      0.629      1.018
 N2   C12 #14    H23   68    1    5    0     106.560    103.817      2.743      0.121      0.748
 N2   C12 #14    H24   68    1    5    0     106.438    103.817      2.621      0.111      0.748
 C11  C12 #14    H23    1    1    5    0     111.097    110.549      0.548      0.004      0.636
 C11  C12 #14    H24    1    1    5    0     110.549    110.549      0.000      0.000      0.636
 H23  C12 #14    H24    5    1    5    0     109.393    108.836      0.557      0.003      0.516

     TOTAL ANGLE STRAIN ENERGY =     6.1665


 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      N1     1    1    8    0     111.510      3.220      0.021      0.023      0.136
 N1   C1 #1      C2     8    1    1    0     111.510      3.220      0.025      0.056      0.282
 C2   C1 #1      H1     1    1    5    0     107.769     -2.780      0.021     -0.033      0.227
 H1   C1 #1      C2     5    1    1    0     107.769     -2.780      0.004     -0.002      0.070
 C2   C1 #1      H2     1    1    5    0     109.641     -0.908      0.021     -0.011      0.227
 H2   C1 #1      C2     5    1    1    0     109.641     -0.908      0.005     -0.001      0.070
 N1   C1 #1      H1     8    1    5    0     109.731     -0.566      0.025     -0.013      0.358
 H1   C1 #1      N1     5    1    8    0     109.731     -0.566      0.004      0.000      0.027
 N1   C1 #1      H2     8    1    5    0     110.775      0.478      0.025      0.011      0.358
 H2   C1 #1      N1     5    1    8    0     110.775      0.478      0.005      0.000      0.027
 H1   C1 #1      H2     5    1    5    0     107.277     -1.559      0.004     -0.002      0.115
 H2   C1 #1      H1     5    1    5    0     107.277     -1.559      0.005     -0.002      0.115
 C1   C2 #2      C3     1    1    1    0     111.251      1.643      0.021      0.018      0.206
 C3   C2 #2      C1     1    1    1    0     111.251      1.643      0.015      0.013      0.206
 C1   C2 #2      H3     1    1    5    0     109.745     -0.804      0.021     -0.010      0.227
 H3   C2 #2      C1     5    1    1    0     109.745     -0.804      0.003      0.000      0.070
 C1   C2 #2      H4     1    1    5    0     109.582     -0.967      0.021     -0.012      0.227
 H4   C2 #2      C1     5    1    1    0     109.582     -0.967      0.004     -0.001      0.070
 C3   C2 #2      H3     1    1    5    0     109.697     -0.852      0.015     -0.007      0.227
 H3   C2 #2      C3     5    1    1    0     109.697     -0.852      0.003      0.000      0.070
 C3   C2 #2      H4     1    1    5    0     109.523     -1.026      0.015     -0.009      0.227
 H4   C2 #2      C3     5    1    1    0     109.523     -1.026      0.004     -0.001      0.070
 H3   C2 #2      H4     5    1    5    0     106.946     -1.890      0.003     -0.002      0.115
 H4   C2 #2      H3     5    1    5    0     106.946     -1.890      0.004     -0.002      0.115
 C2   C3 #3      C4     1    1    1    0     110.278      0.670      0.015      0.005      0.206
 C4   C3 #3      C2     1    1    1    0     110.278      0.670      0.015      0.005      0.206
 C2   C3 #3      H5     1    1    5    0     110.145     -0.404      0.015     -0.003      0.227
 H5   C3 #3      C2     5    1    1    0     110.145     -0.404      0.002      0.000      0.070
 C2   C3 #3      H6     1    1    5    0     109.547     -1.002      0.015     -0.009      0.227
 H6   C3 #3      C2     5    1    1    0     109.547     -1.002      0.004     -0.001      0.070
 C4   C3 #3      H5     1    1    5    0     110.144     -0.405      0.015     -0.003      0.227
 H5   C3 #3      C4     5    1    1    0     110.144     -0.405      0.002      0.000      0.070
 C4   C3 #3      H6     1    1    5    0     109.533     -1.016      0.015     -0.009      0.227
 H6   C3 #3      C4     5    1    1    0     109.533     -1.016      0.004     -0.001      0.070
 H5   C3 #3      H6     5    1    5    0     107.138     -1.698      0.002     -0.001      0.115
 H6   C3 #3      H5     5    1    5    0     107.138     -1.698      0.004     -0.002      0.115
 C3   C4 #4      C5     1    1    1    0     111.481      1.873      0.015      0.015      0.206
 C5   C4 #4      C3     1    1    1    0     111.481      1.873      0.023      0.022      0.206
 C3   C4 #4      H7     1    1    5    0     109.473     -1.076      0.015     -0.009      0.227
 H7   C4 #4      C3     5    1    1    0     109.473     -1.076      0.004     -0.001      0.070
 C3   C4 #4      H8     1    1    5    0     109.666     -0.883      0.015     -0.008      0.227
 H8   C4 #4      C3     5    1    1    0     109.666     -0.883      0.003      0.000      0.070
 C5   C4 #4      H7     1    1    5    0     109.504     -1.045      0.023     -0.013      0.227
 H7   C4 #4      C5     5    1    1    0     109.504     -1.045      0.004     -0.001      0.070
 C5   C4 #4      H8     1    1    5    0     109.695     -0.854      0.023     -0.011      0.227
 H8   C4 #4      C5     5    1    1    0     109.695     -0.854      0.003      0.000      0.070
 H7   C4 #4      H8     5    1    5    0     106.912     -1.924      0.004     -0.002      0.115
 H8   C4 #4      H7     5    1    5    0     106.912     -1.924      0.003     -0.002      0.115
 C4   C5 #5      N1     1    1    8    0     111.414      3.124      0.023      0.024      0.136
 N1   C5 #5      C4     8    1    1    0     111.414      3.124      0.023      0.052      0.282
 C4   C5 #5      H9     1    1    5    0     107.147     -3.402      0.023     -0.044      0.227
 H9   C5 #5      C4     5    1    1    0     107.147     -3.402      0.002     -0.001      0.070
 C4   C5 #5      H10    1    1    5    0     109.574     -0.975      0.023     -0.013      0.227
 H10  C5 #5      C4     5    1    1    0     109.574     -0.975      0.005     -0.001      0.070
 N1   C5 #5      H9     8    1    5    0     110.413      0.116      0.023      0.002      0.358
 H9   C5 #5      N1     5    1    8    0     110.413      0.116      0.002      0.000      0.027
 N1   C5 #5      H10    8    1    5    0     110.806      0.509      0.023      0.011      0.358
 H10  C5 #5      N1     5    1    8    0     110.806      0.509      0.005      0.000      0.027
 H9   C5 #5      H10    5    1    5    0     107.338     -1.498      0.002     -0.001      0.115
 H10  C5 #5      H9     5    1    5    0     107.338     -1.498      0.005     -0.002      0.115
 C1   N1 #6      C5     1    8    1    0     110.161      3.143      0.025      0.061      0.312
 C5   N1 #6      C1     1    8    1    0     110.161      3.143      0.023      0.058      0.312
 C1   N1 #6      C6     1    8    1    0     109.355      2.337      0.025      0.045      0.312
 C6   N1 #6      C1     1    8    1    0     109.355      2.337      0.033      0.061      0.312
 C5   N1 #6      C6     1    8    1    0     111.339      4.321      0.023      0.079      0.312
 C6   N1 #6      C5     1    8    1    0     111.339      4.321      0.033      0.112      0.312
 N1   C6 #7      C7     8    1    1    0     112.928      4.638      0.033      0.109      0.282
 C7   C6 #7      N1     1    1    8    0     112.928      4.638      0.028      0.045      0.136
 N1   C6 #7      H11    8    1    5    0     110.694      0.397      0.033      0.012      0.358
 H11  C6 #7      N1     5    1    8    0     110.694      0.397      0.004      0.000      0.027
 N1   C6 #7      H12    8    1    5    0     107.796     -2.501      0.033     -0.075      0.358
 H12  C6 #7      N1     5    1    8    0     107.796     -2.501      0.002      0.000      0.027
 C7   C6 #7      H11    1    1    5    0     110.487     -0.062      0.028     -0.001      0.227
 H11  C6 #7      C7     5    1    1    0     110.487     -0.062      0.004      0.000      0.070
 C7   C6 #7      H12    1    1    5    0     108.192     -2.357      0.028     -0.038      0.227
 H12  C6 #7      C7     5    1    1    0     108.192     -2.357      0.002     -0.001      0.070
 H11  C6 #7      H12    5    1    5    0     106.465     -2.371      0.004     -0.003      0.115
 H12  C6 #7      H11    5    1    5    0     106.465     -2.371      0.002     -0.001      0.115
 C6   C7 #8      N2     1    1   68    0     114.665      7.470      0.028      0.099      0.186
 N2   C7 #8      C6    68    1    1    0     114.665      7.470      0.050      0.117      0.125
 C6   C7 #8      H13    1    1    5    0     111.341      0.792      0.028      0.013      0.227
 H13  C7 #8      C6     5    1    1    0     111.341      0.792      0.003      0.000      0.070
 C6   C7 #8      H14    1    1    5    0     110.437     -0.112      0.028     -0.002      0.227
 H14  C7 #8      C6     5    1    1    0     110.437     -0.112      0.003      0.000      0.070
 N2   C7 #8      H13   68    1    5    0     106.264      2.447      0.050      0.066      0.216
 H13  C7 #8      N2     5    1   68    0     106.264      2.447      0.003      0.001      0.041
 N2   C7 #8      H14   68    1    5    0     104.768      0.951      0.050      0.026      0.216
 H14  C7 #8      N2     5    1   68    0     104.768      0.951      0.003      0.000      0.041
 H13  C7 #8      H14    5    1    5    0     109.011      0.175      0.003      0.000      0.115
 H14  C7 #8      H13    5    1    5    0     109.011      0.175      0.003      0.000      0.115
 C7   N2 #9      C8     1   68    1    0     110.649      2.411      0.050      0.065      0.217
 C8   N2 #9      C7     1   68    1    0     110.649      2.411      0.041      0.054      0.217
 C7   N2 #9      C12    1   68    1    0     108.045     -0.193      0.050     -0.005      0.217
 C12  N2 #9      C7     1   68    1    0     108.045     -0.193      0.043     -0.005      0.217
 C7   N2 #9      O1     1   68   32    0     109.153     -1.604      0.050      0.009     -0.047
 O1   N2 #9      C7    32   68    1    0     109.153     -1.604      0.024     -0.048      0.503
 C8   N2 #9      C12    1   68    1    0     108.759      0.521      0.041      0.012      0.217
 C12  N2 #9      C8     1   68    1    0     108.759      0.521      0.043      0.012      0.217
 C8   N2 #9      O1     1   68   32    0     110.421     -0.336      0.041      0.002     -0.047
 O1   N2 #9      C8    32   68    1    0     110.421     -0.336      0.024     -0.010      0.503
 C12  N2 #9      O1     1   68   32    0     109.775     -0.982      0.043      0.005     -0.047
 O1   N2 #9      C12   32   68    1    0     109.775     -0.982      0.024     -0.029      0.503
 N2   C8 #10     C9    68    1    1    0     112.490      5.295      0.041      0.069      0.125
 C9   C8 #10     N2     1    1   68    0     112.490      5.295      0.017      0.042      0.186
 N2   C8 #10     H15   68    1    5    0     106.664      2.847      0.041      0.064      0.216
 H15  C8 #10     N2     5    1   68    0     106.664      2.847      0.003      0.001      0.041
 N2   C8 #10     H16   68    1    5    0     107.042      3.225      0.041      0.072      0.216
 H16  C8 #10     N2     5    1   68    0     107.042      3.225      0.000      0.000      0.041
 C9   C8 #10     H15    1    1    5    0     111.265      0.716      0.017      0.007      0.227
 H15  C8 #10     C9     5    1    1    0     111.265      0.716      0.003      0.000      0.070
 C9   C8 #10     H16    1    1    5    0     109.496     -1.053      0.017     -0.010      0.227
 H16  C8 #10     C9     5    1    1    0     109.496     -1.053      0.000      0.000      0.070
 H15  C8 #10     H16    5    1    5    0     109.752      0.916      0.003      0.001      0.115
 H16  C8 #10     H15    5    1    5    0     109.752      0.916      0.000      0.000      0.115
 C8   C9 #11     C10    1    1    1    0     111.504      1.896      0.017      0.017      0.206
 C10  C9 #11     C8     1    1    1    0     111.504      1.896      0.015      0.015      0.206
 C8   C9 #11     H17    1    1    5    0     109.765     -0.784      0.017     -0.008      0.227
 H17  C9 #11     C8     5    1    1    0     109.765     -0.784      0.004     -0.001      0.070
 C8   C9 #11     H18    1    1    5    0     109.570     -0.979      0.017     -0.010      0.227
 H18  C9 #11     C8     5    1    1    0     109.570     -0.979      0.003      0.000      0.070
 C10  C9 #11     H17    1    1    5    0     109.274     -1.275      0.015     -0.011      0.227
 H17  C9 #11     C10    5    1    1    0     109.274     -1.275      0.004     -0.001      0.070
 C10  C9 #11     H18    1    1    5    0     109.677     -0.872      0.015     -0.007      0.227
 H18  C9 #11     C10    5    1    1    0     109.677     -0.872      0.003      0.000      0.070
 H17  C9 #11     H18    5    1    5    0     106.942     -1.894      0.004     -0.002      0.115
 H18  C9 #11     H17    5    1    5    0     106.942     -1.894      0.003     -0.001      0.115
 C9   C10 #12    C11    1    1    1    0     110.679      1.071      0.015      0.008      0.206
 C11  C10 #12    C9     1    1    1    0     110.679      1.071      0.015      0.008      0.206
 C9   C10 #12    H19    1    1    5    0     109.605     -0.944      0.015     -0.008      0.227
 H19  C10 #12    C9     5    1    1    0     109.605     -0.944      0.004     -0.001      0.070
 C9   C10 #12    H20    1    1    5    0     109.897     -0.652      0.015     -0.006      0.227
 H20  C10 #12    C9     5    1    1    0     109.897     -0.652      0.003      0.000      0.070
 C11  C10 #12    H19    1    1    5    0     109.635     -0.914      0.015     -0.008      0.227
 H19  C10 #12    C11    5    1    1    0     109.635     -0.914      0.004     -0.001      0.070
 C11  C10 #12    H20    1    1    5    0     109.899     -0.650      0.015     -0.006      0.227
 H20  C10 #12    C11    5    1    1    0     109.899     -0.650      0.003      0.000      0.070
 H19  C10 #12    H20    5    1    5    0     107.054     -1.782      0.004     -0.002      0.115
 H20  C10 #12    H19    5    1    5    0     107.054     -1.782      0.003     -0.001      0.115
 C10  C11 #13    C12    1    1    1    0     111.067      1.459      0.015      0.011      0.206
 C12  C11 #13    C10    1    1    1    0     111.067      1.459      0.015      0.011      0.206
 C10  C11 #13    H21    1    1    5    0     109.401     -1.148      0.015     -0.010      0.227
 H21  C11 #13    C10    5    1    1    0     109.401     -1.148      0.004     -0.001      0.070
 C10  C11 #13    H22    1    1    5    0     109.690     -0.859      0.015     -0.007      0.227
 H22  C11 #13    C10    5    1    1    0     109.690     -0.859      0.003      0.000      0.070
 C12  C11 #13    H21    1    1    5    0     109.952     -0.597      0.015     -0.005      0.227
 H21  C11 #13    C12    5    1    1    0     109.952     -0.597      0.004      0.000      0.070
 C12  C11 #13    H22    1    1    5    0     109.635     -0.914      0.015     -0.008      0.227
 H22  C11 #13    C12    5    1    1    0     109.635     -0.914      0.003      0.000      0.070
 H21  C11 #13    H22    5    1    5    0     107.009     -1.827      0.004     -0.002      0.115
 H22  C11 #13    H21    5    1    5    0     107.009     -1.827      0.003     -0.001      0.115
 N2   C12 #14    C11   68    1    1    0     112.605      5.410      0.043      0.073      0.125
 C11  C12 #14    N2     1    1   68    0     112.605      5.410      0.015      0.038      0.186
 N2   C12 #14    H23   68    1    5    0     106.560      2.743      0.043      0.064      0.216
 H23  C12 #14    N2     5    1   68    0     106.560      2.743      0.003      0.001      0.041
 N2   C12 #14    H24   68    1    5    0     106.438      2.621      0.043      0.061      0.216
 H24  C12 #14    N2     5    1   68    0     106.438      2.621      0.003      0.001      0.041
 C11  C12 #14    H23    1    1    5    0     111.097      0.548      0.015      0.005      0.227
 H23  C12 #14    C11    5    1    1    0     111.097      0.548      0.003      0.000      0.070
 C11  C12 #14    H24    1    1    5    0     110.549      0.000      0.015      0.000      0.227
 H24  C12 #14    C11    5    1    1    0     110.549      0.000      0.003      0.000      0.070
 H23  C12 #14    H24    5    1    5    0     109.393      0.557      0.003      0.001      0.115
 H24  C12 #14    H23    5    1    5    0     109.393      0.557      0.003      0.000      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =     1.3079


 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   C6 #7          1  8  1  1        52.580       0.000      0.000
 C1   N1   C6   C5 #5          1  8  1  1       -52.204       0.000      0.000
 C5   N1   C6   C1 #1          1  8  1  1        53.169       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      C3 #3      C4        1   1   1   1     0     -52.394     0.523   0.103   0.681   0.332
 C1   C2 #2      C3 #3      H5        1   1   1   5     0    -174.169     0.001   0.639  -0.630   0.264
 C1   C2 #2      C3 #3      H6        1   1   1   5     0      68.231    -0.093   0.639  -0.630   0.264
 C1   N1 #6      C5 #5      C4        1   8   1   1     0      58.929     0.244  -0.439   0.786   0.272
 C1   N1 #6      C5 #5      H9        1   8   1   5     0     177.866     0.001   0.393  -0.385   0.562
 C1   N1 #6      C5 #5      H10       1   8   1   5     0     -63.347    -0.019   0.393  -0.385   0.562
 C1   N1 #6      C6 #7      C7        1   8   1   1     0    -167.635     0.058  -0.439   0.786   0.272
 C1   N1 #6      C6 #7      H11       1   8   1   5     0      67.893    -0.036   0.393  -0.385   0.562
 C1   N1 #6      C6 #7      H12       1   8   1   5     0     -48.176     0.166   0.393  -0.385   0.562
 C2   C1 #1      N1 #6      C5        1   1   8   1     0     -59.233     0.249  -0.439   0.786   0.272
 C2   C1 #1      N1 #6      C6        1   1   8   1     0     178.095     0.001  -0.439   0.786   0.272
 C2   C3 #3      C4 #4      C5        1   1   1   1     0      52.287     0.523   0.103   0.681   0.332
 C2   C3 #3      C4 #4      H7        1   1   1   5     0     -69.025    -0.101   0.639  -0.630   0.264
 C2   C3 #3      C4 #4      H8        1   1   1   5     0     173.972     0.001   0.639  -0.630   0.264
 C3   C2 #2      C1 #1      N1        1   1   1   8     0      56.522    -1.157  -1.420  -0.092   1.101
 C3   C2 #2      C1 #1      H1        1   1   1   5     0     177.011     0.000   0.639  -0.630   0.264
 C3   C2 #2      C1 #1      H2        1   1   1   5     0     -66.534    -0.076   0.639  -0.630   0.264
 C3   C4 #4      C5 #5      N1        1   1   1   8     0     -56.152    -1.158  -1.420  -0.092   1.101
 C3   C4 #4      C5 #5      H9        1   1   1   5     0    -177.020     0.000   0.639  -0.630   0.264
 C3   C4 #4      C5 #5      H10       1   1   1   5     0      66.831    -0.079   0.639  -0.630   0.264
 C4   C3 #3      C2 #2      H3        1   1   1   5     0    -174.010     0.001   0.639  -0.630   0.264
 C4   C3 #3      C2 #2      H4        1   1   1   5     0      68.900    -0.100   0.639  -0.630   0.264
 C4   C5 #5      N1 #6      C6        1   1   8   1     0    -179.572     0.000  -0.439   0.786   0.272
 C5   C4 #4      C3 #3      H5        1   1   1   5     0     174.063     0.001   0.639  -0.630   0.264
 C5   C4 #4      C3 #3      H6        1   1   1   5     0     -68.346    -0.094   0.639  -0.630   0.264
 C5   N1 #6      C1 #1      H1        1   8   1   5     0    -178.563     0.001   0.393  -0.385   0.562
 C5   N1 #6      C1 #1      H2        1   8   1   5     0      63.174    -0.018   0.393  -0.385   0.562
 C5   N1 #6      C6 #7      C7        1   8   1   1     0      70.399     0.424  -0.439   0.786   0.272
 C5   N1 #6      C6 #7      H11       1   8   1   5     0     -54.074     0.073   0.393  -0.385   0.562
 C5   N1 #6      C6 #7      H12       1   8   1   5     0    -170.143     0.028   0.393  -0.385   0.562
 N1   C1 #1      C2 #2      H3        8   1   1   5     0     178.110    -0.001  -0.744  -1.235   0.337
 N1   C1 #1      C2 #2      H4        8   1   1   5     0     -64.737    -1.536  -0.744  -1.235   0.337
 N1   C5 #5      C4 #4      H7        8   1   1   5     0      65.142    -1.539  -0.744  -1.235   0.337
 N1   C5 #5      C4 #4      H8        8   1   1   5     0    -177.820    -0.001  -0.744  -1.235   0.337
 N1   C6 #7      C7 #8      N2        8   1   1  68     0     174.037     0.007   0.000   0.000   0.300
 N1   C6 #7      C7 #8      H13       8   1   1   5     0      53.355    -1.379  -0.744  -1.235   0.337
 N1   C6 #7      C7 #8      H14       8   1   1   5     0     -67.898    -1.558  -0.744  -1.235   0.337
 C6   N1 #6      C1 #1      H1        1   8   1   5     0      58.765     0.018   0.393  -0.385   0.562
 C6   N1 #6      C1 #1      H2        1   8   1   5     0     -59.498     0.011   0.393  -0.385   0.562
 C6   N1 #6      C5 #5      H9        1   8   1   5     0     -60.636     0.001   0.393  -0.385   0.562
 C6   N1 #6      C5 #5      H10       1   8   1   5     0      58.152     0.024   0.393  -0.385   0.562
 C6   C7 #8      N2 #9      C8        1   1  68   1     0     -67.777     0.027  -0.117   0.090   0.751
 C6   C7 #8      N2 #9      C12       1   1  68   1     0     173.262     0.024  -0.117   0.090   0.751
 C6   C7 #8      N2 #9      O1        1   1  68  32     0      53.932    -0.180  -0.090  -0.169   0.075
 C7   N2 #9      C8 #10     C9        1  68   1   1     0    -174.206     0.018  -0.117   0.090   0.751
 C7   N2 #9      C8 #10     H15       1  68   1   5     0     -51.952     0.053   0.134  -0.112   0.329
 C7   N2 #9      C8 #10     H16       1  68   1   5     0      65.481     0.009   0.134  -0.112   0.329
 C7   N2 #9      C12 #14    C11       1  68   1   1     0     176.402     0.007  -0.117   0.090   0.751
 C7   N2 #9      C12 #14    H23       1  68   1   5     0      54.358     0.039   0.134  -0.112   0.329
 C7   N2 #9      C12 #14    H24       1  68   1   5     0     -62.315     0.012   0.134  -0.112   0.329
 N2   C7 #8      C6 #7      H11      68   1   1   5     0     -61.378     0.000   0.000   0.000   0.136
 N2   C7 #8      C6 #7      H12      68   1   1   5     0      54.807     0.002   0.000   0.000   0.136
 N2   C8 #10     C9 #11     C10      68   1   1   1     0      55.985     0.003   0.000   0.000   0.300
 N2   C8 #10     C9 #11     H17      68   1   1   5     0     -65.251     0.003   0.000   0.000   0.136
 N2   C8 #10     C9 #11     H18      68   1   1   5     0     177.596     0.001   0.000   0.000   0.136
 N2   C12 #14    C11 #13    C10      68   1   1   1     0     -56.747     0.002   0.000   0.000   0.300
 N2   C12 #14    C11 #13    H21      68   1   1   5     0      64.487     0.002   0.000   0.000   0.136
 N2   C12 #14    C11 #13    H22      68   1   1   5     0    -178.131     0.000   0.000   0.000   0.136
 C8   N2 #9      C7 #8      H13       1  68   1   5     0      55.667     0.033   0.134  -0.112   0.329
 C8   N2 #9      C7 #8      H14       1  68   1   5     0     170.997     0.016   0.134  -0.112   0.329
 C8   N2 #9      C12 #14    C11       1  68   1   1     0      56.247    -0.022  -0.117   0.090   0.751
 C8   N2 #9      C12 #14    H23       1  68   1   5     0     -65.797     0.009   0.134  -0.112   0.329
 C8   N2 #9      C12 #14    H24       1  68   1   5     0     177.530     0.001   0.134  -0.112   0.329
 C8   C9 #11     C10 #12    C11       1   1   1   1     0     -54.178     0.537   0.103   0.681   0.332
 C8   C9 #11     C10 #12    H19       1   1   1   5     0      66.866    -0.079   0.639  -0.630   0.264
 C8   C9 #11     C10 #12    H20       1   1   1   5     0    -175.747     0.001   0.639  -0.630   0.264
 C9   C8 #10     N2 #9      C12       1   1  68   1     0     -55.678    -0.021  -0.117   0.090   0.751
 C9   C8 #10     N2 #9      O1        1   1  68  32     0      64.834    -0.201  -0.090  -0.169   0.075
 C9   C10 #12    C11 #13    C12       1   1   1   1     0      54.418     0.539   0.103   0.681   0.332
 C9   C10 #12    C11 #13    H21       1   1   1   5     0     -67.138    -0.082   0.639  -0.630   0.264
 C9   C10 #12    C11 #13    H22       1   1   1   5     0     175.770     0.001   0.639  -0.630   0.264
 C10  C9 #11     C8 #10     H15       1   1   1   5     0     -63.629    -0.042   0.639  -0.630   0.264
 C10  C9 #11     C8 #10     H16       1   1   1   5     0     174.871     0.001   0.639  -0.630   0.264
 C10  C11 #13    C12 #14    H23       1   1   1   5     0      62.695    -0.030   0.639  -0.630   0.264
 C10  C11 #13    C12 #14    H24       1   1   1   5     0    -175.657     0.001   0.639  -0.630   0.264
 C11  C10 #12    C9 #11     H17       1   1   1   5     0      67.343    -0.084   0.639  -0.630   0.264
 C11  C10 #12    C9 #11     H18       1   1   1   5     0    -175.728     0.001   0.639  -0.630   0.264
 C11  C12 #14    N2 #9      O1        1   1  68  32     0     -64.662    -0.201  -0.090  -0.169   0.075
 C12  N2 #9      C7 #8      H13       1  68   1   5     0     -63.294     0.010   0.134  -0.112   0.329
 C12  N2 #9      C7 #8      H14       1  68   1   5     0      52.035     0.053   0.134  -0.112   0.329
 C12  N2 #9      C8 #10     H15       1  68   1   5     0      66.576     0.009   0.134  -0.112   0.329
 C12  N2 #9      C8 #10     H16       1  68   1   5     0    -175.990     0.003   0.134  -0.112   0.329
 C12  C11 #13    C10 #12    H19       1   1   1   5     0     -66.609    -0.077   0.639  -0.630   0.264
 C12  C11 #13    C10 #12    H20       1   1   1   5     0     175.986     0.001   0.639  -0.630   0.264
 O1   N2 #9      C7 #8      H13      32  68   1   5     0     177.376     0.001   0.072   0.218   0.093
 O1   N2 #9      C7 #8      H14      32  68   1   5     0     -67.295     0.239   0.072   0.218   0.093
 O1   N2 #9      C8 #10     H15      32  68   1   5     0    -172.912     0.007   0.072   0.218   0.093
 O1   N2 #9      C8 #10     H16      32  68   1   5     0     -55.478     0.206   0.072   0.218   0.093
 O1   N2 #9      C12 #14    H23      32  68   1   5     0     173.293     0.006   0.072   0.218   0.093
 O1   N2 #9      C12 #14    H24      32  68   1   5     0      56.620     0.209   0.072   0.218   0.093
 H1   C1 #1      C2 #2      H3        5   1   1   5     0     -61.401    -0.858   0.284  -1.386   0.314
 H1   C1 #1      C2 #2      H4        5   1   1   5     0      55.751    -0.721   0.284  -1.386   0.314
 H2   C1 #1      C2 #2      H3        5   1   1   5     0      55.054    -0.703   0.284  -1.386   0.314
 H2   C1 #1      C2 #2      H4        5   1   1   5     0     172.207    -0.011   0.284  -1.386   0.314
 H3   C2 #2      C3 #3      H5        5   1   1   5     0      64.215    -0.916   0.284  -1.386   0.314
 H3   C2 #2      C3 #3      H6        5   1   1   5     0     -53.385    -0.657   0.284  -1.386   0.314
 H4   C2 #2      C3 #3      H5        5   1   1   5     0     -52.875    -0.643   0.284  -1.386   0.314
 H4   C2 #2      C3 #3      H6        5   1   1   5     0    -170.476    -0.017   0.284  -1.386   0.314
 H5   C3 #3      C4 #4      H7        5   1   1   5     0      52.750    -0.639   0.284  -1.386   0.314
 H5   C3 #3      C4 #4      H8        5   1   1   5     0     -64.253    -0.917   0.284  -1.386   0.314
 H6   C3 #3      C4 #4      H7        5   1   1   5     0     170.341    -0.017   0.284  -1.386   0.314
 H6   C3 #3      C4 #4      H8        5   1   1   5     0      53.339    -0.656   0.284  -1.386   0.314
 H7   C4 #4      C5 #5      H9        5   1   1   5     0     -55.726    -0.721   0.284  -1.386   0.314
 H7   C4 #4      C5 #5      H10       5   1   1   5     0    -171.874    -0.012   0.284  -1.386   0.314
 H8   C4 #4      C5 #5      H9        5   1   1   5     0      61.312    -0.856   0.284  -1.386   0.314
 H8   C4 #4      C5 #5      H10       5   1   1   5     0     -54.837    -0.697   0.284  -1.386   0.314
 H11  C6 #7      C7 #8      H13       5   1   1   5     0     177.940    -0.001   0.284  -1.386   0.314
 H11  C6 #7      C7 #8      H14       5   1   1   5     0      56.687    -0.746   0.284  -1.386   0.314
 H12  C6 #7      C7 #8      H13       5   1   1   5     0     -65.875    -0.947   0.284  -1.386   0.314
 H12  C6 #7      C7 #8      H14       5   1   1   5     0     172.872    -0.009   0.284  -1.386   0.314
 H15  C8 #10     C9 #11     H17       5   1   1   5     0     175.135    -0.004   0.284  -1.386   0.314
 H15  C8 #10     C9 #11     H18       5   1   1   5     0      57.982    -0.778   0.284  -1.386   0.314
 H16  C8 #10     C9 #11     H17       5   1   1   5     0      53.635    -0.664   0.284  -1.386   0.314
 H16  C8 #10     C9 #11     H18       5   1   1   5     0     -63.518    -0.902   0.284  -1.386   0.314
 H17  C9 #11     C10 #12    H19       5   1   1   5     0    -171.613    -0.013   0.284  -1.386   0.314
 H17  C9 #11     C10 #12    H20       5   1   1   5     0     -54.225    -0.680   0.284  -1.386   0.314
 H18  C9 #11     C10 #12    H19       5   1   1   5     0     -54.683    -0.693   0.284  -1.386   0.314
 H18  C9 #11     C10 #12    H20       5   1   1   5     0      62.704    -0.886   0.284  -1.386   0.314
 H19  C10 #12    C11 #13    H21       5   1   1   5     0     171.834    -0.012   0.284  -1.386   0.314
 H19  C10 #12    C11 #13    H22       5   1   1   5     0      54.743    -0.694   0.284  -1.386   0.314
 H20  C10 #12    C11 #13    H21       5   1   1   5     0      54.429    -0.686   0.284  -1.386   0.314
 H20  C10 #12    C11 #13    H22       5   1   1   5     0     -62.662    -0.885   0.284  -1.386   0.314
 H21  C11 #13    C12 #14    H23       5   1   1   5     0    -176.071    -0.003   0.284  -1.386   0.314
 H21  C11 #13    C12 #14    H24       5   1   1   5     0     -54.423    -0.686   0.284  -1.386   0.314
 H22  C11 #13    C12 #14    H23       5   1   1   5     0     -58.689    -0.796   0.284  -1.386   0.314
 H22  C11 #13    C12 #14    H24       5   1   1   5     0      62.959    -0.891   0.284  -1.386   0.314

   TOTAL TORSION STRAIN ENERGY =   -25.5390


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

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    33.688    27.639    67.065   -39.426     9.743    -3.694

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C4 #4      C1 #1       2.894    1.370    2.366   -0.996    0.000  3.938  0.068 
 C5 #5      C2 #2       2.898    1.344    2.330   -0.986    0.000  3.938  0.068 
 N1 #6      C3 #3       2.937    1.357    2.362   -1.005    0.000  3.984  0.070 
 C6 #7      C2 #2       3.789   -0.064    0.110   -0.174    0.000  3.938  0.068 
 C6 #7      C3 #3       4.318   -0.054    0.020   -0.074    0.000  3.938  0.068 
 C6 #7      C4 #4       3.808   -0.065    0.104   -0.169    0.000  3.938  0.068 
 C7 #8      C1 #1       3.795   -0.064    0.108   -0.173    4.477  3.938  0.068 
 C7 #8      C4 #4       4.448   -0.047    0.014   -0.061    0.000  3.938  0.068 
 C7 #8      C5 #5       3.073    0.602    1.278   -0.677    5.512  3.938  0.068 
 N2 #9      N1 #6       3.893   -0.071    0.077   -0.148    0.921  3.917  0.071 
 C8 #10     N1 #6       4.421   -0.053    0.018   -0.071  -15.402  3.984  0.070 
 C8 #10     C6 #7       3.129    0.451    1.053   -0.602    5.414  3.938  0.068 
 C9 #11     C7 #8       3.876   -0.067    0.083   -0.150    0.000  3.938  0.068 
 C10 #12    C7 #8       4.348   -0.052    0.019   -0.071    0.000  3.938  0.068 
 C10 #12    N2 #9       2.976    0.758    1.515   -0.757    0.000  3.867  0.069 
 C11 #13    C7 #8       3.851   -0.067    0.090   -0.157    0.000  3.938  0.068 
 C11 #13    C8 #10      2.922    1.210    2.144   -0.934    0.000  3.938  0.068 
 C12 #14    C6 #7       3.877   -0.067    0.083   -0.150    4.383  3.938  0.068 
 C12 #14    C9 #11      2.915    1.250    2.200   -0.950    0.000  3.938  0.068 
 O1 #15     N1 #6       4.307   -0.051    0.016   -0.067   46.305  3.850  0.070 
 O1 #15     C6 #7       2.892    0.867    1.671   -0.803  -17.144  3.795  0.069 
 O1 #15     C9 #11      2.961    0.616    1.307   -0.691    0.000  3.795  0.069 
 O1 #15     C10 #12     3.543   -0.052    0.164   -0.216    0.000  3.795  0.069 
 O1 #15     C11 #13     2.950    0.651    1.358   -0.707    0.000  3.795  0.069 
 H1 #16     C3 #3       3.450   -0.026    0.048   -0.074    0.000  3.599  0.028 
 H1 #16     C4 #4       3.883   -0.024    0.010   -0.034    0.000  3.599  0.028 
 H1 #16     C5 #5       3.373   -0.022    0.063   -0.086    0.000  3.599  0.028 
 H1 #16     C6 #7       2.644    0.568    0.980   -0.412    0.000  3.599  0.028 
 H2 #17     C3 #3       2.814    0.242    0.519   -0.277    0.000  3.599  0.028 
 H2 #17     C4 #4       3.312   -0.017    0.080   -0.097    0.000  3.599  0.028 
 H2 #17     C5 #5       2.705    0.424    0.780   -0.356    0.000  3.599  0.028 
 H2 #17     C6 #7       2.667    0.511    0.902   -0.391    0.000  3.599  0.028 
 H3 #18     C4 #4       3.449   -0.026    0.048   -0.074    0.000  3.599  0.028 
 H3 #18     C5 #5       3.878   -0.024    0.011   -0.034    0.000  3.599  0.028 
 H3 #18     N1 #6       3.425   -0.021    0.065   -0.086    0.000  3.667  0.028 
 H3 #18     H1 #16      2.473    0.058    0.200   -0.142    0.000  2.970  0.022 
 H3 #18     H2 #17      2.461    0.065    0.211   -0.146    0.000  2.970  0.022 
 H4 #19     C4 #4       2.809    0.249    0.529   -0.280    0.000  3.599  0.028 
 H4 #19     C5 #5       3.338   -0.019    0.072   -0.092    0.000  3.599  0.028 
 H4 #19     N1 #6       2.772    0.389    0.728   -0.339    0.000  3.667  0.028 
 H4 #19     H1 #16      2.434    0.082    0.239   -0.157    0.000  2.970  0.022 
 H4 #19     H2 #17      3.065   -0.021    0.014   -0.035    0.000  2.970  0.022 
 H5 #20     C1 #1       3.468   -0.027    0.045   -0.072    0.000  3.599  0.028 
 H5 #20     C5 #5       3.472   -0.027    0.044   -0.071    0.000  3.599  0.028 
 H5 #20     N1 #6       3.909   -0.024    0.012   -0.036    0.000  3.667  0.028 
 H5 #20     H3 #18      2.520    0.036    0.161   -0.126    0.000  2.970  0.022 
 H5 #20     H4 #19      2.446    0.074    0.226   -0.152    0.000  2.970  0.022 
 H6 #21     C1 #1       2.825    0.228    0.498   -0.270    0.000  3.599  0.028 
 H6 #21     C5 #5       2.831    0.221    0.487   -0.266    0.000  3.599  0.028 
 H6 #21     N1 #6       3.389   -0.018    0.075   -0.093    0.000  3.667  0.028 
 H6 #21     H2 #17      2.678   -0.006    0.079   -0.085    0.000  2.970  0.022 
 H6 #21     H3 #18      2.442    0.076    0.230   -0.154    0.000  2.970  0.022 
 H6 #21     H4 #19      3.056   -0.021    0.015   -0.036    0.000  2.970  0.022 
 H7 #22     C1 #1       3.337   -0.019    0.073   -0.092    0.000  3.599  0.028 
 H7 #22     C2 #2       2.809    0.248    0.528   -0.280    0.000  3.599  0.028 
 H7 #22     N1 #6       2.773    0.387    0.725   -0.339    0.000  3.667  0.028 
 H7 #22     H4 #19      2.676   -0.006    0.079   -0.085    0.000  2.970  0.022 
 H7 #22     H5 #20      2.444    0.075    0.228   -0.153    0.000  2.970  0.022 
 H7 #22     H6 #21      3.055   -0.021    0.015   -0.036    0.000  2.970  0.022 
 H8 #23     C1 #1       3.873   -0.024    0.011   -0.035    0.000  3.599  0.028 
 H8 #23     C2 #2       3.449   -0.026    0.048   -0.074    0.000  3.599  0.028 
 H8 #23     N1 #6       3.424   -0.021    0.066   -0.087    0.000  3.667  0.028 
 H8 #23     H5 #20      2.520    0.036    0.161   -0.126    0.000  2.970  0.022 
 H8 #23     H6 #21      2.441    0.077    0.231   -0.154    0.000  2.970  0.022 
 H9 #24     C1 #1       3.377   -0.022    0.063   -0.085    0.000  3.599  0.028 
 H9 #24     C2 #2       3.883   -0.024    0.010   -0.034    0.000  3.599  0.028 
 H9 #24     C3 #3       3.446   -0.026    0.049   -0.074    0.000  3.599  0.028 
 H9 #24     C6 #7       2.705    0.426    0.782   -0.357    0.000  3.599  0.028 
 H9 #24     C7 #8       2.739    0.359    0.689   -0.329    0.000  3.599  0.028 
 H9 #24     H7 #22      2.423    0.089    0.251   -0.162    0.000  2.970  0.022 
 H9 #24     H8 #23      2.462    0.064    0.210   -0.146    0.000  2.970  0.022 
 H10 #25    C1 #1       2.707    0.421    0.776   -0.355    0.000  3.599  0.028 
 H10 #25    C2 #2       3.320   -0.018    0.077   -0.095    0.000  3.599  0.028 
 H10 #25    C3 #3       2.821    0.233    0.506   -0.273    0.000  3.599  0.028 
 H10 #25    C6 #7       2.692    0.452    0.820   -0.368    0.000  3.599  0.028 
 H10 #25    C7 #8       3.476   -0.027    0.044   -0.070    0.000  3.599  0.028 
 H10 #25    H2 #17      2.529    0.032    0.154   -0.123    0.000  2.970  0.022 
 H10 #25    H6 #21      2.687   -0.008    0.075   -0.083    0.000  2.970  0.022 
 H10 #25    H7 #22      3.064   -0.021    0.014   -0.035    0.000  2.970  0.022 
 H10 #25    H8 #23      2.459    0.066    0.213   -0.147    0.000  2.970  0.022 
 H11 #26    C1 #1       2.737    0.363    0.694   -0.331    0.000  3.599  0.028 
 H11 #26    C5 #5       2.662    0.523    0.918   -0.395    0.000  3.599  0.028 
 H11 #26    N2 #9       2.857    0.120    0.348   -0.228    0.000  3.489  0.031 
 H11 #26    C8 #10      3.574   -0.028    0.031   -0.059    0.000  3.599  0.028 
 H11 #26    O1 #15      2.622    0.318    0.667   -0.350    0.000  3.368  0.034 
 H11 #26    H1 #16      3.103   -0.020    0.012   -0.032    0.000  2.970  0.022 
 H11 #26    H2 #17      2.528    0.032    0.156   -0.123    0.000  2.970  0.022 
 H11 #26    H9 #24      3.002   -0.021    0.019   -0.040    0.000  2.970  0.022 
 H11 #26    H10 #25     2.441    0.077    0.231   -0.154    0.000  2.970  0.022 
 H12 #27    C1 #1       2.533    0.936    1.479   -0.543    0.000  3.599  0.028 
 H12 #27    C5 #5       3.368   -0.022    0.065   -0.087    0.000  3.599  0.028 
 H12 #27    N2 #9       2.771    0.209    0.487   -0.278    0.000  3.489  0.031 
 H12 #27    C8 #10      2.746    0.347    0.671   -0.324    0.000  3.599  0.028 
 H12 #27    O1 #15      3.153   -0.027    0.079   -0.106    0.000  3.368  0.034 
 H12 #27    H1 #16      2.284    0.238    0.475   -0.237    0.000  2.970  0.022 
 H12 #27    H2 #17      2.842   -0.020    0.038   -0.058    0.000  2.970  0.022 
 H13 #28    C5 #5       3.434   -0.025    0.051   -0.076    0.000  3.599  0.028 
 H13 #28    N1 #6       2.750    0.432    0.789   -0.357    0.000  3.667  0.028 
 H13 #28    C8 #10      2.659    0.531    0.929   -0.398    0.000  3.599  0.028 
 H13 #28    C12 #14     2.675    0.491    0.874   -0.383    0.000  3.599  0.028 
 H13 #28    O1 #15      3.276   -0.034    0.049   -0.083    0.000  3.368  0.034 
 H13 #28    H9 #24      3.036   -0.021    0.016   -0.037    0.000  2.970  0.022 
 H13 #28    H11 #26     3.095   -0.020    0.013   -0.033    0.000  2.970  0.022 
 H13 #28    H12 #27     2.538    0.028    0.148   -0.120    0.000  2.970  0.022 
 H14 #29    C5 #5       2.839    0.210    0.472   -0.261    0.000  3.599  0.028 
 H14 #29    N1 #6       2.846    0.267    0.554   -0.286    0.000  3.667  0.028 
 H14 #29    C8 #10      3.408   -0.024    0.056   -0.080    0.000  3.599  0.028 
 H14 #29    C12 #14     2.555    0.851    1.365   -0.514    0.000  3.599  0.028 
 H14 #29    O1 #15      2.615    0.330    0.685   -0.355    0.000  3.368  0.034 
 H14 #29    H9 #24      2.197    0.400    0.703   -0.303    0.000  2.970  0.022 
 H14 #29    H10 #25     3.150   -0.019    0.010   -0.029    0.000  2.970  0.022 
 H14 #29    H11 #26     2.501    0.044    0.176   -0.132    0.000  2.970  0.022 
 H14 #29    H12 #27     3.060   -0.021    0.015   -0.035    0.000  2.970  0.022 
 H15 #30    C6 #7       3.375   -0.022    0.063   -0.085    0.000  3.599  0.028 
 H15 #30    C7 #8       2.633    0.599    1.023   -0.424    0.000  3.599  0.028 
 H15 #30    C10 #12     2.814    0.242    0.519   -0.277    0.000  3.599  0.028 
 H15 #30    C11 #13     3.322   -0.018    0.077   -0.095    0.000  3.599  0.028 
 H15 #30    C12 #14     2.716    0.403    0.750   -0.348    0.000  3.599  0.028 
 H15 #30    O1 #15      3.283   -0.034    0.048   -0.081    0.000  3.368  0.034 
 H15 #30    H12 #27     2.969   -0.022    0.022   -0.043    0.000  2.970  0.022 
 H15 #30    H13 #28     2.313    0.197    0.415   -0.218    0.000  2.970  0.022 
 H16 #31    C6 #7       2.785    0.283    0.579   -0.296    0.000  3.599  0.028 
 H16 #31    C7 #8       2.750    0.340    0.661   -0.321    0.000  3.599  0.028 
 H16 #31    C10 #12     3.460   -0.026    0.046   -0.073    0.000  3.599  0.028 
 H16 #31    C11 #13     3.897   -0.023    0.010   -0.033    0.000  3.599  0.028 
 H16 #31    C12 #14     3.406   -0.024    0.056   -0.080    0.000  3.599  0.028 
 H16 #31    O1 #15      2.569    0.426    0.825   -0.398    0.000  3.368  0.034 
 H16 #31    H11 #26     3.137   -0.019    0.011   -0.030    0.000  2.970  0.022 
 H16 #31    H12 #27     2.111    0.644    1.036   -0.392    0.000  2.970  0.022 
 H16 #31    H13 #28     3.046   -0.021    0.016   -0.037    0.000  2.970  0.022 
 H17 #32    N2 #9       2.822    0.152    0.400   -0.247    0.000  3.489  0.031 
 H17 #32    C11 #13     2.799    0.262    0.549   -0.286    0.000  3.599  0.028 
 H17 #32    C12 #14     3.347   -0.020    0.070   -0.090    0.000  3.599  0.028 
 H17 #32    O1 #15      2.708    0.187    0.471   -0.284    0.000  3.368  0.034 
 H17 #32    H15 #30     3.077   -0.021    0.014   -0.034    0.000  2.970  0.022 
 H17 #32    H16 #31     2.445    0.075    0.227   -0.153    0.000  2.970  0.022 
 H18 #33    N2 #9       3.472   -0.031    0.033   -0.064    0.000  3.489  0.031 
 H18 #33    C11 #13     3.454   -0.026    0.047   -0.073    0.000  3.599  0.028 
 H18 #33    H15 #30     2.496    0.046    0.179   -0.133    0.000  2.970  0.022 
 H18 #33    H16 #31     2.504    0.042    0.173   -0.131    0.000  2.970  0.022 
 H19 #34    N2 #9       3.405   -0.031    0.042   -0.073    0.000  3.489  0.031 
 H19 #34    C8 #10      2.816    0.239    0.514   -0.275    0.000  3.599  0.028 
 H19 #34    C12 #14     2.805    0.254    0.536   -0.282    0.000  3.599  0.028 
 H19 #34    H15 #30     2.669   -0.005    0.082   -0.086    0.000  2.970  0.022 
 H19 #34    H17 #32     3.055   -0.021    0.015   -0.036    0.000  2.970  0.022 
 H19 #34    H18 #33     2.451    0.071    0.221   -0.150    0.000  2.970  0.022 
 H20 #35    C8 #10      3.467   -0.027    0.045   -0.072    0.000  3.599  0.028 
 H20 #35    C12 #14     3.460   -0.026    0.046   -0.073    0.000  3.599  0.028 
 H20 #35    H17 #32     2.446    0.074    0.226   -0.152    0.000  2.970  0.022 
 H20 #35    H18 #33     2.506    0.042    0.172   -0.130    0.000  2.970  0.022 
 H21 #36    N2 #9       2.820    0.154    0.403   -0.249    0.000  3.489  0.031 
 H21 #36    C8 #10      3.349   -0.020    0.069   -0.090    0.000  3.599  0.028 
 H21 #36    C9 #11      2.799    0.262    0.549   -0.286    0.000  3.599  0.028 
 H21 #36    O1 #15      2.692    0.208    0.503   -0.295    0.000  3.368  0.034 
 H21 #36    H17 #32     2.648   -0.001    0.090   -0.091    0.000  2.970  0.022 
 H21 #36    H19 #34     3.056   -0.021    0.015   -0.036    0.000  2.970  0.022 
 H21 #36    H20 #35     2.449    0.072    0.223   -0.151    0.000  2.970  0.022 
 H22 #37    N2 #9       3.474   -0.031    0.033   -0.064    0.000  3.489  0.031 
 H22 #37    C9 #11      3.454   -0.026    0.047   -0.073    0.000  3.599  0.028 
 H22 #37    H19 #34     2.452    0.070    0.220   -0.150    0.000  2.970  0.022 
 H22 #37    H20 #35     2.506    0.042    0.172   -0.130    0.000  2.970  0.022 
 H23 #38    C7 #8       2.601    0.693    1.152   -0.459    0.000  3.599  0.028 
 H23 #38    C8 #10      2.708    0.419    0.773   -0.354    0.000  3.599  0.028 
 H23 #38    C9 #11      3.301   -0.016    0.083   -0.099    0.000  3.599  0.028 
 H23 #38    C10 #12     2.794    0.269    0.559   -0.290    0.000  3.599  0.028 
 H23 #38    O1 #15      3.278   -0.034    0.049   -0.082    0.000  3.368  0.034 
 H23 #38    H13 #28     2.337    0.169    0.373   -0.204    0.000  2.970  0.022 
 H23 #38    H14 #29     2.778   -0.017    0.050   -0.067    0.000  2.970  0.022 
 H23 #38    H15 #30     2.489    0.050    0.186   -0.136    0.000  2.970  0.022 
 H23 #38    H19 #34     2.644   -0.001    0.092   -0.092    0.000  2.970  0.022 
 H23 #38    H21 #36     3.076   -0.021    0.014   -0.034    0.000  2.970  0.022 
 H23 #38    H22 #37     2.498    0.045    0.178   -0.133    0.000  2.970  0.022 
 H24 #39    C7 #8       2.667    0.510    0.900   -0.390    0.000  3.599  0.028 
 H24 #39    C8 #10      3.404   -0.024    0.057   -0.081    0.000  3.599  0.028 
 H24 #39    C10 #12     3.465   -0.027    0.045   -0.072    0.000  3.599  0.028 
 H24 #39    O1 #15      2.559    0.450    0.858   -0.408    0.000  3.368  0.034 
 H24 #39    H13 #28     3.046   -0.021    0.016   -0.037    0.000  2.970  0.022 
 H24 #39    H14 #29     2.281    0.243    0.481   -0.239    0.000  2.970  0.022 
 H24 #39    H21 #36     2.468    0.061    0.204   -0.144    0.000  2.970  0.022 
 H24 #39    H22 #37     2.517    0.037    0.164   -0.127    0.000  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


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

 New Subject Molecule:
                                                                       9832115511

 
 
 New Structure Name/Conformational Index: CULVEK

 RING  1 HAS   1 SUBRINGS
       PI PAIR ON O OR S           3
       PI PAIR ON O OR S           5
 SUBRING  1 has  4 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>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 P1 #1        25    CL1 #2       12    O1 #3         6    O2 #4        32
 O3 #5         6    C1 #6         1    C2 #7         1    C3 #8         1
 C4 #9         1    C5 #10        1    C6 #11        1    C7 #12        1
 C8 #13        1    H1 #14        5    H2 #15        5    H3 #16        5
 H4 #17        5    H5 #18        5    H6 #19        5    H7 #20        5
 H8 #21        5    H9 #22        5    H10 #23       5    H11 #24       5
 H12 #25       5    H13 #26       5    H14 #27       5    H15 #28       5
 H16 #29       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 P1 #1       PO3    CL1 #2      CL     O1 #3       OPO2   O2 #4       OP  
 O3 #5       OPO2   C1 #6       CR     C2 #7       CR     C3 #8       CR  
 C4 #9       CR     C5 #10      CR     C6 #11      CR     C7 #12      CR  
 C8 #13      CR     H1 #14      HC     H2 #15      HC     H3 #16      HC  
 H4 #17      HC     H5 #18      HC     H6 #19      HC     H7 #20      HC  
 H8 #21      HC     H9 #22      HC     H10 #23     HC     H11 #24     HC  
 H12 #25     HC     H13 #26     HC     H14 #27     HC     H15 #28     HC  
 H16 #29     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 P1 #1      1.558    CL1 #2    -0.316    O1 #3     -0.551    O2 #4     -0.700
 O3 #5     -0.551    C1 #6      0.280    C2 #7      0.000    C3 #8      0.280
 C4 #9      0.000    C5 #10     0.000    C6 #11     0.000    C7 #12     0.000
 C8 #13     0.000    H1 #14     0.000    H2 #15     0.000    H3 #16     0.000
 H4 #17     0.000    H5 #18     0.000    H6 #19     0.000    H7 #20     0.000
 H8 #21     0.000    H9 #22     0.000    H10 #23    0.000    H11 #24    0.000
 H12 #25    0.000    H13 #26    0.000    H14 #27    0.000    H15 #28    0.000
 H16 #29    0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 P1 #1      0.000    CL1 #2     0.000    O1 #3      0.000    O2 #4      0.000
 O3 #5      0.000    C1 #6      0.000    C2 #7      0.000    C3 #8      0.000
 C4 #9      0.000    C5 #10     0.000    C6 #11     0.000    C7 #12     0.000
 C8 #13     0.000    H1 #14     0.000    H2 #15     0.000    H3 #16     0.000
 H4 #17     0.000    H5 #18     0.000    H6 #19     0.000    H7 #20     0.000
 H8 #21     0.000    H9 #22     0.000    H10 #23    0.000    H11 #24    0.000
 H12 #25    0.000    H13 #26    0.000    H14 #27    0.000    H15 #28    0.000
 H16 #29    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)    -28.97125
 
 Bond Stretching          3.42414
 Angle Bending           10.40377
 Out-of-Plane Bending     0.00000
 Stretch-Bend            -0.61844
 Bond Torsion
     Rotatable Bonds     -0.26194
     Ring Bonds           5.04387
     Total Torsion        4.78194
 Nonbonded
     vdW Repulsion       48.92278
     vdW Attraction     -32.10824
     Net vdW             16.81454
 Electrostatic          -63.77719
 
     RMS gradient =  1.77E-02 Kcal/A
 OPTIMOL>  # anal
 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      CL1 #2        25   12     0      2.001    2.023   -0.022     0.108     3.063
 P1 #1      O1 #3         25    6     0      1.610    1.630   -0.020     0.155     5.243
 P1 #1      O2 #4         25   32     0      1.496    1.510   -0.014     0.116     8.296
 P1 #1      O3 #5         25    6     0      1.609    1.630   -0.021     0.170     5.243
 O1 #3      C1 #6          6    1     0      1.414    1.418   -0.004     0.006     5.047
 O3 #5      C3 #8          6    1     0      1.423    1.418    0.005     0.008     5.047
 C1 #6      C2 #7          1    1     0      1.547    1.508    0.039     0.432     4.258
 C1 #6      H1 #14         1    5     0      1.096    1.093    0.003     0.003     4.766
 C1 #6      H2 #15         1    5     0      1.096    1.093    0.003     0.003     4.766
 C2 #7      C3 #8          1    1     0      1.560    1.508    0.052     0.746     4.258
 C2 #7      C4 #9          1    1     0      1.538    1.508    0.030     0.267     4.258
 C2 #7      C5 #10         1    1     0      1.540    1.508    0.032     0.293     4.258
 C3 #8      C6 #11         1    1     0      1.555    1.508    0.047     0.616     4.258
 C3 #8      H3 #16         1    5     0      1.098    1.093    0.005     0.009     4.766
 C4 #9      H4 #17         1    5     0      1.095    1.093    0.002     0.001     4.766
 C4 #9      H5 #18         1    5     0      1.097    1.093    0.004     0.004     4.766
 C4 #9      H6 #19         1    5     0      1.094    1.093    0.001     0.000     4.766
 C5 #10     H7 #20         1    5     0      1.096    1.093    0.003     0.004     4.766
 C5 #10     H8 #21         1    5     0      1.094    1.093    0.001     0.001     4.766
 C5 #10     H9 #22         1    5     0      1.096    1.093    0.003     0.002     4.766
 C6 #11     C7 #12         1    1     0      1.539    1.508    0.031     0.276     4.258
 C6 #11     C8 #13         1    1     0      1.534    1.508    0.026     0.189     4.258
 C6 #11     H10 #23        1    5     0      1.094    1.093    0.001     0.001     4.766
 C7 #12     H11 #24        1    5     0      1.095    1.093    0.002     0.002     4.766
 C7 #12     H12 #25        1    5     0      1.095    1.093    0.002     0.002     4.766
 C7 #12     H13 #26        1    5     0      1.095    1.093    0.002     0.002     4.766
 C8 #13     H14 #27        1    5     0      1.090    1.093   -0.003     0.003     4.766
 C8 #13     H15 #28        1    5     0      1.095    1.093    0.002     0.002     4.766
 C8 #13     H16 #29        1    5     0      1.096    1.093    0.003     0.003     4.766

      TOTAL BOND STRAIN ENERGY =     3.4241


 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
 -------------------------------------------------------------------------------------------------
 CL1  P1 #1      O1    12   25    6    0     105.632     98.818      6.814      1.443      1.489
 CL1  P1 #1      O2    12   25   32    0     112.338    106.320      6.018      0.992      1.305
 CL1  P1 #1      O3    12   25    6    0     105.550     98.818      6.732      1.410      1.489
 O1   P1 #1      O2     6   25   32    0     114.601    109.688      4.913      0.767      1.501
 O1   P1 #1      O3     6   25    6    0     103.160     99.311      3.849      0.559      1.769
 O2   P1 #1      O3    32   25    6    0     114.577    109.688      4.889      0.760      1.501
 P1   O1 #3      C1    25    6    1    0     118.359    115.581      2.778      0.182      1.095
 P1   O3 #5      C3    25    6    1    0     119.611    115.581      4.030      0.379      1.095
 O1   C1 #6      C2     6    1    1    0     111.806    108.133      3.673      0.286      0.992
 O1   C1 #6      H1     6    1    5    0     109.171    108.577      0.594      0.006      0.781
 O1   C1 #6      H2     6    1    5    0     107.307    108.577     -1.270      0.028      0.781
 C2   C1 #6      H1     1    1    5    0     111.288    110.549      0.739      0.008      0.636
 C2   C1 #6      H2     1    1    5    0     110.597    110.549      0.048      0.000      0.636
 H1   C1 #6      H2     5    1    5    0     106.451    108.836     -2.385      0.065      0.516
 C1   C2 #7      C3     1    1    1    0     107.421    109.608     -2.187      0.091      0.851
 C1   C2 #7      C4     1    1    1    0     108.396    109.608     -1.212      0.028      0.851
 C1   C2 #7      C5     1    1    1    0     107.761    109.608     -1.847      0.064      0.851
 C3   C2 #7      C4     1    1    1    0     113.074    109.608      3.466      0.219      0.851
 C3   C2 #7      C5     1    1    1    0     111.226    109.608      1.618      0.048      0.851
 C4   C2 #7      C5     1    1    1    0     108.786    109.608     -0.822      0.013      0.851
 O3   C3 #8      C2     6    1    1    0     110.582    108.133      2.449      0.128      0.992
 O3   C3 #8      C6     6    1    1    0     108.162    108.133      0.029      0.000      0.992
 O3   C3 #8      H3     6    1    5    0     107.225    108.577     -1.352      0.032      0.781
 C2   C3 #8      C6     1    1    1    0     117.519    109.608      7.911      1.103      0.851
 C2   C3 #8      H3     1    1    5    0     106.329    110.549     -4.220      0.256      0.636
 C6   C3 #8      H3     1    1    5    0     106.496    110.549     -4.053      0.235      0.636
 C2   C4 #9      H4     1    1    5    0     112.118    110.549      1.569      0.034      0.636
 C2   C4 #9      H5     1    1    5    0     110.901    110.549      0.352      0.002      0.636
 C2   C4 #9      H6     1    1    5    0     111.425    110.549      0.876      0.011      0.636
 H4   C4 #9      H5     5    1    5    0     107.395    108.836     -1.441      0.024      0.516
 H4   C4 #9      H6     5    1    5    0     108.402    108.836     -0.434      0.002      0.516
 H5   C4 #9      H6     5    1    5    0     106.341    108.836     -2.495      0.072      0.516
 C2   C5 #10     H7     1    1    5    0     110.989    110.549      0.440      0.003      0.636
 C2   C5 #10     H8     1    1    5    0     111.979    110.549      1.430      0.028      0.636
 C2   C5 #10     H9     1    1    5    0     111.176    110.549      0.627      0.005      0.636
 H7   C5 #10     H8     5    1    5    0     106.948    108.836     -1.888      0.041      0.516
 H7   C5 #10     H9     5    1    5    0     107.576    108.836     -1.260      0.018      0.516
 H8   C5 #10     H9     5    1    5    0     107.957    108.836     -0.879      0.009      0.516
 C3   C6 #11     C7     1    1    1    0     109.239    109.608     -0.369      0.003      0.851
 C3   C6 #11     C8     1    1    1    0     114.735    109.608      5.127      0.473      0.851
 C3   C6 #11     H10    1    1    5    0     109.868    110.549     -0.681      0.006      0.636
 C7   C6 #11     C8     1    1    1    0     107.571    109.608     -2.037      0.079      0.851
 C7   C6 #11     H10    1    1    5    0     106.540    110.549     -4.009      0.230      0.636
 C8   C6 #11     H10    1    1    5    0     108.553    110.549     -1.996      0.056      0.636
 C6   C7 #12     H11    1    1    5    0     110.813    110.549      0.264      0.001      0.636
 C6   C7 #12     H12    1    1    5    0     111.455    110.549      0.906      0.011      0.636
 C6   C7 #12     H13    1    1    5    0     110.856    110.549      0.307      0.001      0.636
 H11  C7 #12     H12    5    1    5    0     108.097    108.836     -0.739      0.006      0.516
 H11  C7 #12     H13    5    1    5    0     107.422    108.836     -1.414      0.023      0.516
 H12  C7 #12     H13    5    1    5    0     108.046    108.836     -0.790      0.007      0.516
 C6   C8 #13     H14    1    1    5    0     112.482    110.549      1.933      0.051      0.636
 C6   C8 #13     H15    1    1    5    0     111.792    110.549      1.243      0.021      0.636
 C6   C8 #13     H16    1    1    5    0     110.262    110.549     -0.287      0.001      0.636
 H14  C8 #13     H15    5    1    5    0     107.986    108.836     -0.850      0.008      0.516
 H14  C8 #13     H16    5    1    5    0     106.804    108.836     -2.032      0.047      0.516
 H15  C8 #13     H16    5    1    5    0     107.249    108.836     -1.587      0.029      0.516

     TOTAL ANGLE STRAIN ENERGY =    10.4038


 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
 -------------------------------------------------------------------------------------------------
 CL1  P1 #1      O1    12   25    6    0     105.632      6.814     -0.022     -0.093      0.250
 O1   P1 #1      CL1    6   25   12    0     105.632      6.814     -0.020     -0.085      0.250
 CL1  P1 #1      O2    12   25   32    0     112.338      6.018     -0.022     -0.082      0.250
 O2   P1 #1      CL1   32   25   12    0     112.338      6.018     -0.014     -0.052      0.250
 CL1  P1 #1      O3    12   25    6    0     105.550      6.732     -0.022     -0.092      0.250
 O3   P1 #1      CL1    6   25   12    0     105.550      6.732     -0.021     -0.088      0.250
 O1   P1 #1      O2     6   25   32    0     114.601      4.913     -0.020     -0.073      0.300
 O2   P1 #1      O1    32   25    6    0     114.601      4.913     -0.014     -0.051      0.300
 O1   P1 #1      O3     6   25    6    0     103.160      3.849     -0.020     -0.058      0.300
 O3   P1 #1      O1     6   25    6    0     103.160      3.849     -0.021     -0.060      0.300
 O2   P1 #1      O3    32   25    6    0     114.577      4.889     -0.014     -0.051      0.300
 O3   P1 #1      O2     6   25   32    0     114.577      4.889     -0.021     -0.077      0.300
 P1   O1 #3      C1    25    6    1    0     118.359      2.778     -0.020     -0.069      0.500
 C1   O1 #3      P1     1    6   25    0     118.359      2.778     -0.004     -0.008      0.300
 P1   O3 #5      C3    25    6    1    0     119.611      4.030     -0.021     -0.105      0.500
 C3   O3 #5      P1     1    6   25    0     119.611      4.030      0.005      0.015      0.300
 O1   C1 #6      C2     6    1    1    0     111.806      3.673     -0.004     -0.015      0.417
 C2   C1 #6      O1     1    1    6    0     111.806      3.673      0.039      0.062      0.173
 O1   C1 #6      H1     6    1    5    0     109.171      0.594     -0.004     -0.003      0.436
 H1   C1 #6      O1     5    1    6    0     109.171      0.594      0.003      0.000      0.013
 O1   C1 #6      H2     6    1    5    0     107.307     -1.270     -0.004      0.006      0.436
 H2   C1 #6      O1     5    1    6    0     107.307     -1.270      0.003      0.000      0.013
 C2   C1 #6      H1     1    1    5    0     111.288      0.739      0.039      0.016      0.227
 H1   C1 #6      C2     5    1    1    0     111.288      0.739      0.003      0.000      0.070
 C2   C1 #6      H2     1    1    5    0     110.597      0.048      0.039      0.001      0.227
 H2   C1 #6      C2     5    1    1    0     110.597      0.048      0.003      0.000      0.070
 H1   C1 #6      H2     5    1    5    0     106.451     -2.385      0.003     -0.002      0.115
 H2   C1 #6      H1     5    1    5    0     106.451     -2.385      0.003     -0.002      0.115
 C1   C2 #7      C3     1    1    1    0     107.421     -2.187      0.039     -0.044      0.206
 C3   C2 #7      C1     1    1    1    0     107.421     -2.187      0.052     -0.059      0.206
 C1   C2 #7      C4     1    1    1    0     108.396     -1.212      0.039     -0.024      0.206
 C4   C2 #7      C1     1    1    1    0     108.396     -1.212      0.030     -0.019      0.206
 C1   C2 #7      C5     1    1    1    0     107.761     -1.847      0.039     -0.037      0.206
 C5   C2 #7      C1     1    1    1    0     107.761     -1.847      0.032     -0.031      0.206
 C3   C2 #7      C4     1    1    1    0     113.074      3.466      0.052      0.093      0.206
 C4   C2 #7      C3     1    1    1    0     113.074      3.466      0.030      0.055      0.206
 C3   C2 #7      C5     1    1    1    0     111.226      1.618      0.052      0.043      0.206
 C5   C2 #7      C3     1    1    1    0     111.226      1.618      0.032      0.027      0.206
 C4   C2 #7      C5     1    1    1    0     108.786     -0.822      0.030     -0.013      0.206
 C5   C2 #7      C4     1    1    1    0     108.786     -0.822      0.032     -0.014      0.206
 O3   C3 #8      C2     6    1    1    0     110.582      2.449      0.005      0.012      0.417
 C2   C3 #8      O3     1    1    6    0     110.582      2.449      0.052      0.055      0.173
 O3   C3 #8      C6     6    1    1    0     108.162      0.029      0.005      0.000      0.417
 C6   C3 #8      O3     1    1    6    0     108.162      0.029      0.047      0.001      0.173
 O3   C3 #8      H3     6    1    5    0     107.225     -1.352      0.005     -0.007      0.436
 H3   C3 #8      O3     5    1    6    0     107.225     -1.352      0.005      0.000      0.013
 C2   C3 #8      C6     1    1    1    0     117.519      7.911      0.052      0.213      0.206
 C6   C3 #8      C2     1    1    1    0     117.519      7.911      0.047      0.192      0.206
 C2   C3 #8      H3     1    1    5    0     106.329     -4.220      0.052     -0.125      0.227
 H3   C3 #8      C2     5    1    1    0     106.329     -4.220      0.005     -0.004      0.070
 C6   C3 #8      H3     1    1    5    0     106.496     -4.053      0.047     -0.109      0.227
 H3   C3 #8      C6     5    1    1    0     106.496     -4.053      0.005     -0.004      0.070
 C2   C4 #9      H4     1    1    5    0     112.118      1.569      0.030      0.027      0.227
 H4   C4 #9      C2     5    1    1    0     112.118      1.569      0.002      0.000      0.070
 C2   C4 #9      H5     1    1    5    0     110.901      0.352      0.030      0.006      0.227
 H5   C4 #9      C2     5    1    1    0     110.901      0.352      0.004      0.000      0.070
 C2   C4 #9      H6     1    1    5    0     111.425      0.876      0.030      0.015      0.227
 H6   C4 #9      C2     5    1    1    0     111.425      0.876      0.001      0.000      0.070
 H4   C4 #9      H5     5    1    5    0     107.395     -1.441      0.002     -0.001      0.115
 H5   C4 #9      H4     5    1    5    0     107.395     -1.441      0.004     -0.001      0.115
 H4   C4 #9      H6     5    1    5    0     108.402     -0.434      0.002      0.000      0.115
 H6   C4 #9      H4     5    1    5    0     108.402     -0.434      0.001      0.000      0.115
 H5   C4 #9      H6     5    1    5    0     106.341     -2.495      0.004     -0.003      0.115
 H6   C4 #9      H5     5    1    5    0     106.341     -2.495      0.001     -0.001      0.115
 C2   C5 #10     H7     1    1    5    0     110.989      0.440      0.032      0.008      0.227
 H7   C5 #10     C2     5    1    1    0     110.989      0.440      0.003      0.000      0.070
 C2   C5 #10     H8     1    1    5    0     111.979      1.430      0.032      0.026      0.227
 H8   C5 #10     C2     5    1    1    0     111.979      1.430      0.001      0.000      0.070
 C2   C5 #10     H9     1    1    5    0     111.176      0.627      0.032      0.011      0.227
 H9   C5 #10     C2     5    1    1    0     111.176      0.627      0.003      0.000      0.070
 H7   C5 #10     H8     5    1    5    0     106.948     -1.888      0.003     -0.002      0.115
 H8   C5 #10     H7     5    1    5    0     106.948     -1.888      0.001     -0.001      0.115
 H7   C5 #10     H9     5    1    5    0     107.576     -1.260      0.003     -0.001      0.115
 H9   C5 #10     H7     5    1    5    0     107.576     -1.260      0.003     -0.001      0.115
 H8   C5 #10     H9     5    1    5    0     107.957     -0.879      0.001      0.000      0.115
 H9   C5 #10     H8     5    1    5    0     107.957     -0.879      0.003     -0.001      0.115
 C3   C6 #11     C7     1    1    1    0     109.239     -0.369      0.047     -0.009      0.206
 C7   C6 #11     C3     1    1    1    0     109.239     -0.369      0.031     -0.006      0.206
 C3   C6 #11     C8     1    1    1    0     114.735      5.127      0.047      0.125      0.206
 C8   C6 #11     C3     1    1    1    0     114.735      5.127      0.026      0.068      0.206
 C3   C6 #11     H10    1    1    5    0     109.868     -0.681      0.047     -0.018      0.227
 H10  C6 #11     C3     5    1    1    0     109.868     -0.681      0.001      0.000      0.070
 C7   C6 #11     C8     1    1    1    0     107.571     -2.037      0.031     -0.033      0.206
 C8   C6 #11     C7     1    1    1    0     107.571     -2.037      0.026     -0.027      0.206
 C7   C6 #11     H10    1    1    5    0     106.540     -4.009      0.031     -0.071      0.227
 H10  C6 #11     C7     5    1    1    0     106.540     -4.009      0.001     -0.001      0.070
 C8   C6 #11     H10    1    1    5    0     108.553     -1.996      0.026     -0.029      0.227
 H10  C6 #11     C8     5    1    1    0     108.553     -1.996      0.001     -0.001      0.070
 C6   C7 #12     H11    1    1    5    0     110.813      0.264      0.031      0.005      0.227
 H11  C7 #12     C6     5    1    1    0     110.813      0.264      0.002      0.000      0.070
 C6   C7 #12     H12    1    1    5    0     111.455      0.906      0.031      0.016      0.227
 H12  C7 #12     C6     5    1    1    0     111.455      0.906      0.002      0.000      0.070
 C6   C7 #12     H13    1    1    5    0     110.856      0.307      0.031      0.005      0.227
 H13  C7 #12     C6     5    1    1    0     110.856      0.307      0.002      0.000      0.070
 H11  C7 #12     H12    5    1    5    0     108.097     -0.739      0.002      0.000      0.115
 H12  C7 #12     H11    5    1    5    0     108.097     -0.739      0.002     -0.001      0.115
 H11  C7 #12     H13    5    1    5    0     107.422     -1.414      0.002     -0.001      0.115
 H13  C7 #12     H11    5    1    5    0     107.422     -1.414      0.002     -0.001      0.115
 H12  C7 #12     H13    5    1    5    0     108.046     -0.790      0.002     -0.001      0.115
 H13  C7 #12     H12    5    1    5    0     108.046     -0.790      0.002     -0.001      0.115
 C6   C8 #13     H14    1    1    5    0     112.482      1.933      0.026      0.028      0.227
 H14  C8 #13     C6     5    1    1    0     112.482      1.933     -0.003     -0.001      0.070
 C6   C8 #13     H15    1    1    5    0     111.792      1.243      0.026      0.018      0.227
 H15  C8 #13     C6     5    1    1    0     111.792      1.243      0.002      0.000      0.070
 C6   C8 #13     H16    1    1    5    0     110.262     -0.287      0.026     -0.004      0.227
 H16  C8 #13     C6     5    1    1    0     110.262     -0.287      0.003      0.000      0.070
 H14  C8 #13     H15    5    1    5    0     107.986     -0.850     -0.003      0.001      0.115
 H15  C8 #13     H14    5    1    5    0     107.986     -0.850      0.002     -0.001      0.115
 H14  C8 #13     H16    5    1    5    0     106.804     -2.032     -0.003      0.002      0.115
 H16  C8 #13     H14    5    1    5    0     106.804     -2.032      0.003     -0.002      0.115
 H15  C8 #13     H16    5    1    5    0     107.249     -1.587      0.002     -0.001      0.115
 H16  C8 #13     H15    5    1    5    0     107.249     -1.587      0.003     -0.001      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.6184


 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   O1 #3      C1 #6      C2       25   6   1   1     0      57.088     0.001   0.000   0.000   0.200
 P1   O1 #3      C1 #6      H1       25   6   1   5     0     -66.491     0.002   0.000   0.000   0.061
 P1   O1 #3      C1 #6      H2       25   6   1   5     0     178.523     0.000   0.000   0.000   0.061
 P1   O3 #5      C3 #8      C2       25   6   1   1     0     -55.712     0.003   0.000   0.000   0.200
 P1   O3 #5      C3 #8      C6       25   6   1   1     0     174.302     0.004   0.000   0.000   0.200
 P1   O3 #5      C3 #8      H3       25   6   1   5     0      59.809     0.000   0.000   0.000   0.061
 CL1  P1 #1      O1 #3      C1       12  25   6   1     0      65.827     0.015   0.000   0.000   0.650
 CL1  P1 #1      O3 #5      C3       12  25   6   1     0     -65.867     0.015   0.000   0.000   0.650
 O1   P1 #1      O3 #5      C3        6  25   6   1     0      44.761     0.117   0.000   0.000   0.777
 O1   C1 #6      C2 #7      C3        6   1   1   1     0     -59.619     0.790  -0.688   1.757   0.477
 O1   C1 #6      C2 #7      C4        6   1   1   1     0      62.876     0.894  -0.688   1.757   0.477
 O1   C1 #6      C2 #7      C5        6   1   1   1     0    -179.550     0.000  -0.688   1.757   0.477
 O2   P1 #1      O1 #3      C1       32  25   6   1     0    -169.967     0.078   1.205   0.914   0.612
 O2   P1 #1      O3 #5      C3       32  25   6   1     0     170.003     0.078   1.205   0.914   0.612
 O3   P1 #1      O1 #3      C1        6  25   6   1     0     -44.740     0.118   0.000   0.000   0.777
 O3   C3 #8      C2 #7      C1        6   1   1   1     0      58.179     0.744  -0.688   1.757   0.477
 O3   C3 #8      C2 #7      C4        6   1   1   1     0     -61.371     0.845  -0.688   1.757   0.477
 O3   C3 #8      C2 #7      C5        6   1   1   1     0     175.880     0.014  -0.688   1.757   0.477
 O3   C3 #8      C6 #11     C7        6   1   1   1     0     -78.874     1.388  -0.688   1.757   0.477
 O3   C3 #8      C6 #11     C8        6   1   1   1     0      41.978     0.285  -0.688   1.757   0.477
 O3   C3 #8      C6 #11     H10       6   1   1   5     0     164.592     0.107  -0.654   1.072   0.279
 C1   C2 #7      C3 #8      C6        1   1   1   1     0    -176.997     0.004   0.103   0.681   0.332
 C1   C2 #7      C3 #8      H3        1   1   1   5     0     -57.900     0.038   0.639  -0.630   0.264
 C1   C2 #7      C4 #9      H4        1   1   1   5     0     -70.766    -0.116   0.639  -0.630   0.264
 C1   C2 #7      C4 #9      H5        1   1   1   5     0      49.277     0.186   0.639  -0.630   0.264
 C1   C2 #7      C4 #9      H6        1   1   1   5     0     167.531     0.005   0.639  -0.630   0.264
 C1   C2 #7      C5 #10     H7        1   1   1   5     0     -54.359     0.095   0.639  -0.630   0.264
 C1   C2 #7      C5 #10     H8        1   1   1   5     0    -173.801     0.001   0.639  -0.630   0.264
 C1   C2 #7      C5 #10     H9        1   1   1   5     0      65.342    -0.062   0.639  -0.630   0.264
 C2   C3 #8      C6 #11     C7        1   1   1   1     0     155.105     0.248   0.103   0.681   0.332
 C2   C3 #8      C6 #11     C8        1   1   1   1     0     -84.043     0.846   0.103   0.681   0.332
 C2   C3 #8      C6 #11     H10       1   1   1   5     0      38.571     0.399   0.639  -0.630   0.264
 C3   C2 #7      C1 #6      H1        1   1   1   5     0      62.758    -0.031   0.639  -0.630   0.264
 C3   C2 #7      C1 #6      H2        1   1   1   5     0    -179.134     0.000   0.639  -0.630   0.264
 C3   C2 #7      C4 #9      H4        1   1   1   5     0      48.222     0.206   0.639  -0.630   0.264
 C3   C2 #7      C4 #9      H5        1   1   1   5     0     168.265     0.005   0.639  -0.630   0.264
 C3   C2 #7      C4 #9      H6        1   1   1   5     0     -73.482    -0.137   0.639  -0.630   0.264
 C3   C2 #7      C5 #10     H7        1   1   1   5     0    -171.854     0.002   0.639  -0.630   0.264
 C3   C2 #7      C5 #10     H8        1   1   1   5     0      68.704    -0.098   0.639  -0.630   0.264
 C3   C2 #7      C5 #10     H9        1   1   1   5     0     -52.152     0.134   0.639  -0.630   0.264
 C3   C6 #11     C7 #12     H11       1   1   1   5     0     -59.238     0.018   0.639  -0.630   0.264
 C3   C6 #11     C7 #12     H12       1   1   1   5     0      61.188    -0.010   0.639  -0.630   0.264
 C3   C6 #11     C7 #12     H13       1   1   1   5     0    -178.420     0.000   0.639  -0.630   0.264
 C3   C6 #11     C8 #13     H14       1   1   1   5     0      60.638    -0.002   0.639  -0.630   0.264
 C3   C6 #11     C8 #13     H15       1   1   1   5     0     -61.054    -0.008   0.639  -0.630   0.264
 C3   C6 #11     C8 #13     H16       1   1   1   5     0     179.736     0.000   0.639  -0.630   0.264
 C4   C2 #7      C1 #6      H1        1   1   1   5     0    -174.746     0.001   0.639  -0.630   0.264
 C4   C2 #7      C1 #6      H2        1   1   1   5     0     -56.639     0.058   0.639  -0.630   0.264
 C4   C2 #7      C3 #8      C6        1   1   1   1     0      63.453     0.622   0.103   0.681   0.332
 C4   C2 #7      C3 #8      H3        1   1   1   5     0    -177.450     0.000   0.639  -0.630   0.264
 C4   C2 #7      C5 #10     H7        1   1   1   5     0      62.962    -0.033   0.639  -0.630   0.264
 C4   C2 #7      C5 #10     H8        1   1   1   5     0     -56.480     0.060   0.639  -0.630   0.264
 C4   C2 #7      C5 #10     H9        1   1   1   5     0    -177.336     0.000   0.639  -0.630   0.264
 C5   C2 #7      C1 #6      H1        1   1   1   5     0     -57.173     0.049   0.639  -0.630   0.264
 C5   C2 #7      C1 #6      H2        1   1   1   5     0      60.935    -0.006   0.639  -0.630   0.264
 C5   C2 #7      C3 #8      C6        1   1   1   1     0     -59.296     0.581   0.103   0.681   0.332
 C5   C2 #7      C3 #8      H3        1   1   1   5     0      59.800     0.010   0.639  -0.630   0.264
 C5   C2 #7      C4 #9      H4        1   1   1   5     0     172.318     0.002   0.639  -0.630   0.264
 C5   C2 #7      C4 #9      H5        1   1   1   5     0     -67.640    -0.087   0.639  -0.630   0.264
 C5   C2 #7      C4 #9      H6        1   1   1   5     0      50.614     0.162   0.639  -0.630   0.264
 C7   C6 #11     C3 #8      H3        1   1   1   5     0      36.097     0.450   0.639  -0.630   0.264
 C7   C6 #11     C8 #13     H14       1   1   1   5     0    -177.597     0.000   0.639  -0.630   0.264
 C7   C6 #11     C8 #13     H15       1   1   1   5     0      60.711    -0.003   0.639  -0.630   0.264
 C7   C6 #11     C8 #13     H16       1   1   1   5     0     -58.499     0.029   0.639  -0.630   0.264
 C8   C6 #11     C3 #8      H3        1   1   1   5     0     156.950     0.014   0.639  -0.630   0.264
 C8   C6 #11     C7 #12     H11       1   1   1   5     0     175.635     0.001   0.639  -0.630   0.264
 C8   C6 #11     C7 #12     H12       1   1   1   5     0     -63.938    -0.046   0.639  -0.630   0.264
 C8   C6 #11     C7 #12     H13       1   1   1   5     0      56.453     0.061   0.639  -0.630   0.264
 H3   C3 #8      C6 #11     H10       5   1   1   5     0     -80.437    -1.101   0.284  -1.386   0.314
 H10  C6 #11     C7 #12     H11       5   1   1   5     0      59.391    -0.812   0.284  -1.386   0.314
 H10  C6 #11     C7 #12     H12       5   1   1   5     0     179.818     0.000   0.284  -1.386   0.314
 H10  C6 #11     C7 #12     H13       5   1   1   5     0     -59.791    -0.822   0.284  -1.386   0.314
 H10  C6 #11     C8 #13     H14       5   1   1   5     0     -62.682    -0.885   0.284  -1.386   0.314
 H10  C6 #11     C8 #13     H15       5   1   1   5     0     175.625    -0.004   0.284  -1.386   0.314
 H10  C6 #11     C8 #13     H16       5   1   1   5     0      56.416    -0.739   0.284  -1.386   0.314

   TOTAL TORSION STRAIN ENERGY =     4.7819


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

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
   -47.225    16.815    48.923   -32.108   -63.777    -0.262

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C1 #6      CL1 #2      3.355    0.339    1.215   -0.876   -6.471  4.017  0.136 
 C1 #6      O2 #4       3.895   -0.067    0.049   -0.116  -12.374  3.795  0.069 
 C1 #6      O3 #5       2.872    0.861    1.654   -0.793  -13.156  3.771  0.068 
 C2 #7      P1 #1       3.073    0.784    1.901   -1.117    0.000  3.842  0.131 
 C2 #7      CL1 #2      4.044   -0.136    0.125   -0.260    0.000  4.017  0.136 
 C2 #7      O2 #4       4.372   -0.044    0.011   -0.054    0.000  3.795  0.069 
 C3 #8      CL1 #2      3.378    0.285    1.123   -0.838   -6.428  4.017  0.136 
 C3 #8      O1 #3       2.900    0.749    1.494   -0.745  -13.029  3.771  0.068 
 C3 #8      O2 #4       3.913   -0.066    0.047   -0.113  -12.319  3.795  0.069 
 C4 #9      P1 #1       3.663   -0.118    0.240   -0.358    0.000  3.842  0.131 
 C4 #9      O1 #3       2.941    0.609    1.290   -0.681    0.000  3.771  0.068 
 C4 #9      O3 #5       3.010    0.418    1.004   -0.586    0.000  3.771  0.068 
 C5 #10     P1 #1       4.483   -0.078    0.017   -0.095    0.000  3.842  0.131 
 C5 #10     O1 #3       3.767   -0.068    0.069   -0.137    0.000  3.771  0.068 
 C5 #10     O3 #5       3.808   -0.068    0.060   -0.127    0.000  3.771  0.068 
 C6 #11     P1 #1       3.944   -0.127    0.093   -0.221    0.000  3.842  0.131 
 C6 #11     CL1 #2      4.657   -0.083    0.020   -0.103    0.000  4.017  0.136 
 C6 #11     C1 #6       3.958   -0.068    0.064   -0.131    0.000  3.938  0.068 
 C6 #11     C4 #9       3.235    0.245    0.732   -0.487    0.000  3.938  0.068 
 C6 #11     C5 #10      3.160    0.383    0.949   -0.566    0.000  3.938  0.068 
 C7 #12     P1 #1       4.496   -0.077    0.017   -0.093    0.000  3.842  0.131 
 C7 #12     CL1 #2      4.687   -0.081    0.018   -0.099    0.000  4.017  0.136 
 C7 #12     O3 #5       3.076    0.283    0.794   -0.511    0.000  3.771  0.068 
 C7 #12     C2 #7       3.926   -0.068    0.070   -0.138    0.000  3.938  0.068 
 C7 #12     C5 #10      4.312   -0.054    0.021   -0.075    0.000  3.938  0.068 
 C8 #13     P1 #1       4.391   -0.086    0.023   -0.109    0.000  3.842  0.131 
 C8 #13     O3 #5       2.817    1.111    2.007   -0.896    0.000  3.771  0.068 
 C8 #13     C2 #7       3.459    0.022    0.337   -0.315    0.000  3.938  0.068 
 C8 #13     C4 #9       3.350    0.103    0.490   -0.388    0.000  3.938  0.068 
 C8 #13     C5 #10      4.187   -0.060    0.031   -0.091    0.000  3.938  0.068 
 H1 #14     P1 #1       2.890    0.139    0.522   -0.382    0.000  3.449  0.061 
 H1 #14     CL1 #2      2.916    0.424    0.928   -0.504    0.000  3.713  0.053 
 H1 #14     O3 #5       3.265   -0.035    0.045   -0.080    0.000  3.325  0.035 
 H1 #14     C3 #8       2.772    0.303    0.608   -0.305    0.000  3.599  0.028 
 H1 #14     C4 #9       3.471   -0.027    0.044   -0.071    0.000  3.599  0.028 
 H1 #14     C5 #10      2.720    0.394    0.738   -0.344    0.000  3.599  0.028 
 H2 #15     P1 #1       3.513   -0.060    0.048   -0.107    0.000  3.449  0.061 
 H2 #15     C3 #8       3.476   -0.027    0.044   -0.070    0.000  3.599  0.028 
 H2 #15     C4 #9       2.717    0.400    0.746   -0.346    0.000  3.599  0.028 
 H2 #15     C5 #10      2.741    0.355    0.683   -0.328    0.000  3.599  0.028 
 H3 #16     P1 #1       2.837    0.213    0.644   -0.431    0.000  3.449  0.061 
 H3 #16     CL1 #2      2.867    0.547    1.109   -0.562    0.000  3.713  0.053 
 H3 #16     O1 #3       3.187   -0.033    0.060   -0.093    0.000  3.325  0.035 
 H3 #16     C1 #6       2.660    0.528    0.926   -0.397    0.000  3.599  0.028 
 H3 #16     C4 #9       3.493   -0.027    0.041   -0.068    0.000  3.599  0.028 
 H3 #16     C5 #10      2.745    0.348    0.673   -0.325    0.000  3.599  0.028 
 H3 #16     C7 #12      2.526    0.963    1.514   -0.552    0.000  3.599  0.028 
 H3 #16     C8 #13      3.470   -0.027    0.045   -0.071    0.000  3.599  0.028 
 H3 #16     H1 #14      2.466    0.062    0.206   -0.144    0.000  2.970  0.022 
 H4 #17     P1 #1       3.210   -0.044    0.150   -0.194    0.000  3.449  0.061 
 H4 #17     O1 #3       2.740    0.119    0.367   -0.248    0.000  3.325  0.035 
 H4 #17     O3 #5       2.654    0.218    0.523   -0.305    0.000  3.325  0.035 
 H4 #17     C1 #6       2.855    0.192    0.445   -0.252    0.000  3.599  0.028 
 H4 #17     C3 #8       2.777    0.295    0.596   -0.301    0.000  3.599  0.028 
 H4 #17     C5 #10      3.474   -0.027    0.044   -0.071    0.000  3.599  0.028 
 H4 #17     C6 #11      3.450   -0.026    0.048   -0.074    0.000  3.599  0.028 
 H4 #17     C8 #13      3.236   -0.007    0.105   -0.112    0.000  3.599  0.028 
 H5 #18     O1 #3       3.171   -0.032    0.064   -0.096    0.000  3.325  0.035 
 H5 #18     C1 #6       2.662    0.522    0.917   -0.395    0.000  3.599  0.028 
 H5 #18     C3 #8       3.528   -0.028    0.036   -0.064    0.000  3.599  0.028 
 H5 #18     C5 #10      2.815    0.241    0.518   -0.276    0.000  3.599  0.028 
 H5 #18     H2 #15      2.414    0.096    0.262   -0.166    0.000  2.970  0.022 
 H6 #19     O3 #5       3.565   -0.030    0.014   -0.045    0.000  3.325  0.035 
 H6 #19     C1 #6       3.464   -0.026    0.046   -0.072    0.000  3.599  0.028 
 H6 #19     C3 #8       2.961    0.098    0.298   -0.200    0.000  3.599  0.028 
 H6 #19     C5 #10      2.684    0.471    0.846   -0.375    0.000  3.599  0.028 
 H6 #19     C6 #11      3.064    0.042    0.202   -0.160    0.000  3.599  0.028 
 H6 #19     C8 #13      2.957    0.101    0.302   -0.201    0.000  3.599  0.028 
 H7 #20     C1 #6       2.691    0.454    0.823   -0.369    0.000  3.599  0.028 
 H7 #20     C3 #8       3.514   -0.028    0.038   -0.066    0.000  3.599  0.028 
 H7 #20     C4 #9       2.777    0.296    0.598   -0.302    0.000  3.599  0.028 
 H7 #20     H1 #14      2.980   -0.022    0.021   -0.042    0.000  2.970  0.022 
 H7 #20     H2 #15      2.479    0.055    0.194   -0.140    0.000  2.970  0.022 
 H7 #20     H5 #18      2.643    0.000    0.092   -0.092    0.000  2.970  0.022 
 H7 #20     H6 #19      3.026   -0.021    0.017   -0.038    0.000  2.970  0.022 
 H8 #21     C1 #6       3.469   -0.027    0.045   -0.071    0.000  3.599  0.028 
 H8 #21     C3 #8       2.897    0.149    0.379   -0.230    0.000  3.599  0.028 
 H8 #21     C4 #9       2.738    0.361    0.691   -0.330    0.000  3.599  0.028 
 H8 #21     C6 #11      2.930    0.121    0.335   -0.213    0.000  3.599  0.028 
 H8 #21     C8 #13      3.819   -0.025    0.013   -0.038    0.000  3.599  0.028 
 H8 #21     H6 #19      2.460    0.065    0.212   -0.147    0.000  2.970  0.022 
 H9 #22     C1 #6       2.785    0.283    0.579   -0.296    0.000  3.599  0.028 
 H9 #22     C3 #8       2.755    0.332    0.649   -0.318    0.000  3.599  0.028 
 H9 #22     C4 #9       3.471   -0.027    0.044   -0.071    0.000  3.599  0.028 
 H9 #22     C6 #11      3.386   -0.023    0.061   -0.084    0.000  3.599  0.028 
 H9 #22     H1 #14      2.560    0.021    0.134   -0.113    0.000  2.970  0.022 
 H9 #22     H3 #16      2.491    0.049    0.184   -0.135    0.000  2.970  0.022 
 H10 #23    O3 #5       3.345   -0.035    0.033   -0.068    0.000  3.325  0.035 
 H10 #23    C2 #7       2.785    0.283    0.579   -0.296    0.000  3.599  0.028 
 H10 #23    C4 #9       3.348   -0.020    0.070   -0.090    0.000  3.599  0.028 
 H10 #23    C5 #10      2.726    0.383    0.723   -0.340    0.000  3.599  0.028 
 H10 #23    H3 #16      2.611    0.006    0.106   -0.100    0.000  2.970  0.022 
 H10 #23    H6 #19      2.953   -0.022    0.023   -0.045    0.000  2.970  0.022 
 H10 #23    H8 #21      2.187    0.424    0.736   -0.312    0.000  2.970  0.022 
 H10 #23    H9 #22      2.958   -0.022    0.023   -0.044    0.000  2.970  0.022 
 H11 #24    O3 #5       3.528   -0.031    0.016   -0.048    0.000  3.325  0.035 
 H11 #24    C3 #8       2.761    0.321    0.634   -0.313    0.000  3.599  0.028 
 H11 #24    C8 #13      3.448   -0.026    0.048   -0.074    0.000  3.599  0.028 
 H11 #24    H3 #16      2.324    0.183    0.395   -0.211    0.000  2.970  0.022 
 H11 #24    H10 #23     2.464    0.063    0.208   -0.145    0.000  2.970  0.022 
 H12 #25    O3 #5       2.813    0.063    0.272   -0.209    0.000  3.325  0.035 
 H12 #25    C3 #8       2.786    0.281    0.576   -0.295    0.000  3.599  0.028 
 H12 #25    C8 #13      2.764    0.316    0.627   -0.311    0.000  3.599  0.028 
 H12 #25    H3 #16      2.787   -0.017    0.048   -0.065    0.000  2.970  0.022 
 H12 #25    H10 #23     3.057   -0.021    0.015   -0.036    0.000  2.970  0.022 
 H13 #26    C3 #8       3.488   -0.027    0.042   -0.069    0.000  3.599  0.028 
 H13 #26    C8 #13      2.693    0.450    0.817   -0.367    0.000  3.599  0.028 
 H13 #26    H10 #23     2.467    0.061    0.205   -0.144    0.000  2.970  0.022 
 H14 #27    O3 #5       3.118   -0.028    0.079   -0.107    0.000  3.325  0.035 
 H14 #27    C2 #7       3.256   -0.010    0.098   -0.108    0.000  3.599  0.028 
 H14 #27    C3 #8       2.895    0.152    0.383   -0.231    0.000  3.599  0.028 
 H14 #27    C4 #9       2.688    0.461    0.832   -0.371    0.000  3.599  0.028 
 H14 #27    C7 #12      3.457   -0.026    0.047   -0.073    0.000  3.599  0.028 
 H14 #27    H4 #17      2.570    0.018    0.128   -0.111    0.000  2.970  0.022 
 H14 #27    H6 #19      2.134    0.571    0.936   -0.366    0.000  2.970  0.022 
 H14 #27    H10 #23     2.533    0.030    0.152   -0.122    0.000  2.970  0.022 
 H15 #28    O3 #5       2.552    0.401    0.793   -0.392    0.000  3.325  0.035 
 H15 #28    C3 #8       2.890    0.156    0.390   -0.233    0.000  3.599  0.028 
 H15 #28    C4 #9       3.812   -0.025    0.013   -0.038    0.000  3.599  0.028 
 H15 #28    C7 #12      2.740    0.357    0.685   -0.328    0.000  3.599  0.028 
 H15 #28    H10 #23     3.074   -0.021    0.014   -0.034    0.000  2.970  0.022 
 H15 #28    H12 #25     2.572    0.017    0.127   -0.110    0.000  2.970  0.022 
 H15 #28    H13 #26     3.041   -0.021    0.016   -0.037    0.000  2.970  0.022 
 H16 #29    C3 #8       3.540   -0.028    0.035   -0.063    0.000  3.599  0.028 
 H16 #29    C7 #12      2.699    0.437    0.798   -0.361    0.000  3.599  0.028 
 H16 #29    H10 #23     2.463    0.063    0.209   -0.146    0.000  2.970  0.022 
 H16 #29    H12 #25     3.098   -0.020    0.013   -0.033    0.000  2.970  0.022 
 H16 #29    H13 #26     2.448    0.072    0.224   -0.151    0.000  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


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

 New Subject Molecule:
                                                                       9832115511

 
 
 New Structure Name/Conformational Index: CUNVAI

 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>  # 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    C9 #7         3    C20 #8        3
 O21 #9        7    N2 #10       45    N1 #11       45    N7 #12       40
 N8 #13        9    O3 #14       32    O4 #15       32    O2 #16       32
 O1 #17       32    C10 #18       1    C22 #19       1    H2 #20        5
 H5 #21        5    H6 #22        5    H7 #23       28    H101 #24      5
 H102 #25      5    H103 #26      5    H221 #27      5    H222 #28      5
 H223 #29      5
 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     C9 #7       C=N    C20 #8      C=OR
 O21 #9      O=CR   N2 #10      NO2    N1 #11      NO2    N7 #12      NC=C
 N8 #13      N=C    O3 #14      O2N    O4 #15      O2N    O2 #16      O2N 
 O1 #17      O2N    C10 #18     CR     C22 #19     CR     H2 #20      HC  
 H5 #21      HC     H6 #22      HC     H7 #23      HNCC   H101 #24    HC  
 H102 #25    HC     H103 #26    HC     H221 #27    HC     H222 #28    HC  
 H223 #29    HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 C1 #1      0.133    C2 #2     -0.150    C3 #3      0.133    C4 #4      0.100
 C5 #5     -0.150    C6 #6     -0.150    C9 #7      0.389    C20 #8     0.509
 O21 #9    -0.570    N2 #10     0.907    N1 #11     0.907    N7 #12    -0.458
 N8 #13    -0.492    O3 #14    -0.520    O4 #15    -0.520    O2 #16    -0.520
 O1 #17    -0.520    C10 #18    0.061    C22 #19    0.061    H2 #20     0.150
 H5 #21     0.150    H6 #22     0.150    H7 #23     0.400    H101 #24   0.000
 H102 #25   0.000    H103 #26   0.000    H221 #27   0.000    H222 #28   0.000
 H223 #29   0.000
 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    C9 #7      0.000    C20 #8     0.000
 O21 #9     0.000    N2 #10     0.000    N1 #11     0.000    N7 #12     0.000
 N8 #13     0.000    O3 #14     0.000    O4 #15     0.000    O2 #16     0.000
 O1 #17     0.000    C10 #18    0.000    C22 #19    0.000    H2 #20     0.000
 H5 #21     0.000    H6 #22     0.000    H7 #23     0.000    H101 #24   0.000
 H102 #25   0.000    H103 #26   0.000    H221 #27   0.000    H222 #28   0.000
 H223 #29   0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)    124.07957
 
 Bond Stretching          3.84113
 Angle Bending           10.46041
 Out-of-Plane Bending    -0.25711
 Stretch-Bend             1.83927
 Bond Torsion
     Rotatable Bonds     10.85037
     Ring Bonds           0.18920
     Total Torsion       11.03957
 Nonbonded
     vdW Repulsion       72.55742
     vdW Attraction     -34.94747
     Net vdW             37.60995
 Electrostatic           59.54634
 
     RMS gradient =  1.68E-02 Kcal/A
 OPTIMOL>  # anal
 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      1.398    1.374    0.024     0.226     5.573
 C1 #1      C6 #6         37   37     0      1.398    1.374    0.024     0.215     5.573
 C1 #1      N2 #10        37   45     0      1.469    1.431    0.038     0.452     4.705
 C2 #2      C3 #3         37   37     0      1.408    1.374    0.034     0.430     5.573
 C2 #2      H2 #20        37    5     0      1.090    1.084    0.006     0.012     5.306
 C3 #3      C4 #4         37   37     0      1.414    1.374    0.040     0.587     5.573
 C3 #3      N1 #11        37   45     0      1.466    1.431    0.035     0.385     4.705
 C4 #4      C5 #5         37   37     0      1.409    1.374    0.035     0.448     5.573
 C4 #4      N7 #12        37   40     0      1.419    1.398    0.021     0.196     6.168
 C5 #5      C6 #6         37   37     0      1.400    1.374    0.026     0.259     5.573
 C5 #5      H5 #21        37    5     0      1.089    1.084    0.005     0.011     5.306
 C6 #6      H6 #22        37    5     0      1.089    1.084    0.005     0.010     5.306
 C9 #7      C20 #8         3    3     1      1.517    1.489    0.028     0.242     4.418
 C9 #7      N8 #13         3    9     0      1.302    1.290    0.012     0.105    10.077
 C9 #7      C10 #18        3    1     0      1.505    1.492    0.013     0.048     4.190
 C20 #8     O21 #9         3    7     0      1.224    1.222    0.002     0.005    12.950
 C20 #8     C22 #19        3    1     0      1.500    1.492    0.008     0.019     4.190
 N2 #10     O3 #14        45   32     0      1.238    1.233    0.005     0.019     9.420
 N2 #10     O4 #15        45   32     0      1.238    1.233    0.005     0.019     9.420
 N1 #11     O2 #16        45   32     0      1.238    1.233    0.005     0.018     9.420
 N1 #11     O1 #17        45   32     0      1.241    1.233    0.008     0.045     9.420
 N7 #12     N8 #13        40    9     0      1.360    1.352    0.008     0.020     4.382
 N7 #12     H7 #23        40   28     0      1.031    1.018    0.013     0.072     6.576
 C10 #18    H101 #24       1    5     0      1.093    1.093    0.000     0.000     4.766
 C10 #18    H102 #25       1    5     0      1.093    1.093    0.000     0.000     4.766
 C10 #18    H103 #26       1    5     0      1.093    1.093    0.000     0.000     4.766
 C22 #19    H221 #27       1    5     0      1.093    1.093    0.000     0.000     4.766
 C22 #19    H222 #28       1    5     0      1.093    1.093    0.000     0.000     4.766
 C22 #19    H223 #29       1    5     0      1.094    1.093    0.001     0.000     4.766

      TOTAL BOND STRAIN ENERGY =     3.8411


 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     120.437    119.977      0.460      0.003      0.669
 C2   C1 #1      N2    37   37   45    0     119.845    112.337      7.508      1.304      1.114
 C6   C1 #1      N2    37   37   45    0     119.717    112.337      7.380      1.262      1.114
 C1   C2 #2      C3    37   37   37    0     119.089    119.977     -0.888      0.012      0.669
 C1   C2 #2      H2    37   37    5    0     120.487    120.571     -0.084      0.000      0.563
 C3   C2 #2      H2    37   37    5    0     120.424    120.571     -0.147      0.000      0.563
 C2   C3 #3      C4    37   37   37    0     121.898    119.977      1.921      0.053      0.669
 C2   C3 #3      N1    37   37   45    0     117.566    112.337      5.229      0.643      1.114
 C4   C3 #3      N1    37   37   45    0     120.536    112.337      8.199      1.548      1.114
 C3   C4 #4      C5    37   37   37    0     117.031    119.977     -2.946      0.130      0.669
 C3   C4 #4      N7    37   37   40    0     122.437    121.633      0.804      0.015      1.045
 C5   C4 #4      N7    37   37   40    0     120.233    121.633     -1.400      0.045      1.045
 C4   C5 #5      C6    37   37   37    0     121.833    119.977      1.856      0.050      0.669
 C4   C5 #5      H5    37   37    5    0     119.832    120.571     -0.739      0.007      0.563
 C6   C5 #5      H5    37   37    5    0     118.335    120.571     -2.236      0.063      0.563
 C1   C6 #6      C5    37   37   37    0     119.662    119.977     -0.315      0.001      0.669
 C1   C6 #6      H6    37   37    5    0     121.459    120.571      0.888      0.010      0.563
 C5   C6 #6      H6    37   37    5    0     118.878    120.571     -1.693      0.036      0.563
 C20  C9 #7      N8     3    3    9    1     117.399    115.704      1.695      0.065      1.050
 C20  C9 #7      C10    3    3    1    1     116.320    114.612      1.708      0.077      1.214
 N8   C9 #7      C10    9    3    1    0     126.259    119.788      6.471      0.857      0.978
 C9   C20 #8     O21    3    3    7    1     119.175    117.024      2.151      0.092      0.919
 C9   C20 #8     C22    3    3    1    1     116.811    114.612      2.199      0.127      1.214
 O21  C20 #8     C22    7    3    1    0     124.014    124.410     -0.396      0.003      0.938
 C1   N2 #10     O3    37   45   32    0     117.508    117.857     -0.349      0.003      1.298
 C1   N2 #10     O4    37   45   32    0     117.704    117.857     -0.153      0.001      1.298
 O3   N2 #10     O4    32   45   32    0     124.787    128.036     -3.249      0.347      1.467
 C3   N1 #11     O2    37   45   32    0     117.555    117.857     -0.302      0.003      1.298
 C3   N1 #11     O1    37   45   32    0     117.771    117.857     -0.086      0.000      1.298
 O2   N1 #11     O1    32   45   32    0     124.674    128.036     -3.362      0.372      1.467
 C4   N7 #12     N8    37   40    9    0     118.011    112.751      5.260      0.722      1.236
 C4   N7 #12     H7    37   40   28    0     112.360    110.288      2.072      0.061      0.662
 N8   N7 #12     H7     9   40   28    0     118.156    112.549      5.607      0.513      0.774
 C9   N8 #13     N7     3    9   40    0     117.299    109.440      7.859      1.747      1.365
 C9   C10 #18    H101   3    1    5    0     110.654    108.385      2.269      0.072      0.650
 C9   C10 #18    H102   3    1    5    0     110.721    108.385      2.336      0.076      0.650
 C9   C10 #18    H103   3    1    5    0     109.140    108.385      0.755      0.008      0.650
 H101 C10 #18    H102   5    1    5    0     107.713    108.836     -1.123      0.014      0.516
 H101 C10 #18    H103   5    1    5    0     109.110    108.836      0.274      0.001      0.516
 H102 C10 #18    H103   5    1    5    0     109.472    108.836      0.636      0.005      0.516
 C20  C22 #19    H221   3    1    5    0     109.983    108.385      1.598      0.036      0.650
 C20  C22 #19    H222   3    1    5    0     109.885    108.385      1.500      0.032      0.650
 C20  C22 #19    H223   3    1    5    0     109.326    108.385      0.941      0.013      0.650
 H221 C22 #19    H222   5    1    5    0     110.446    108.836      1.610      0.029      0.516
 H221 C22 #19    H223   5    1    5    0     108.836    108.836      0.000      0.000      0.516
 H222 C22 #19    H223   5    1    5    0     108.329    108.836     -0.507      0.003      0.516

     TOTAL ANGLE STRAIN ENERGY =    10.4604


 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     120.437      0.460      0.024     -0.012     -0.411
 C6   C1 #1      C2    37   37   37    0     120.437      0.460      0.024     -0.011     -0.411
 C2   C1 #1      N2    37   37   45    0     119.845      7.508      0.024      0.138      0.300
 N2   C1 #1      C2    45   37   37    0     119.845      7.508      0.038      0.215      0.300
 C6   C1 #1      N2    37   37   45    0     119.717      7.380      0.024      0.132      0.300
 N2   C1 #1      C6    45   37   37    0     119.717      7.380      0.038      0.211      0.300
 C1   C2 #2      C3    37   37   37    0     119.089     -0.888      0.024      0.022     -0.411
 C3   C2 #2      C1    37   37   37    0     119.089     -0.888      0.034      0.031     -0.411
 C1   C2 #2      H2    37   37    5    0     120.487     -0.084      0.024     -0.001      0.250
 H2   C2 #2      C1     5   37   37    0     120.487     -0.084      0.006      0.000      0.279
 C3   C2 #2      H2    37   37    5    0     120.424     -0.147      0.034     -0.003      0.250
 H2   C2 #2      C3     5   37   37    0     120.424     -0.147      0.006     -0.001      0.279
 C2   C3 #3      C4    37   37   37    0     121.898      1.921      0.034     -0.067     -0.411
 C4   C3 #3      C2    37   37   37    0     121.898      1.921      0.040     -0.079     -0.411
 C2   C3 #3      N1    37   37   45    0     117.566      5.229      0.034      0.133      0.300
 N1   C3 #3      C2    45   37   37    0     117.566      5.229      0.035      0.138      0.300
 C4   C3 #3      N1    37   37   45    0     120.536      8.199      0.040      0.246      0.300
 N1   C3 #3      C4    45   37   37    0     120.536      8.199      0.035      0.216      0.300
 C3   C4 #4      C5    37   37   37    0     117.031     -2.946      0.040      0.121     -0.411
 C5   C4 #4      C3    37   37   37    0     117.031     -2.946      0.035      0.105     -0.411
 C3   C4 #4      N7    37   37   40    0     122.437      0.804      0.040      0.034      0.429
 N7   C4 #4      C3    40   37   37    0     122.437      0.804      0.021      0.039      0.901
 C5   C4 #4      N7    37   37   40    0     120.233     -1.400      0.035     -0.052      0.429
 N7   C4 #4      C5    40   37   37    0     120.233     -1.400      0.021     -0.068      0.901
 C4   C5 #5      C6    37   37   37    0     121.833      1.856      0.035     -0.066     -0.411
 C6   C5 #5      C4    37   37   37    0     121.833      1.856      0.026     -0.050     -0.411
 C4   C5 #5      H5    37   37    5    0     119.832     -0.739      0.035     -0.016      0.250
 H5   C5 #5      C4     5   37   37    0     119.832     -0.739      0.005     -0.003      0.279
 C6   C5 #5      H5    37   37    5    0     118.335     -2.236      0.026     -0.037      0.250
 H5   C5 #5      C6     5   37   37    0     118.335     -2.236      0.005     -0.009      0.279
 C1   C6 #6      C5    37   37   37    0     119.662     -0.315      0.024      0.008     -0.411
 C5   C6 #6      C1    37   37   37    0     119.662     -0.315      0.026      0.008     -0.411
 C1   C6 #6      H6    37   37    5    0     121.459      0.888      0.024      0.013      0.250
 H6   C6 #6      C1     5   37   37    0     121.459      0.888      0.005      0.003      0.279
 C5   C6 #6      H6    37   37    5    0     118.878     -1.693      0.026     -0.028      0.250
 H6   C6 #6      C5     5   37   37    0     118.878     -1.693      0.005     -0.006      0.279
 C20  C9 #7      N8     3    3    9    1     117.399      1.695      0.028      0.036      0.300
 N8   C9 #7      C20    9    3    3    1     117.399      1.695      0.012      0.016      0.300
 C20  C9 #7      C10    3    3    1    2     116.320      1.708      0.028      0.018      0.145
 C10  C9 #7      C20    1    3    3    2     116.320      1.708      0.013      0.017      0.303
 N8   C9 #7      C10    9    3    1    0     126.259      6.471      0.012      0.059      0.300
 C10  C9 #7      N8     1    3    9    0     126.259      6.471      0.013      0.062      0.300
 C9   C20 #8     O21    3    3    7    1     119.175      2.151      0.028     -0.014     -0.093
 O21  C20 #8     C9     7    3    3    1     119.175      2.151      0.002      0.010      0.866
 C9   C20 #8     C22    3    3    1    2     116.811      2.199      0.028      0.023      0.145
 C22  C20 #8     C9     1    3    3    2     116.811      2.199      0.008      0.013      0.303
 O21  C20 #8     C22    7    3    1    0     124.014     -0.396      0.002     -0.002      0.856
 C22  C20 #8     O21    1    3    7    0     124.014     -0.396      0.008     -0.001      0.154
 C1   N2 #10     O3    37   45   32    0     117.508     -0.349      0.038     -0.010      0.300
 O3   N2 #10     C1    32   45   37    0     117.508     -0.349      0.005     -0.001      0.300
 C1   N2 #10     O4    37   45   32    0     117.704     -0.153      0.038     -0.004      0.300
 O4   N2 #10     C1    32   45   37    0     117.704     -0.153      0.005     -0.001      0.300
 O3   N2 #10     O4    32   45   32    0     124.787     -3.249      0.005     -0.013      0.300
 O4   N2 #10     O3    32   45   32    0     124.787     -3.249      0.005     -0.013      0.300
 C3   N1 #11     O2    37   45   32    0     117.555     -0.302      0.035     -0.008      0.300
 O2   N1 #11     C3    32   45   37    0     117.555     -0.302      0.005     -0.001      0.300
 C3   N1 #11     O1    37   45   32    0     117.771     -0.086      0.035     -0.002      0.300
 O1   N1 #11     C3    32   45   37    0     117.771     -0.086      0.008     -0.001      0.300
 O2   N1 #11     O1    32   45   32    0     124.674     -3.362      0.005     -0.013      0.300
 O1   N1 #11     O2    32   45   32    0     124.674     -3.362      0.008     -0.021      0.300
 C4   N7 #12     N8    37   40    9    0     118.011      5.260      0.021      0.085      0.300
 N8   N7 #12     C4     9   40   37    0     118.011      5.260      0.008      0.032      0.300
 C4   N7 #12     H7    37   40   28    0     112.360      2.072      0.021      0.047      0.423
 H7   N7 #12     C4    28   40   37    0     112.360      2.072      0.013      0.012      0.186
 N8   N7 #12     H7     9   40   28    0     118.156      5.607      0.008      0.034      0.300
 H7   N7 #12     N8    28   40    9    0     118.156      5.607      0.013      0.018      0.100
 C9   N8 #13     N7     3    9   40    0     117.299      7.859      0.012      0.072      0.300
 N7   N8 #13     C9    40    9    3    0     117.299      7.859      0.008      0.047      0.300
 C9   C10 #18    H101   3    1    5    0     110.654      2.269      0.013      0.011      0.157
 H101 C10 #18    C9     5    1    3    0     110.654      2.269      0.000      0.000      0.115
 C9   C10 #18    H102   3    1    5    0     110.721      2.336      0.013      0.012      0.157
 H102 C10 #18    C9     5    1    3    0     110.721      2.336      0.000      0.000      0.115
 C9   C10 #18    H103   3    1    5    0     109.140      0.755      0.013      0.004      0.157
 H103 C10 #18    C9     5    1    3    0     109.140      0.755      0.000      0.000      0.115
 H101 C10 #18    H102   5    1    5    0     107.713     -1.123      0.000      0.000      0.115
 H102 C10 #18    H101   5    1    5    0     107.713     -1.123      0.000      0.000      0.115
 H101 C10 #18    H103   5    1    5    0     109.110      0.274      0.000      0.000      0.115
 H103 C10 #18    H101   5    1    5    0     109.110      0.274      0.000      0.000      0.115
 H102 C10 #18    H103   5    1    5    0     109.472      0.636      0.000      0.000      0.115
 H103 C10 #18    H102   5    1    5    0     109.472      0.636      0.000      0.000      0.115
 C20  C22 #19    H221   3    1    5    0     109.983      1.598      0.008      0.005      0.157
 H221 C22 #19    C20    5    1    3    0     109.983      1.598      0.000      0.000      0.115
 C20  C22 #19    H222   3    1    5    0     109.885      1.500      0.008      0.005      0.157
 H222 C22 #19    C20    5    1    3    0     109.885      1.500      0.000      0.000      0.115
 C20  C22 #19    H223   3    1    5    0     109.326      0.941      0.008      0.003      0.157
 H223 C22 #19    C20    5    1    3    0     109.326      0.941      0.001      0.000      0.115
 H221 C22 #19    H222   5    1    5    0     110.446      1.610      0.000      0.000      0.115
 H222 C22 #19    H221   5    1    5    0     110.446      1.610      0.000      0.000      0.115
 H221 C22 #19    H223   5    1    5    0     108.836      0.000      0.000      0.000      0.115
 H223 C22 #19    H221   5    1    5    0     108.836      0.000      0.001      0.000      0.115
 H222 C22 #19    H223   5    1    5    0     108.329     -0.507      0.000      0.000      0.115
 H223 C22 #19    H222   5    1    5    0     108.329     -0.507      0.001      0.000      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =     1.8393


 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   N2 #10        37 37 37 45        -0.297       0.000      0.035
 C2   C1   N2   C6 #6         37 37 45 37         0.295       0.000      0.035
 C6   C1   N2   C2 #2         37 37 45 37        -0.294       0.000      0.035
 C1   C2   C3   H2 #20        37 37 37  5         0.197       0.000      0.015
 C1   C2   H2   C3 #3         37 37  5 37        -0.200       0.000      0.015
 C3   C2   H2   C1 #1         37 37  5 37         0.200       0.000      0.015
 C2   C3   C4   N1 #11        37 37 37 45        -0.228       0.000      0.035
 C2   C3   N1   C4 #4         37 37 45 37         0.219       0.000      0.035
 C4   C3   N1   C2 #2         37 37 45 37        -0.225       0.000      0.035
 C3   C4   C5   N7 #12        37 37 37 40         5.289       0.028      0.046
 C3   C4   N7   C5 #5         37 37 40 37        -5.583       0.031      0.046
 C5   C4   N7   C3 #3         37 37 40 37         5.453       0.030      0.046
 C4   C5   C6   H5 #21        37 37 37  5         0.000       0.000      0.015
 C4   C5   H5   C6 #6         37 37  5 37         0.000       0.000      0.015
 C6   C5   H5   C4 #4         37 37  5 37         0.000       0.000      0.015
 C1   C6   C5   H6 #22        37 37 37  5        -0.307       0.000      0.015
 C1   C6   H6   C5 #5         37 37  5 37         0.313       0.000      0.015
 C5   C6   H6   C1 #1         37 37  5 37        -0.305       0.000      0.015
 C20  C9   N8   C10 #18        3  3  9  1         1.444       0.006      0.130
 C20  C9   C10  N8 #13         3  3  1  9        -1.430       0.006      0.130
 N8   C9   C10  C20 #8         9  3  1  3         1.590       0.007      0.130
 C9   C20  O21  C22 #19        3  3  7  1         0.182       0.000      0.134
 C9   C20  C22  O21 #9         3  3  1  7        -0.178       0.000      0.134
 O21  C20  C22  C9 #7          7  3  1  3         0.192       0.000      0.134
 C1   N2   O3   O4 #15        37 45 32 32        -0.125       0.000      0.150
 C1   N2   O4   O3 #14        37 45 32 32         0.125       0.000      0.150
 O3   N2   O4   C1 #1         32 45 32 37        -0.135       0.000      0.150
 C3   N1   O2   O1 #17        37 45 32 32         0.273       0.000      0.150
 C3   N1   O1   O2 #16        37 45 32 32        -0.274       0.000      0.150
 O2   N1   O1   C3 #3         32 45 32 37         0.294       0.000      0.150
 C4   N7   N8   H7 #23        37 40  9 28       -33.976      -0.127     -0.005
 C4   N7   H7   N8 #13        37 40 28  9        32.242      -0.114     -0.005
 N8   N7   H7   C4 #4          9 40 28 37       -34.028      -0.127     -0.005

     TOTAL OUT-OF-PLANE STRAIN ENERGY =    -0.2571


 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       1.057     0.002   0.000   7.000   0.000
 C1   C2 #2      C3 #3      N1       37  37  37  45     0    -179.201     0.001   0.000   7.000   0.000
 C1   C6 #6      C5 #5      C4       37  37  37  37     0      -1.102     0.003   0.000   7.000   0.000
 C1   C6 #6      C5 #5      H5       37  37  37   5     0     178.902     0.003   0.000   7.000   0.000
 C2   C1 #1      C6 #6      C5       37  37  37  37     0      -0.429     0.000   0.000   7.000   0.000
 C2   C1 #1      C6 #6      H6       37  37  37   5     0     179.211     0.001   0.000   7.000   0.000
 C2   C1 #1      N2 #10     O3       37  37  45  32     0       4.457     0.011   0.000   1.800   0.000
 C2   C1 #1      N2 #10     O4       37  37  45  32     0    -175.684     0.010   0.000   1.800   0.000
 C2   C3 #3      C4 #4      C5       37  37  37  37     0      -2.473     0.013   0.000   7.000   0.000
 C2   C3 #3      C4 #4      N7       37  37  37  40     0    -176.203     0.031   0.000   7.000   0.000
 C2   C3 #3      N1 #11     O2       37  37  45  32     0      25.590     0.336   0.000   1.800   0.000
 C2   C3 #3      N1 #11     O1       37  37  45  32     0    -154.101     0.343   0.000   1.800   0.000
 C3   C2 #2      C1 #1      C6       37  37  37  37     0       0.447     0.000   0.000   7.000   0.000
 C3   C2 #2      C1 #1      N2       37  37  37  45     0    -179.895     0.000   0.000   7.000   0.000
 C3   C4 #4      C5 #5      C6       37  37  37  37     0       2.493     0.013   0.000   7.000   0.000
 C3   C4 #4      C5 #5      H5       37  37  37   5     0    -177.511     0.013   0.000   7.000   0.000
 C3   C4 #4      N7 #12     N8       37  37  40   9     0    -169.032     0.145   0.000   4.000   0.000
 C3   C4 #4      N7 #12     H7       37  37  40  28     0     -26.209     3.199   0.715   2.628   3.355
 C4   C3 #3      C2 #2      H2       37  37  37   5     0    -179.172     0.001   0.000   7.000   0.000
 C4   C3 #3      N1 #11     O2       37  37  45  32     0    -154.664     0.330   0.000   1.800   0.000
 C4   C3 #3      N1 #11     O1       37  37  45  32     0      25.645     0.337   0.000   1.800   0.000
 C4   C5 #5      C6 #6      H6       37  37  37   5     0     179.249     0.001   0.000   7.000   0.000
 C4   N7 #12     N8 #13     C9       37  40   9   3     0     176.512     0.013   0.000   3.600   0.000
 C5   C4 #4      C3 #3      N1       37  37  37  45     0     177.792     0.010   0.000   7.000   0.000
 C5   C4 #4      N7 #12     N8       37  37  40   9     0      17.434     0.359   0.000   4.000   0.000
 C5   C4 #4      N7 #12     H7       37  37  40  28     0     160.256     1.140   0.715   2.628   3.355
 C5   C6 #6      C1 #1      N2       37  37  37  45     0     179.913     0.000   0.000   7.000   0.000
 C6   C1 #1      C2 #2      H2       37  37  37   5     0    -179.324     0.001   0.000   7.000   0.000
 C6   C1 #1      N2 #10     O3       37  37  45  32     0    -175.883     0.009   0.000   1.800   0.000
 C6   C1 #1      N2 #10     O4       37  37  45  32     0       3.976     0.009   0.000   1.800   0.000
 C6   C5 #5      C4 #4      N7       37  37  37  40     0     176.369     0.028   0.000   7.000   0.000
 C9   C20 #8     C22 #19    H221      3   3   1   5     2      69.466     0.027   0.000   0.000   0.446
 C9   C20 #8     C22 #19    H222      3   3   1   5     2     -52.323     0.018   0.000   0.000   0.446
 C9   C20 #8     C22 #19    H223      3   3   1   5     2    -171.089     0.024   0.000   0.000   0.446
 C9   N8 #13     N7 #12     H7        3   9  40  28     0      35.847     1.235   0.000   3.600   0.000
 C20  C9 #7      N8 #13     N7        3   3   9  40     0    -177.493     0.031   0.000  16.000   0.000
 C20  C9 #7      C10 #18    H101      3   3   1   5     2     -23.760     0.295   0.000   0.000   0.446
 C20  C9 #7      C10 #18    H102      3   3   1   5     2    -143.116     0.302   0.000   0.000   0.446
 C20  C9 #7      C10 #18    H103      3   3   1   5     2      96.317     0.295   0.000   0.000   0.446
 O21  C20 #8     C9 #7      N8        7   3   3   9     1     148.235     0.166   0.000   0.600   0.000
 O21  C20 #8     C9 #7      C10       7   3   3   1     1     -30.154     1.317   1.053   1.327   0.000
 O21  C20 #8     C22 #19    H221      7   3   1   5     0    -110.319    -0.734   0.659  -1.407   0.308
 O21  C20 #8     C22 #19    H222      7   3   1   5     0     127.892    -0.454   0.659  -1.407   0.308
 O21  C20 #8     C22 #19    H223      7   3   1   5     0       9.126     0.910   0.659  -1.407   0.308
 N2   C1 #1      C2 #2      H2       45  37  37   5     0       0.334     0.000   0.000   7.000   0.000
 N2   C1 #1      C6 #6      H6       45  37  37   5     0      -0.447     0.000   0.000   7.000   0.000
 N1   C3 #3      C2 #2      H2       45  37  37   5     0       0.570     0.001   0.000   7.000   0.000
 N1   C3 #3      C4 #4      N7       45  37  37  40     0       4.062     0.035   0.000   7.000   0.000
 N7   C4 #4      C5 #5      H5       40  37  37   5     0      -3.635     0.028   0.000   7.000   0.000
 N7   N8 #13     C9 #7      C10      40   9   3   1     0       0.716     0.002   0.000  16.000   0.000
 N8   C9 #7      C20 #8     C22       9   3   3   1     1     -31.561     0.164   0.000   0.600   0.000
 N8   C9 #7      C10 #18    H101      9   3   1   5     0     158.013     0.145   0.000   0.400   0.300
 N8   C9 #7      C10 #18    H102      9   3   1   5     0      38.657     0.240   0.000   0.400   0.300
 N8   C9 #7      C10 #18    H103      9   3   1   5     0     -81.909     0.480   0.000   0.400   0.300
 C10  C9 #7      C20 #8     C22       1   3   3   1     1     150.050     0.146  -0.486   0.714   0.000
 H5   C5 #5      C6 #6      H6        5  37  37   5     0      -0.747     0.001   0.000   7.000   0.000

   TOTAL TORSION STRAIN ENERGY =    11.0396


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

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
   108.007    37.610    72.557   -34.947    59.546    10.850

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C4 #4      C1 #1       2.835    3.441    5.133   -1.692    1.148  4.193  0.068 
 C5 #5      C2 #2       2.799    3.902    5.737   -1.834    1.967  4.193  0.068 
 C6 #6      C3 #3       2.791    4.012    5.880   -1.868   -1.749  4.193  0.068 
 C9 #7      C4 #4       3.562    0.042    0.374   -0.332    2.682  4.095  0.067 
 C9 #7      C5 #5       4.091   -0.067    0.068   -0.135   -4.679  4.095  0.067 
 N2 #10     C3 #3       3.767   -0.037    0.209   -0.246    7.871  4.115  0.069 
 N2 #10     C4 #4       4.304   -0.064    0.039   -0.103    6.918  4.115  0.069 
 N2 #10     C5 #5       3.763   -0.036    0.212   -0.248   -8.887  4.115  0.069 
 N1 #11     C1 #1       3.743   -0.030    0.227   -0.257    7.921  4.115  0.069 
 N1 #11     C5 #5       3.764   -0.036    0.211   -0.248   -8.884  4.115  0.069 
 N1 #11     C6 #6       4.256   -0.066    0.045   -0.111  -10.492  4.115  0.069 
 N7 #12     C1 #1       4.252   -0.063    0.037   -0.099   -4.702  4.055  0.068 
 N7 #12     C2 #2       3.774   -0.049    0.168   -0.217    4.474  4.055  0.068 
 N7 #12     C6 #6       3.744   -0.044    0.185   -0.228    4.509  4.055  0.068 
 N7 #12     C20 #8      3.663   -0.050    0.174   -0.224  -15.639  3.938  0.070 
 N7 #12     N1 #11      2.922    1.386    2.415   -1.029  -34.811  3.962  0.072 
 N8 #13     C3 #3       3.689   -0.039    0.192   -0.230   -4.358  4.015  0.066 
 N8 #13     C5 #5       2.792    2.524    3.910   -1.386    6.468  4.015  0.066 
 N8 #13     C6 #6       4.189   -0.062    0.038   -0.101    5.781  4.015  0.066 
 N8 #13     O21 #9      3.456   -0.061    0.146   -0.207   19.922  3.655  0.072 
 N8 #13     N1 #11      4.262   -0.058    0.024   -0.081  -34.362  3.917  0.071 
 O3 #14     C2 #2       2.741    2.537    3.910   -1.373    6.961  3.955  0.064 
 O3 #14     C3 #3       4.147   -0.059    0.035   -0.094   -5.473  3.955  0.064 
 O3 #14     C6 #6       3.579   -0.023    0.224   -0.247    5.352  3.955  0.064 
 O4 #15     C2 #2       3.583   -0.024    0.221   -0.245    5.348  3.955  0.064 
 O4 #15     C5 #5       4.140   -0.060    0.036   -0.095    6.182  3.955  0.064 
 O4 #15     C6 #6       2.741    2.531    3.903   -1.371    6.960  3.955  0.064 
 O2 #16     C1 #1       4.124   -0.060    0.038   -0.098   -5.502  3.955  0.064 
 O2 #16     C2 #2       2.744    2.506    3.869   -1.363    6.953  3.955  0.064 
 O2 #16     C4 #4       3.564   -0.018    0.236   -0.253   -3.583  3.955  0.064 
 O2 #16     N7 #12      4.084   -0.060    0.025   -0.085   19.131  3.767  0.072 
 O1 #17     C2 #2       3.535   -0.007    0.260   -0.267    5.419  3.955  0.064 
 O1 #17     C4 #4       2.812    1.914    3.079   -1.165   -4.525  3.955  0.064 
 O1 #17     C5 #5       4.203   -0.057    0.029   -0.086    6.090  3.955  0.064 
 O1 #17     C9 #7       4.385   -0.044    0.011   -0.055  -15.145  3.823  0.068 
 O1 #17     N7 #12      2.652    2.401    3.794   -1.394   29.275  3.767  0.072 
 O1 #17     N8 #13      3.885   -0.068    0.040   -0.108   21.588  3.709  0.073 
 C10 #18    C4 #4       4.234   -0.063    0.041   -0.104    0.473  4.075  0.067 
 C10 #18    O21 #9      2.864    0.800    1.558   -0.759   -2.971  3.747  0.067 
 C10 #18    N7 #12      2.816    1.818    2.992   -1.174   -2.428  3.914  0.070 
 C10 #18    O1 #17      4.090   -0.058    0.026   -0.085   -2.544  3.795  0.069 
 C22 #19    N7 #12      4.220   -0.059    0.026   -0.085   -2.173  3.914  0.070 
 C22 #19    N8 #13      2.880    1.183    2.117   -0.934   -2.551  3.867  0.069 
 C22 #19    C10 #18     3.863   -0.067    0.086   -0.154    0.237  3.938  0.068 
 H2 #20     C4 #4       3.450   -0.011    0.080   -0.091    1.067  3.793  0.025 
 H2 #20     C5 #5       3.889   -0.024    0.018   -0.042   -1.897  3.793  0.025 
 H2 #20     C6 #6       3.416   -0.007    0.091   -0.097   -1.617  3.793  0.025 
 H2 #20     N2 #10      2.703    0.539    0.938   -0.399   12.308  3.667  0.028 
 H2 #20     N1 #11      2.662    0.648    1.087   -0.439   12.492  3.667  0.028 
 H2 #20     O3 #14      2.443    0.812    1.361   -0.549  -10.388  3.368  0.034 
 H2 #20     O2 #16      2.469    0.718    1.232   -0.514  -10.284  3.368  0.034 
 H5 #21     C1 #1       3.396   -0.004    0.097   -0.101    1.442  3.793  0.025 
 H5 #21     C2 #2       3.888   -0.024    0.018   -0.042   -1.897  3.793  0.025 
 H5 #21     C3 #3       3.403   -0.005    0.095   -0.100    1.439  3.793  0.025 
 H5 #21     C9 #7       3.696   -0.027    0.022   -0.049    5.172  3.633  0.027 
 H5 #21     N7 #12      2.681    0.444    0.819   -0.375   -6.265  3.563  0.030 
 H5 #21     N8 #13      2.464    0.999    1.588   -0.589   -9.748  3.489  0.031 
 H6 #22     C2 #2       3.422   -0.007    0.089   -0.096   -1.614  3.793  0.025 
 H6 #22     C3 #3       3.880   -0.024    0.018   -0.042    1.686  3.793  0.025 
 H6 #22     C4 #4       3.427   -0.008    0.087   -0.095    1.074  3.793  0.025 
 H6 #22     N2 #10      2.716    0.506    0.893   -0.387   12.248  3.667  0.028 
 H6 #22     O4 #15      2.460    0.747    1.272   -0.525  -10.318  3.368  0.034 
 H6 #22     H5 #21      2.443    0.076    0.229   -0.153    2.248  2.970  0.022 
 H7 #23     C3 #3       2.626    0.330    0.666   -0.336    4.951  3.403  0.031 
 H7 #23     C5 #5       3.306   -0.030    0.045   -0.076   -4.453  3.403  0.031 
 H7 #23     C9 #7       2.536    0.364    0.724   -0.360   14.987  3.299  0.033 
 H7 #23     N1 #11      2.538    0.407    0.792   -0.385   46.552  3.321  0.034 
 H7 #23     O1 #17      1.877    0.278    0.513   -0.235  -35.844  2.494  0.019 
 H7 #23     C10 #18     2.563    0.282    0.607   -0.325    3.101  3.276  0.033 
 H101 #24   C20 #8      2.630    0.663    1.106   -0.443    0.000  3.633  0.027 
 H101 #24   O21 #9      2.602    0.248    0.573   -0.325    0.000  3.280  0.036 
 H101 #24   N7 #12      3.838   -0.025    0.011   -0.037    0.000  3.563  0.030 
 H101 #24   N8 #13      3.350   -0.029    0.052   -0.081    0.000  3.489  0.031 
 H102 #25   C4 #4       3.963   -0.023    0.014   -0.037    0.000  3.793  0.025 
 H102 #25   C20 #8      3.420   -0.023    0.059   -0.081    0.000  3.633  0.027 
 H102 #25   N7 #12      2.610    0.623    1.068   -0.445    0.000  3.563  0.030 
 H102 #25   N8 #13      2.749    0.239    0.531   -0.293    0.000  3.489  0.031 
 H102 #25   O1 #17      3.603   -0.030    0.014   -0.044    0.000  3.368  0.034 
 H102 #25   H7 #23      2.304    0.069    0.217   -0.147    0.000  2.792  0.021 
 H103 #26   C20 #8      3.108    0.035    0.187   -0.152    0.000  3.633  0.027 
 H103 #26   O21 #9      3.159   -0.034    0.058   -0.093    0.000  3.280  0.036 
 H103 #26   N7 #12      3.103    0.017    0.164   -0.146    0.000  3.563  0.030 
 H103 #26   N8 #13      2.966    0.048    0.227   -0.179    0.000  3.489  0.031 
 H103 #26   H7 #23      2.552   -0.011    0.065   -0.076    0.000  2.792  0.021 
 H221 #27   C9 #7       2.908    0.162    0.395   -0.233    0.000  3.633  0.027 
 H221 #27   O21 #9      3.058   -0.027    0.087   -0.114    0.000  3.280  0.036 
 H221 #27   N8 #13      2.796    0.179    0.442   -0.262    0.000  3.489  0.031 
 H222 #28   C9 #7       2.779    0.327    0.639   -0.312    0.000  3.633  0.027 
 H222 #28   O21 #9      3.147   -0.034    0.061   -0.095    0.000  3.280  0.036 
 H222 #28   N8 #13      2.952    0.056    0.241   -0.185    0.000  3.489  0.031 
 H223 #29   C9 #7       3.485   -0.025    0.047   -0.072    0.000  3.633  0.027 
 H223 #29   O21 #9      2.552    0.336    0.705   -0.368    0.000  3.280  0.036 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


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

 New Subject Molecule:
                                                                       9832115521

 
 
 New Structure Name/Conformational Index: CUNVEM

 RING  1 HAS   1 SUBRINGS
  SUBRING           1 IS A 3-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>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 CL1 #1       12    S1 #2        15    O2 #3         6    O1 #4         7
 N1 #5        42    C1 #6        22    C2 #7        22    C3 #8        22
 C4 #9         4    C5 #10        3    C6 #11        1    C7 #12        1
 C8 #13        1    C9 #14        1    C10 #15       1    H61 #16       5
 H62 #17       5    H63 #18       5    H81 #19       5    H82 #20       5
 H83 #21       5    H91 #22       5    H92 #23       5    H93 #24       5
 H101 #25      5    H102 #26      5    H103 #27      5    H31 #28       5
 H32 #29       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 CL1 #1      CL     S1 #2       S      O2 #3       OC=O   O1 #4       O=CO
 N1 #5       NSP    C1 #6       CR3R   C2 #7       CR3R   C3 #8       CR3R
 C4 #9       CSP    C5 #10      COO    C6 #11      CR     C7 #12      CR  
 C8 #13      CR     C9 #14      CR     C10 #15     CR     H61 #16     HC  
 H62 #17     HC     H63 #18     HC     H81 #19     HC     H82 #20     HC  
 H83 #21     HC     H91 #22     HC     H92 #23     HC     H93 #24     HC  
 H101 #25    HC     H102 #26    HC     H103 #27    HC     H31 #28     HC  
 H32 #29     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 CL1 #1    -0.227    S1 #2     -0.371    O2 #3     -0.430    O1 #4     -0.570
 N1 #5     -0.557    C1 #6      0.227    C2 #7      0.246    C3 #8     -0.200
 C4 #9      0.452    C5 #10     0.720    C6 #11     0.280    C7 #12     0.230
 C8 #13     0.000    C9 #14     0.000    C10 #15    0.000    H61 #16    0.000
 H62 #17    0.000    H63 #18    0.000    H81 #19    0.000    H82 #20    0.000
 H83 #21    0.000    H91 #22    0.000    H92 #23    0.000    H93 #24    0.000
 H101 #25   0.000    H102 #26   0.000    H103 #27   0.000    H31 #28    0.100
 H32 #29    0.100
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 CL1 #1     0.000    S1 #2      0.000    O2 #3      0.000    O1 #4      0.000
 N1 #5      0.000    C1 #6      0.000    C2 #7      0.000    C3 #8      0.000
 C4 #9      0.000    C5 #10     0.000    C6 #11     0.000    C7 #12     0.000
 C8 #13     0.000    C9 #14     0.000    C10 #15    0.000    H61 #16    0.000
 H62 #17    0.000    H63 #18    0.000    H81 #19    0.000    H82 #20    0.000
 H83 #21    0.000    H91 #22    0.000    H92 #23    0.000    H93 #24    0.000
 H101 #25   0.000    H102 #26   0.000    H103 #27   0.000    H31 #28    0.000
 H32 #29    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     34.52853
 
 Bond Stretching          3.10096
 Angle Bending            5.93145
 Out-of-Plane Bending     0.00146
 Stretch-Bend            -0.47640
 Bond Torsion
     Rotatable Bonds      5.33689
     Ring Bonds           4.84084
     Total Torsion       10.17773
 Nonbonded
     vdW Repulsion       48.73186
     vdW Attraction     -32.04831
     Net vdW             16.68355
 Electrostatic           -0.89023
 
     RMS gradient =  1.78E-02 Kcal/A
 OPTIMOL>  # anal
 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
 ----------------------------------------------------------------------------------------
 CL1 #1     C1 #6         12   22     0      1.795    1.750    0.045     0.408     3.056
 S1 #2      C2 #7         15   22     0      1.777    1.727    0.050     0.612     3.802
 S1 #2      C7 #12        15    1     0      1.844    1.805    0.039     0.289     2.893
 O2 #3      C5 #10         6    3     0      1.360    1.355    0.005     0.010     5.801
 O2 #3      C6 #11         6    1     0      1.428    1.418    0.010     0.038     5.047
 O1 #4      C5 #10         7    3     0      1.223    1.222    0.001     0.000    12.950
 N1 #5      C4 #9         42    4     0      1.160    1.160    0.000     0.000    16.582
 C1 #6      C2 #7         22   22     0      1.537    1.499    0.038     0.374     3.969
 C1 #6      C3 #8         22   22     0      1.513    1.499    0.014     0.056     3.969
 C1 #6      C5 #10        22    3     0      1.493    1.465    0.028     0.252     4.593
 C2 #7      C3 #8         22   22     0      1.524    1.499    0.025     0.170     3.969
 C2 #7      C4 #9         22    4     0      1.450    1.426    0.024     0.212     5.400
 C3 #8      H31 #28       22    5     0      1.085    1.082    0.003     0.003     5.191
 C3 #8      H32 #29       22    5     0      1.086    1.082    0.004     0.007     5.191
 C6 #11     H61 #16        1    5     0      1.093    1.093    0.000     0.000     4.766
 C6 #11     H62 #17        1    5     0      1.094    1.093    0.001     0.001     4.766
 C6 #11     H63 #18        1    5     0      1.095    1.093    0.002     0.001     4.766
 C7 #12     C8 #13         1    1     0      1.534    1.508    0.026     0.196     4.258
 C7 #12     C9 #14         1    1     0      1.531    1.508    0.023     0.161     4.258
 C7 #12     C10 #15        1    1     0      1.539    1.508    0.031     0.282     4.258
 C8 #13     H81 #19        1    5     0      1.096    1.093    0.003     0.004     4.766
 C8 #13     H82 #20        1    5     0      1.097    1.093    0.004     0.005     4.766
 C8 #13     H83 #21        1    5     0      1.093    1.093    0.000     0.000     4.766
 C9 #14     H91 #22        1    5     0      1.094    1.093    0.001     0.001     4.766
 C9 #14     H92 #23        1    5     0      1.093    1.093    0.000     0.000     4.766
 C9 #14     H93 #24        1    5     0      1.097    1.093    0.004     0.005     4.766
 C10 #15    H101 #25       1    5     0      1.097    1.093    0.004     0.005     4.766
 C10 #15    H102 #26       1    5     0      1.097    1.093    0.004     0.005     4.766
 C10 #15    H103 #27       1    5     0      1.097    1.093    0.004     0.005     4.766

      TOTAL BOND STRAIN ENERGY =     3.1010


 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   S1 #2      C7    22   15    1    0     107.065     99.768      7.297      1.405      1.268
 C5   O2 #3      C6     3    6    1    0     113.867    108.055      5.812      0.656      0.923
 CL1  C1 #6      C2    12   22   22    0     120.462    117.971      2.491      0.124      0.925
 CL1  C1 #6      C3    12   22   22    0     113.974    117.971     -3.997      0.333      0.925
 CL1  C1 #6      C5    12   22    3    0     114.233    118.047     -3.814      0.304      0.930
 C2   C1 #6      C3    22   22   22    3      59.955     60.000     -0.045      0.000      0.171
 C2   C1 #6      C5    22   22    3    0     118.664    119.252     -0.588      0.007      0.861
 C3   C1 #6      C5    22   22    3    0     118.691    119.252     -0.561      0.006      0.861
 S1   C2 #7      C1    15   22   22    0     121.569    120.404      1.165      0.027      0.918
 S1   C2 #7      C3    15   22   22    0     114.743    120.404     -5.661      0.670      0.918
 S1   C2 #7      C4    15   22    4    0     116.269    120.455     -4.186      0.368      0.931
 C1   C2 #7      C3    22   22   22    3      59.262     60.000     -0.738      0.002      0.171
 C1   C2 #7      C4    22   22    4    0     117.435    118.890     -1.455      0.041      0.877
 C3   C2 #7      C4    22   22    4    0     114.332    118.890     -4.558      0.412      0.877
 C1   C3 #8      C2    22   22   22    3      60.783     60.000      0.783      0.002      0.171
 C1   C3 #8      H31   22   22    5    0     118.425    117.875      0.550      0.004      0.583
 C1   C3 #8      H32   22   22    5    0     117.922    117.875      0.047      0.000      0.583
 C2   C3 #8      H31   22   22    5    0     119.258    117.875      1.383      0.024      0.583
 C2   C3 #8      H32   22   22    5    0     119.091    117.875      1.216      0.019      0.583
 H31  C3 #8      H32    5   22    5    0     112.379    114.938     -2.559      0.035      0.242
 N1   C4 #9      C2    42    4   22    0     178.132    180.000     -1.868      0.036      0.472
 O2   C5 #10     O1     6    3    7    0     126.111    124.425      1.686      0.071      1.155
 O2   C5 #10     C1     6    3   22    0     111.589    110.826      0.763      0.016      1.276
 O1   C5 #10     C1     7    3   22    0     122.299    121.851      0.448      0.005      1.093
 O2   C6 #11     H61    6    1    5    0     108.032    108.577     -0.545      0.005      0.781
 O2   C6 #11     H62    6    1    5    0     110.475    108.577      1.898      0.061      0.781
 O2   C6 #11     H63    6    1    5    0     110.480    108.577      1.903      0.061      0.781
 H61  C6 #11     H62    5    1    5    0     108.493    108.836     -0.343      0.001      0.516
 H61  C6 #11     H63    5    1    5    0     108.466    108.836     -0.370      0.002      0.516
 H62  C6 #11     H63    5    1    5    0     110.807    108.836      1.971      0.043      0.516
 S1   C7 #12     C8    15    1    1    0     109.668    107.397      2.271      0.083      0.743
 S1   C7 #12     C9    15    1    1    0     113.330    107.397      5.933      0.550      0.743
 S1   C7 #12     C10   15    1    1    0     105.918    107.397     -1.479      0.036      0.743
 C8   C7 #12     C9     1    1    1    0     110.428    109.608      0.820      0.012      0.851
 C8   C7 #12     C10    1    1    1    0     108.646    109.608     -0.962      0.017      0.851
 C9   C7 #12     C10    1    1    1    0     108.657    109.608     -0.951      0.017      0.851
 C7   C8 #13     H81    1    1    5    0     111.842    110.549      1.293      0.023      0.636
 C7   C8 #13     H82    1    1    5    0     110.592    110.549      0.043      0.000      0.636
 C7   C8 #13     H83    1    1    5    0     112.330    110.549      1.781      0.044      0.636
 H81  C8 #13     H82    5    1    5    0     107.036    108.836     -1.800      0.037      0.516
 H81  C8 #13     H83    5    1    5    0     108.090    108.836     -0.746      0.006      0.516
 H82  C8 #13     H83    5    1    5    0     106.669    108.836     -2.167      0.054      0.516
 C7   C9 #14     H91    1    1    5    0     111.908    110.549      1.359      0.026      0.636
 C7   C9 #14     H92    1    1    5    0     112.256    110.549      1.707      0.040      0.636
 C7   C9 #14     H93    1    1    5    0     110.506    110.549     -0.043      0.000      0.636
 H91  C9 #14     H92    5    1    5    0     108.669    108.836     -0.167      0.000      0.516
 H91  C9 #14     H93    5    1    5    0     106.808    108.836     -2.028      0.047      0.516
 H92  C9 #14     H93    5    1    5    0     106.398    108.836     -2.438      0.068      0.516
 C7   C10 #15    H101   1    1    5    0     111.722    110.549      1.173      0.019      0.636
 C7   C10 #15    H102   1    1    5    0     110.779    110.549      0.230      0.001      0.636
 C7   C10 #15    H103   1    1    5    0     111.957    110.549      1.408      0.027      0.636
 H101 C10 #15    H102   5    1    5    0     107.056    108.836     -1.780      0.036      0.516
 H101 C10 #15    H103   5    1    5    0     108.119    108.836     -0.717      0.006      0.516
 H102 C10 #15    H103   5    1    5    0     106.959    108.836     -1.877      0.040      0.516

     TOTAL ANGLE STRAIN ENERGY =     5.9314


 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   S1 #2      C7    22   15    1    0     107.065      7.297      0.050      0.273      0.300
 C7   S1 #2      C2     1   15   22    0     107.065      7.297      0.039      0.213      0.300
 C5   O2 #3      C6     3    6    1    0     113.867      5.812      0.005      0.018      0.252
 C6   O2 #3      C5     1    6    3    0     113.867      5.812      0.010     -0.023     -0.153
 CL1  C1 #6      C2    12   22   22    0     120.462      2.491      0.045      0.141      0.500
 C2   C1 #6      CL1   22   22   12    0     120.462      2.491      0.038      0.071      0.300
 CL1  C1 #6      C3    12   22   22    0     113.974     -3.997      0.045     -0.226      0.500
 C3   C1 #6      CL1   22   22   12    0     113.974     -3.997      0.014     -0.043      0.300
 CL1  C1 #6      C5    12   22    3    0     114.233     -3.814      0.045     -0.216      0.500
 C5   C1 #6      CL1    3   22   12    0     114.233     -3.814      0.028     -0.082      0.300
 C2   C1 #6      C5    22   22    3    0     118.664     -0.588      0.038     -0.017      0.300
 C5   C1 #6      C2     3   22   22    0     118.664     -0.588      0.028     -0.013      0.300
 C3   C1 #6      C5    22   22    3    0     118.691     -0.561      0.014     -0.006      0.300
 C5   C1 #6      C3     3   22   22    0     118.691     -0.561      0.028     -0.012      0.300
 S1   C2 #7      C1    15   22   22    0     121.569      1.165      0.050      0.073      0.500
 C1   C2 #7      S1    22   22   15    0     121.569      1.165      0.038      0.033      0.300
 S1   C2 #7      C3    15   22   22    0     114.743     -5.661      0.050     -0.353      0.500
 C3   C2 #7      S1    22   22   15    0     114.743     -5.661      0.025     -0.107      0.300
 S1   C2 #7      C4    15   22    4    0     116.269     -4.186      0.050     -0.261      0.500
 C4   C2 #7      S1     4   22   15    0     116.269     -4.186      0.024     -0.075      0.300
 C1   C2 #7      C4    22   22    4    0     117.435     -1.455      0.038     -0.041      0.300
 C4   C2 #7      C1     4   22   22    0     117.435     -1.455      0.024     -0.026      0.300
 C3   C2 #7      C4    22   22    4    0     114.332     -4.558      0.025     -0.086      0.300
 C4   C2 #7      C3     4   22   22    0     114.332     -4.558      0.024     -0.082      0.300
 C1   C3 #8      H31   22   22    5    0     118.425      0.550      0.014      0.002      0.108
 H31  C3 #8      C1     5   22   22    0     118.425      0.550      0.003      0.001      0.181
 C1   C3 #8      H32   22   22    5    0     117.922      0.047      0.014      0.000      0.108
 H32  C3 #8      C1     5   22   22    0     117.922      0.047      0.004      0.000      0.181
 C2   C3 #8      H31   22   22    5    0     119.258      1.383      0.025      0.009      0.108
 H31  C3 #8      C2     5   22   22    0     119.258      1.383      0.003      0.002      0.181
 C2   C3 #8      H32   22   22    5    0     119.091      1.216      0.025      0.008      0.108
 H32  C3 #8      C2     5   22   22    0     119.091      1.216      0.004      0.002      0.181
 H31  C3 #8      H32    5   22    5    0     112.379     -2.559      0.003     -0.005      0.254
 H32  C3 #8      H31    5   22    5    0     112.379     -2.559      0.004     -0.007      0.254
 O2   C5 #10     O1     6    3    7    0     126.111      1.686      0.005      0.010      0.494
 O1   C5 #10     O2     7    3    6    0     126.111      1.686      0.001      0.002      0.578
 O2   C5 #10     C1     6    3   22    0     111.589      0.763      0.005      0.003      0.300
 C1   C5 #10     O2    22    3    6    0     111.589      0.763      0.028      0.016      0.300
 O1   C5 #10     C1     7    3   22    0     122.299      0.448      0.001      0.000      0.300
 C1   C5 #10     O1    22    3    7    0     122.299      0.448      0.028      0.010      0.300
 O2   C6 #11     H61    6    1    5    0     108.032     -0.545      0.010     -0.006      0.436
 H61  C6 #11     O2     5    1    6    0     108.032     -0.545      0.000      0.000      0.013
 O2   C6 #11     H62    6    1    5    0     110.475      1.898      0.010      0.021      0.436
 H62  C6 #11     O2     5    1    6    0     110.475      1.898      0.001      0.000      0.013
 O2   C6 #11     H63    6    1    5    0     110.480      1.903      0.010      0.021      0.436
 H63  C6 #11     O2     5    1    6    0     110.480      1.903      0.002      0.000      0.013
 H61  C6 #11     H62    5    1    5    0     108.493     -0.343      0.000      0.000      0.115
 H62  C6 #11     H61    5    1    5    0     108.493     -0.343      0.001      0.000      0.115
 H61  C6 #11     H63    5    1    5    0     108.466     -0.370      0.000      0.000      0.115
 H63  C6 #11     H61    5    1    5    0     108.466     -0.370      0.002      0.000      0.115
 H62  C6 #11     H63    5    1    5    0     110.807      1.971      0.001      0.001      0.115
 H63  C6 #11     H62    5    1    5    0     110.807      1.971      0.002      0.001      0.115
 S1   C7 #12     C8    15    1    1    0     109.668      2.271      0.039      0.048      0.217
 C8   C7 #12     S1     1    1   15    0     109.668      2.271      0.026      0.021      0.139
 S1   C7 #12     C9    15    1    1    0     113.330      5.933      0.039      0.125      0.217
 C9   C7 #12     S1     1    1   15    0     113.330      5.933      0.023      0.049      0.139
 S1   C7 #12     C10   15    1    1    0     105.918     -1.479      0.039     -0.031      0.217
 C10  C7 #12     S1     1    1   15    0     105.918     -1.479      0.031     -0.016      0.139
 C8   C7 #12     C9     1    1    1    0     110.428      0.820      0.026      0.011      0.206
 C9   C7 #12     C8     1    1    1    0     110.428      0.820      0.023      0.010      0.206
 C8   C7 #12     C10    1    1    1    0     108.646     -0.962      0.026     -0.013      0.206
 C10  C7 #12     C8     1    1    1    0     108.646     -0.962      0.031     -0.016      0.206
 C9   C7 #12     C10    1    1    1    0     108.657     -0.951      0.023     -0.012      0.206
 C10  C7 #12     C9     1    1    1    0     108.657     -0.951      0.031     -0.015      0.206
 C7   C8 #13     H81    1    1    5    0     111.842      1.293      0.026      0.019      0.227
 H81  C8 #13     C7     5    1    1    0     111.842      1.293      0.003      0.001      0.070
 C7   C8 #13     H82    1    1    5    0     110.592      0.043      0.026      0.001      0.227
 H82  C8 #13     C7     5    1    1    0     110.592      0.043      0.004      0.000      0.070
 C7   C8 #13     H83    1    1    5    0     112.330      1.781      0.026      0.026      0.227
 H83  C8 #13     C7     5    1    1    0     112.330      1.781      0.000      0.000      0.070
 H81  C8 #13     H82    5    1    5    0     107.036     -1.800      0.003     -0.002      0.115
 H82  C8 #13     H81    5    1    5    0     107.036     -1.800      0.004     -0.002      0.115
 H81  C8 #13     H83    5    1    5    0     108.090     -0.746      0.003     -0.001      0.115
 H83  C8 #13     H81    5    1    5    0     108.090     -0.746      0.000      0.000      0.115
 H82  C8 #13     H83    5    1    5    0     106.669     -2.167      0.004     -0.002      0.115
 H83  C8 #13     H82    5    1    5    0     106.669     -2.167      0.000      0.000      0.115
 C7   C9 #14     H91    1    1    5    0     111.908      1.359      0.023      0.018      0.227
 H91  C9 #14     C7     5    1    1    0     111.908      1.359      0.001      0.000      0.070
 C7   C9 #14     H92    1    1    5    0     112.256      1.707      0.023      0.023      0.227
 H92  C9 #14     C7     5    1    1    0     112.256      1.707      0.000      0.000      0.070
 C7   C9 #14     H93    1    1    5    0     110.506     -0.043      0.023     -0.001      0.227
 H93  C9 #14     C7     5    1    1    0     110.506     -0.043      0.004      0.000      0.070
 H91  C9 #14     H92    5    1    5    0     108.669     -0.167      0.001      0.000      0.115
 H92  C9 #14     H91    5    1    5    0     108.669     -0.167      0.000      0.000      0.115
 H91  C9 #14     H93    5    1    5    0     106.808     -2.028      0.001     -0.001      0.115
 H93  C9 #14     H91    5    1    5    0     106.808     -2.028      0.004     -0.002      0.115
 H92  C9 #14     H93    5    1    5    0     106.398     -2.438      0.000      0.000      0.115
 H93  C9 #14     H92    5    1    5    0     106.398     -2.438      0.004     -0.003      0.115
 C7   C10 #15    H101   1    1    5    0     111.722      1.173      0.031      0.021      0.227
 H101 C10 #15    C7     5    1    1    0     111.722      1.173      0.004      0.001      0.070
 C7   C10 #15    H102   1    1    5    0     110.779      0.230      0.031      0.004      0.227
 H102 C10 #15    C7     5    1    1    0     110.779      0.230      0.004      0.000      0.070
 C7   C10 #15    H103   1    1    5    0     111.957      1.408      0.031      0.025      0.227
 H103 C10 #15    C7     5    1    1    0     111.957      1.408      0.004      0.001      0.070
 H101 C10 #15    H102   5    1    5    0     107.056     -1.780      0.004     -0.002      0.115
 H102 C10 #15    H101   5    1    5    0     107.056     -1.780      0.004     -0.002      0.115
 H101 C10 #15    H103   5    1    5    0     108.119     -0.717      0.004     -0.001      0.115
 H103 C10 #15    H101   5    1    5    0     108.119     -0.717      0.004     -0.001      0.115
 H102 C10 #15    H103   5    1    5    0     106.959     -1.877      0.004     -0.002      0.115
 H103 C10 #15    H102   5    1    5    0     106.959     -1.877      0.004     -0.002      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.4764


 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
 --------------------------------------------------------------------------------
 O2   C5   O1   C1 #6          6  3  7 22        -0.439       0.001      0.130
 O2   C5   C1   O1 #4          6  3 22  7         0.381       0.000      0.130
 O1   C5   C1   O2 #3          7  3 22  6        -0.419       0.001      0.130

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0015


 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
 ------------------------------------------------------------------------------------------------------
 CL1  C1 #6      C2 #7      S1       12  22  22  15     0      -0.103     0.236   0.000   0.000   0.236
 CL1  C1 #6      C2 #7      C3       12  22  22  22     0     101.793     0.186   0.000   0.000   0.236
 CL1  C1 #6      C2 #7      C4       12  22  22   4     0    -154.826     0.088   0.000   0.000   0.236
 CL1  C1 #6      C3 #8      C2       12  22  22  22     0    -112.566     0.227   0.000   0.000   0.236
 CL1  C1 #6      C3 #8      H31      12  22  22   5     0      -3.052     0.234   0.000   0.000   0.236
 CL1  C1 #6      C3 #8      H32      12  22  22   5     0     137.918     0.188   0.000   0.000   0.236
 CL1  C1 #6      C5 #10     O2       12  22   3   6     0      78.966     0.000   0.000   0.000   0.000
 CL1  C1 #6      C5 #10     O1       12  22   3   7     0    -101.485     0.697   0.000   0.400   0.400
 S1   C2 #7      C1 #6      C3       15  22  22  22     0    -101.897     0.187   0.000   0.000   0.236
 S1   C2 #7      C1 #6      C5       15  22  22   3     0     149.689     0.120   0.000   0.000   0.236
 S1   C2 #7      C3 #8      C1       15  22  22  22     0     113.366     0.229   0.000   0.000   0.236
 S1   C2 #7      C3 #8      H31      15  22  22   5     0       5.196     0.232   0.000   0.000   0.236
 S1   C2 #7      C3 #8      H32      15  22  22   5     0    -139.007     0.182   0.000   0.000   0.236
 S1   C7 #12     C8 #13     H81      15   1   1   5     0     -54.528     0.483   1.142  -0.644   0.367
 S1   C7 #12     C8 #13     H82      15   1   1   5     0    -173.723     0.006   1.142  -0.644   0.367
 S1   C7 #12     C8 #13     H83      15   1   1   5     0      67.226     0.258   1.142  -0.644   0.367
 S1   C7 #12     C9 #14     H91      15   1   1   5     0      56.639     0.439   1.142  -0.644   0.367
 S1   C7 #12     C9 #14     H92      15   1   1   5     0     -65.867     0.277   1.142  -0.644   0.367
 S1   C7 #12     C9 #14     H93      15   1   1   5     0     175.531     0.003   1.142  -0.644   0.367
 S1   C7 #12     C10 #15    H101     15   1   1   5     0     -61.935     0.339   1.142  -0.644   0.367
 S1   C7 #12     C10 #15    H102     15   1   1   5     0     178.800     0.000   1.142  -0.644   0.367
 S1   C7 #12     C10 #15    H103     15   1   1   5     0      59.502     0.383   1.142  -0.644   0.367
 O2   C5 #10     C1 #6      C2        6   3  22  22     0     -72.637     0.000   0.000   0.000   0.000
 O2   C5 #10     C1 #6      C3        6   3  22  22     0    -142.071     0.000   0.000   0.000   0.000
 O1   C5 #10     O2 #3      C6        7   3   6   1     0      -0.681    -0.252   0.682   7.184  -0.935
 O1   C5 #10     C1 #6      C2        7   3  22  22     0     106.912     0.721   0.000   0.400   0.400
 O1   C5 #10     C1 #6      C3        7   3  22  22     0      37.479     0.272   0.000   0.400   0.400
 C1   C2 #7      S1 #2      C7       22  22  15   1     0     -93.448     0.198   0.000   0.000   0.336
 C1   C2 #7      C3 #8      H31      22  22  22   5     0    -108.170     0.214   0.000   0.000   0.236
 C1   C2 #7      C3 #8      H32      22  22  22   5     0     107.627     0.212   0.000   0.000   0.236
 C1   C3 #8      C2 #7      C4       22  22  22   4     0    -108.627     0.216   0.000   0.000   0.236
 C1   C5 #10     O2 #3      C6       22   3   6   1     0     178.847     0.002   0.000   5.500   0.000
 C2   S1 #2      C7 #12     C8       22  15   1   1     0     -86.575     0.164   0.000   0.000   0.400
 C2   S1 #2      C7 #12     C9       22  15   1   1     0      37.329     0.125   0.000   0.000   0.400
 C2   S1 #2      C7 #12     C10      22  15   1   1     0     156.360     0.135   0.000   0.000   0.400
 C2   C1 #6      C3 #8      H31      22  22  22   5     0     109.514     0.219   0.000   0.000   0.236
 C2   C1 #6      C3 #8      H32      22  22  22   5     0    -109.516     0.219   0.000   0.000   0.236
 C2   C3 #8      C1 #6      C5       22  22  22   3     0     108.370     0.215   0.000   0.000   0.236
 C3   C1 #6      C2 #7      C4       22  22  22   4     0     103.380     0.194   0.000   0.000   0.236
 C3   C2 #7      S1 #2      C7       22  22  15   1     0    -161.278     0.074   0.000   0.000   0.336
 C3   C2 #7      C1 #6      C5       22  22  22   3     0    -108.414     0.215   0.000   0.000   0.236
 C4   C2 #7      S1 #2      C7        4  22  15   1     0      61.552     0.001   0.000   0.000   0.336
 C4   C2 #7      C1 #6      C5        4  22  22   3     0      -5.034     0.232   0.000   0.000   0.236
 C4   C2 #7      C3 #8      H31       4  22  22   5     0     143.203     0.159   0.000   0.000   0.236
 C4   C2 #7      C3 #8      H32       4  22  22   5     0      -1.000     0.236   0.000   0.000   0.236
 C5   O2 #3      C6 #11     H61       3   6   1   5     0    -179.608     0.000   0.572   0.000  -0.304
 C5   O2 #3      C6 #11     H62       3   6   1   5     0      61.862     0.420   0.572   0.000  -0.304
 C5   O2 #3      C6 #11     H63       3   6   1   5     0     -61.109     0.424   0.572   0.000  -0.304
 C5   C1 #6      C3 #8      H31       3  22  22   5     0    -142.116     0.165   0.000   0.000   0.236
 C5   C1 #6      C3 #8      H32       3  22  22   5     0      -1.146     0.236   0.000   0.000   0.236
 C8   C7 #12     C9 #14     H91       1   1   1   5     0    -179.874     0.000   0.639  -0.630   0.264
 C8   C7 #12     C9 #14     H92       1   1   1   5     0      57.621     0.042   0.639  -0.630   0.264
 C8   C7 #12     C9 #14     H93       1   1   1   5     0     -60.981    -0.007   0.639  -0.630   0.264
 C8   C7 #12     C10 #15    H101      1   1   1   5     0    -179.685     0.000   0.639  -0.630   0.264
 C8   C7 #12     C10 #15    H102      1   1   1   5     0      61.050    -0.008   0.639  -0.630   0.264
 C8   C7 #12     C10 #15    H103      1   1   1   5     0     -58.248     0.033   0.639  -0.630   0.264
 C9   C7 #12     C8 #13     H81       1   1   1   5     0     179.888     0.000   0.639  -0.630   0.264
 C9   C7 #12     C8 #13     H82       1   1   1   5     0      60.693    -0.003   0.639  -0.630   0.264
 C9   C7 #12     C8 #13     H83       1   1   1   5     0     -58.358     0.031   0.639  -0.630   0.264
 C9   C7 #12     C10 #15    H101      1   1   1   5     0      60.135     0.005   0.639  -0.630   0.264
 C9   C7 #12     C10 #15    H102      1   1   1   5     0     -59.131     0.019   0.639  -0.630   0.264
 C9   C7 #12     C10 #15    H103      1   1   1   5     0    -178.428     0.000   0.639  -0.630   0.264
 C10  C7 #12     C8 #13     H81       1   1   1   5     0      60.812    -0.005   0.639  -0.630   0.264
 C10  C7 #12     C8 #13     H82       1   1   1   5     0     -58.382     0.031   0.639  -0.630   0.264
 C10  C7 #12     C8 #13     H83       1   1   1   5     0    -177.433     0.000   0.639  -0.630   0.264
 C10  C7 #12     C9 #14     H91       1   1   1   5     0     -60.805    -0.005   0.639  -0.630   0.264
 C10  C7 #12     C9 #14     H92       1   1   1   5     0     176.690     0.000   0.639  -0.630   0.264
 C10  C7 #12     C9 #14     H93       1   1   1   5     0      58.087     0.035   0.639  -0.630   0.264

   TOTAL TORSION STRAIN ENERGY =    10.1777


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

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    21.130    16.684    48.732   -32.048    -0.890     5.337

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 S1 #2      CL1 #1      3.377    1.708    4.040   -2.332    6.129  4.240  0.266 
 O2 #3      CL1 #1      3.308    0.167    0.894   -0.727    7.249  3.866  0.132 
 O2 #3      S1 #2       4.499   -0.088    0.030   -0.118   11.647  4.057  0.117 
 O1 #4      CL1 #1      3.569   -0.090    0.328   -0.418    8.917  3.845  0.128 
 N1 #5      S1 #2       3.766   -0.046    0.453   -0.499   13.488  4.162  0.130 
 N1 #5      O2 #3       3.640   -0.069    0.101   -0.170   21.558  3.742  0.071 
 N1 #5      O1 #4       4.116   -0.053    0.019   -0.072   25.309  3.717  0.070 
 C1 #6      N1 #5       3.573   -0.028    0.235   -0.263   -8.705  3.938  0.070 
 C2 #7      O2 #3       3.140    0.214    0.677   -0.463   -8.260  3.799  0.067 
 C2 #7      O1 #4       3.466   -0.037    0.192   -0.230   -9.933  3.776  0.066 
 C3 #8      O2 #3       3.662   -0.064    0.107   -0.171    5.770  3.799  0.067 
 C3 #8      O1 #4       2.985    0.477    1.081   -0.604    9.356  3.776  0.066 
 C3 #8      N1 #5       3.516   -0.006    0.285   -0.292    7.781  3.938  0.070 
 C4 #9      CL1 #1      4.166   -0.136    0.119   -0.255   -6.071  4.122  0.137 
 C4 #9      O2 #3       3.189    0.264    0.741   -0.477  -19.930  3.909  0.064 
 C4 #9      O1 #4       3.635   -0.047    0.145   -0.192  -23.222  3.889  0.062 
 C5 #10     S1 #2       4.191   -0.130    0.132   -0.262  -15.686  4.198  0.129 
 C5 #10     N1 #5       3.575   -0.028    0.234   -0.262  -36.745  3.938  0.070 
 C5 #10     C4 #9       2.923    1.798    2.946   -1.147   27.266  4.073  0.067 
 C6 #11     CL1 #1      4.579   -0.090    0.025   -0.115   -4.566  4.017  0.136 
 C6 #11     O1 #4       2.678    1.870    3.038   -1.168  -14.573  3.747  0.067 
 C6 #11     N1 #5       4.328   -0.053    0.019   -0.072  -11.832  3.914  0.070 
 C6 #11     C1 #6       3.667   -0.046    0.179   -0.224    4.264  3.961  0.068 
 C6 #11     C2 #7       4.441   -0.049    0.015   -0.064    5.093  3.961  0.068 
 C6 #11     C4 #9       4.201   -0.064    0.042   -0.106    9.888  4.053  0.067 
 C7 #12     CL1 #1      4.160   -0.130    0.086   -0.216   -4.123  4.017  0.136 
 C7 #12     N1 #5       4.105   -0.064    0.038   -0.102  -10.241  3.914  0.070 
 C7 #12     C1 #6       3.853   -0.066    0.096   -0.162    3.336  3.961  0.068 
 C7 #12     C3 #8       4.287   -0.056    0.024   -0.081   -2.642  3.961  0.068 
 C7 #12     C4 #9       3.372    0.183    0.624   -0.442    7.567  4.053  0.067 
 C8 #13     N1 #5       3.805   -0.068    0.100   -0.168    0.000  3.914  0.070 
 C8 #13     C2 #7       3.603   -0.030    0.222   -0.251    0.000  3.961  0.068 
 C8 #13     C4 #9       3.467    0.084    0.453   -0.369    0.000  4.053  0.067 
 C9 #14     CL1 #1      3.766   -0.108    0.306   -0.414    0.000  4.017  0.136 
 C9 #14     O2 #3       3.580   -0.060    0.131   -0.191    0.000  3.771  0.068 
 C9 #14     N1 #5       4.194   -0.060    0.029   -0.089    0.000  3.914  0.070 
 C9 #14     C1 #6       3.570   -0.019    0.248   -0.267    0.000  3.961  0.068 
 C9 #14     C2 #7       3.146    0.457    1.061   -0.605    0.000  3.961  0.068 
 C9 #14     C3 #8       4.503   -0.046    0.013   -0.058    0.000  3.961  0.068 
 C9 #14     C4 #9       3.531    0.038    0.366   -0.328    0.000  4.053  0.067 
 C9 #14     C5 #10      4.168   -0.062    0.035   -0.097    0.000  3.961  0.068 
 C10 #15    CL1 #1      4.769   -0.074    0.014   -0.088    0.000  4.017  0.136 
 C10 #15    C2 #7       4.177   -0.062    0.034   -0.096    0.000  3.961  0.068 
 H61 #16    C5 #10      3.253   -0.004    0.109   -0.113    0.000  3.633  0.027 
 H62 #17    O1 #4       2.677    0.149    0.420   -0.271    0.000  3.280  0.036 
 H62 #17    C5 #10      2.640    0.634    1.066   -0.432    0.000  3.633  0.027 
 H63 #18    O1 #4       2.675    0.152    0.424   -0.272    0.000  3.280  0.036 
 H63 #18    C5 #10      2.635    0.650    1.088   -0.438    0.000  3.633  0.027 
 H81 #19    S1 #2       2.927    0.758    1.357   -0.599    0.000  3.929  0.044 
 H81 #19    C4 #9       3.917   -0.024    0.015   -0.039    0.000  3.763  0.025 
 H81 #19    C9 #14      3.485   -0.027    0.042   -0.069    0.000  3.599  0.028 
 H81 #19    C10 #15     2.764    0.316    0.627   -0.311    0.000  3.599  0.028 
 H82 #20    S1 #2       3.750   -0.040    0.080   -0.121    0.000  3.929  0.044 
 H82 #20    C9 #14      2.774    0.300    0.604   -0.304    0.000  3.599  0.028 
 H82 #20    C10 #15     2.725    0.384    0.724   -0.340    0.000  3.599  0.028 
 H83 #21    S1 #2       3.047    0.436    0.899   -0.463    0.000  3.929  0.044 
 H83 #21    N1 #5       2.866    0.161    0.405   -0.244    0.000  3.563  0.030 
 H83 #21    C2 #7       3.332   -0.015    0.081   -0.097    0.000  3.633  0.027 
 H83 #21    C4 #9       2.781    0.473    0.828   -0.355    0.000  3.763  0.025 
 H83 #21    C9 #14      2.780    0.290    0.590   -0.299    0.000  3.599  0.028 
 H83 #21    C10 #15     3.472   -0.027    0.044   -0.071    0.000  3.599  0.028 
 H91 #22    CL1 #1      3.001    0.260    0.679   -0.419    0.000  3.713  0.053 
 H91 #22    S1 #2       3.022    0.489    0.977   -0.487    0.000  3.929  0.044 
 H91 #22    O2 #3       3.451   -0.033    0.022   -0.055    0.000  3.325  0.035 
 H91 #22    C1 #6       3.287   -0.010    0.096   -0.105    0.000  3.633  0.027 
 H91 #22    C2 #7       3.289   -0.010    0.095   -0.105    0.000  3.633  0.027 
 H91 #22    C4 #9       4.014   -0.022    0.011   -0.033    0.000  3.763  0.025 
 H91 #22    C8 #13      3.485   -0.027    0.042   -0.069    0.000  3.599  0.028 
 H91 #22    C10 #15     2.762    0.319    0.631   -0.312    0.000  3.599  0.028 
 H92 #23    CL1 #1      3.834   -0.050    0.035   -0.085    0.000  3.713  0.053 
 H92 #23    S1 #2       3.106    0.323    0.731   -0.409    0.000  3.929  0.044 
 H92 #23    O2 #3       2.753    0.107    0.348   -0.241    0.000  3.325  0.035 
 H92 #23    N1 #5       3.380   -0.026    0.058   -0.084    0.000  3.563  0.030 
 H92 #23    C1 #6       3.202    0.006    0.131   -0.125    0.000  3.633  0.027 
 H92 #23    C2 #7       2.822    0.262    0.544   -0.282    0.000  3.633  0.027 
 H92 #23    C4 #9       2.865    0.318    0.611   -0.293    0.000  3.763  0.025 
 H92 #23    C5 #10      3.480   -0.025    0.047   -0.073    0.000  3.633  0.027 
 H92 #23    C6 #11      3.834   -0.025    0.012   -0.037    0.000  3.599  0.028 
 H92 #23    C8 #13      2.773    0.302    0.607   -0.304    0.000  3.599  0.028 
 H92 #23    C10 #15     3.470   -0.027    0.045   -0.071    0.000  3.599  0.028 
 H92 #23    H82 #20     3.117   -0.020    0.012   -0.031    0.000  2.970  0.022 
 H92 #23    H83 #21     2.587    0.013    0.119   -0.106    0.000  2.970  0.022 
 H93 #24    S1 #2       3.794   -0.042    0.069   -0.112    0.000  3.929  0.044 
 H93 #24    C8 #13      2.774    0.299    0.603   -0.303    0.000  3.599  0.028 
 H93 #24    C10 #15     2.720    0.395    0.739   -0.344    0.000  3.599  0.028 
 H93 #24    H82 #20     2.579    0.015    0.123   -0.108    0.000  2.970  0.022 
 H93 #24    H83 #21     3.129   -0.020    0.011   -0.031    0.000  2.970  0.022 
 H101 #25   S1 #2       2.914    0.803    1.419   -0.616    0.000  3.929  0.044 
 H101 #25   C8 #13      3.471   -0.027    0.045   -0.071    0.000  3.599  0.028 
 H101 #25   C9 #14      2.757    0.328    0.643   -0.316    0.000  3.599  0.028 
 H101 #25   H91 #22     2.571    0.017    0.127   -0.110    0.000  2.970  0.022 
 H101 #25   H93 #24     3.075   -0.021    0.014   -0.034    0.000  2.970  0.022 
 H102 #26   S1 #2       3.709   -0.037    0.092   -0.130    0.000  3.929  0.044 
 H102 #26   C8 #13      2.752    0.337    0.656   -0.320    0.000  3.599  0.028 
 H102 #26   C9 #14      2.735    0.367    0.700   -0.333    0.000  3.599  0.028 
 H102 #26   H81 #19     3.125   -0.020    0.011   -0.031    0.000  2.970  0.022 
 H102 #26   H82 #20     2.523    0.034    0.159   -0.125    0.000  2.970  0.022 
 H102 #26   H91 #22     3.100   -0.020    0.012   -0.033    0.000  2.970  0.022 
 H102 #26   H93 #24     2.499    0.045    0.177   -0.132    0.000  2.970  0.022 
 H103 #27   S1 #2       2.894    0.873    1.517   -0.644    0.000  3.929  0.044 
 H103 #27   C8 #13      2.747    0.345    0.669   -0.323    0.000  3.599  0.028 
 H103 #27   C9 #14      3.470   -0.027    0.045   -0.071    0.000  3.599  0.028 
 H103 #27   H81 #19     2.560    0.021    0.134   -0.114    0.000  2.970  0.022 
 H103 #27   H82 #20     3.059   -0.021    0.015   -0.036    0.000  2.970  0.022 
 H31 #28    CL1 #1      2.844    0.615    1.206   -0.592   -1.956  3.713  0.053 
 H31 #28    S1 #2       2.878    0.933    1.599   -0.666   -3.155  3.929  0.044 
 H31 #28    C4 #9       3.417   -0.010    0.084   -0.094    3.248  3.763  0.025 
 H31 #28    C5 #10      3.485   -0.025    0.047   -0.072    5.073  3.633  0.027 
 H32 #29    CL1 #1      3.677   -0.052    0.060   -0.112   -1.519  3.713  0.053 
 H32 #29    S1 #2       3.692   -0.036    0.097   -0.134   -2.469  3.929  0.044 
 H32 #29    O1 #4       2.748    0.084    0.313   -0.229   -6.766  3.280  0.036 
 H32 #29    N1 #5       3.427   -0.028    0.049   -0.077   -5.320  3.563  0.030 
 H32 #29    C4 #9       2.676    0.746    1.201   -0.454    4.131  3.763  0.025 
 H32 #29    C5 #10      2.761    0.358    0.683   -0.325    6.379  3.633  0.027 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


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

 New Subject Molecule:
                                                                       9832115521

 
 
 New Structure Name/Conformational Index: CURZIY

 RING  1 HAS   3 SUBRINGS
  SUBRING           2 IS A 3-MEMBERED RING
 SUBRING  1 has  0 PI electrons
 SUBRING  3 has  0 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>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 S1 #1        18    O1 #2         6    O2 #3        32    O3 #4        32
 C1 #5         1    C3 #6         1    C4 #7         1    C5 #8        22
 C6 #9        22    C7 #10        1    C9 #11        1    C8 #12        1
 H1 #13        5    H3 #14        5    H4 #15        5    H5 #16        5
 H6 #17        5    H71 #18       5    H72 #19       5    H91 #20       5
 H912 #21      5    H93 #22       5    H81 #23       5    H82 #24       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 S1 #1       SO2    O1 #2       OR     O2 #3       O2S    O3 #4       O2S 
 C1 #5       CR     C3 #6       CR     C4 #7       CR     C5 #8       CR3R
 C6 #9       CR3R   C7 #10      CR     C9 #11      CR     C8 #12      CR  
 H1 #13      HC     H3 #14      HC     H4 #15      HC     H5 #16      HC  
 H6 #17      HC     H71 #18     HC     H72 #19     HC     H91 #20     HC  
 H912 #21    HC     H93 #22     HC     H81 #23     HC     H82 #24     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 S1 #1      1.090    O1 #2     -0.296    O2 #3     -0.650    O3 #4     -0.650
 C1 #5      0.200    C3 #6      0.105    C4 #7      0.095    C5 #8     -0.047
 C6 #9     -0.047    C7 #10     0.000    C9 #11     0.000    C8 #12     0.000
 H1 #13     0.000    H3 #14     0.000    H4 #15     0.000    H5 #16     0.100
 H6 #17     0.100    H71 #18    0.000    H72 #19    0.000    H91 #20    0.000
 H912 #21   0.000    H93 #22    0.000    H81 #23    0.000    H82 #24    0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 S1 #1      0.000    O1 #2      0.000    O2 #3      0.000    O3 #4      0.000
 C1 #5      0.000    C3 #6      0.000    C4 #7      0.000    C5 #8      0.000
 C6 #9      0.000    C7 #10     0.000    C9 #11     0.000    C8 #12     0.000
 H1 #13     0.000    H3 #14     0.000    H4 #15     0.000    H5 #16     0.000
 H6 #17     0.000    H71 #18    0.000    H72 #19    0.000    H91 #20    0.000
 H912 #21   0.000    H93 #22    0.000    H81 #23    0.000    H82 #24    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     39.43648
 
 Bond Stretching          3.50217
 Angle Bending           25.12535
 Out-of-Plane Bending     0.00000
 Stretch-Bend            -1.98900
 Bond Torsion
     Rotatable Bonds     -3.91386
     Ring Bonds           1.61909
     Total Torsion       -2.29477
 Nonbonded
     vdW Repulsion       36.20585
     vdW Attraction     -23.45454
     Net vdW             12.75131
 Electrostatic            2.34142
 
     RMS gradient =  1.40E-02 Kcal/A
 OPTIMOL>  # anal
 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      O2 #3         18   32     0      1.449    1.450   -0.001     0.001    10.748
 S1 #1      O3 #4         18   32     0      1.449    1.450   -0.001     0.000    10.748
 S1 #1      C1 #5         18    1     0      1.816    1.772    0.044     0.416     3.258
 S1 #1      C3 #6         18    1     0      1.818    1.772    0.046     0.459     3.258
 O1 #2      C5 #8          6   22     0      1.432    1.433   -0.001     0.000     4.556
 O1 #2      C6 #9          6   22     0      1.434    1.433    0.001     0.000     4.556
 C1 #5      C6 #9          1   22     0      1.512    1.482    0.030     0.262     4.286
 C1 #5      C7 #10         1    1     0      1.543    1.508    0.035     0.346     4.258
 C1 #5      H1 #13         1    5     0      1.088    1.093   -0.005     0.008     4.766
 C3 #6      C4 #7          1    1     0      1.558    1.508    0.050     0.704     4.258
 C3 #6      C8 #12         1    1     0      1.526    1.508    0.018     0.091     4.258
 C3 #6      H3 #14         1    5     0      1.098    1.093    0.005     0.007     4.766
 C4 #7      C5 #8          1   22     0      1.522    1.482    0.040     0.465     4.286
 C4 #7      C7 #10         1    1     0      1.556    1.508    0.048     0.639     4.258
 C4 #7      H4 #15         1    5     0      1.093    1.093    0.000     0.000     4.766
 C5 #8      C6 #9         22   22     0      1.493    1.499   -0.006     0.010     3.969
 C5 #8      H5 #16        22    5     0      1.077    1.082   -0.005     0.008     5.191
 C6 #9      H6 #17        22    5     0      1.078    1.082   -0.004     0.005     5.191
 C7 #10     H71 #18        1    5     0      1.095    1.093    0.002     0.001     4.766
 C7 #10     H72 #19        1    5     0      1.095    1.093    0.002     0.002     4.766
 C9 #11     C8 #12         1    1     0      1.523    1.508    0.015     0.068     4.258
 C9 #11     H91 #20        1    5     0      1.095    1.093    0.002     0.001     4.766
 C9 #11     H912 #21       1    5     0      1.095    1.093    0.002     0.001     4.766
 C9 #11     H93 #22        1    5     0      1.094    1.093    0.001     0.000     4.766
 C8 #12     H81 #23        1    5     0      1.097    1.093    0.004     0.004     4.766
 C8 #12     H82 #24        1    5     0      1.095    1.093    0.002     0.002     4.766

      TOTAL BOND STRAIN ENERGY =     3.5022


 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
 -------------------------------------------------------------------------------------------------
 O2   S1 #1      O3    32   18   32    0     121.285    120.924      0.361      0.004      1.569
 O2   S1 #1      C1    32   18    1    0     110.215    107.066      3.149      0.307      1.446
 O2   S1 #1      C3    32   18    1    0     110.783    107.066      3.717      0.427      1.446
 O3   S1 #1      C1    32   18    1    0     108.603    107.066      1.537      0.074      1.446
 O3   S1 #1      C3    32   18    1    0     108.530    107.066      1.464      0.067      1.446
 C1   S1 #1      C3     1   18    1    0      93.978    101.166     -7.188      1.463      1.230
 C5   O1 #2      C6    22    6   22    3      62.794     58.680      4.114      0.087      0.242
 S1   C1 #5      C6    18    1   22    0     102.493    101.125      1.368      0.052      1.283
 S1   C1 #5      C7    18    1    1    0     101.574    109.315     -7.741      1.513      1.093
 S1   C1 #5      H1    18    1    5    0     112.810    106.855      5.955      0.494      0.663
 C6   C1 #5      C7    22    1    1    0     103.370    110.125     -6.755      1.048      1.001
 C6   C1 #5      H1    22    1    5    0     117.024    110.380      6.644      0.570      0.618
 C7   C1 #5      H1     1    1    5    0     117.415    110.549      6.866      0.626      0.636
 S1   C3 #6      C4    18    1    1    0     102.350    109.315     -6.965      1.219      1.093
 S1   C3 #6      C8    18    1    1    0     114.092    109.315      4.777      0.529      1.093
 S1   C3 #6      H3    18    1    5    0     106.276    106.855     -0.579      0.005      0.663
 C4   C3 #6      C8     1    1    1    0     115.019    109.608      5.411      0.526      0.851
 C4   C3 #6      H3     1    1    5    0     108.378    110.549     -2.171      0.067      0.636
 C8   C3 #6      H3     1    1    5    0     110.097    110.549     -0.452      0.003      0.636
 C3   C4 #7      C5     1    1   22    0     110.155    110.125      0.030      0.000      1.001
 C3   C4 #7      C7     1    1    1    0     102.987    109.608     -6.621      0.856      0.851
 C3   C4 #7      H4     1    1    5    0     113.305    110.549      2.756      0.104      0.636
 C5   C4 #7      C7    22    1    1    0     102.664    110.125     -7.461      1.285      1.001
 C5   C4 #7      H4    22    1    5    0     113.148    110.380      2.768      0.102      0.618
 C7   C4 #7      H4     1    1    5    0     113.641    110.549      3.092      0.130      0.636
 O1   C5 #8      C4     6   22    1    0     117.359    113.545      3.814      0.366      1.179
 O1   C5 #8      C6     6   22   22    3      58.662     60.711     -2.049      0.019      0.205
 O1   C5 #8      H5     6   22    5    0     119.746    117.836      1.910      0.054      0.683
 C4   C5 #8      C6     1   22   22    0     105.205    118.246    -13.041      3.543      0.871
 C4   C5 #8      H5     1   22    5    0     118.684    111.788      6.896      0.599      0.604
 C6   C5 #8      H5    22   22    5    0     122.065    117.875      4.190      0.218      0.583
 O1   C6 #9      C1     6   22    1    0     116.786    113.545      3.241      0.265      1.179
 O1   C6 #9      C5     6   22   22    3      58.544     60.711     -2.167      0.021      0.205
 O1   C6 #9      H6     6   22    5    0     120.140    117.836      2.304      0.078      0.683
 C1   C6 #9      C5     1   22   22    0     105.812    118.246    -12.434      3.208      0.871
 C1   C6 #9      H6     1   22    5    0     118.548    111.788      6.760      0.577      0.604
 C5   C6 #9      H6    22   22    5    0     122.077    117.875      4.202      0.219      0.583
 C1   C7 #10     C4     1    1    1    0      96.106    109.608    -13.502      3.721      0.851
 C1   C7 #10     H71    1    1    5    0     113.648    110.549      3.099      0.131      0.636
 C1   C7 #10     H72    1    1    5    0     112.356    110.549      1.807      0.045      0.636
 C4   C7 #10     H71    1    1    5    0     112.935    110.549      2.386      0.078      0.636
 C4   C7 #10     H72    1    1    5    0     112.390    110.549      1.841      0.047      0.636
 H71  C7 #10     H72    5    1    5    0     109.021    108.836      0.185      0.000      0.516
 C8   C9 #11     H91    1    1    5    0     110.074    110.549     -0.475      0.003      0.636
 C8   C9 #11     H912   1    1    5    0     110.962    110.549      0.413      0.002      0.636
 C8   C9 #11     H93    1    1    5    0     111.614    110.549      1.065      0.016      0.636
 H91  C9 #11     H912   5    1    5    0     107.931    108.836     -0.905      0.009      0.516
 H91  C9 #11     H93    5    1    5    0     107.850    108.836     -0.986      0.011      0.516
 H912 C9 #11     H93    5    1    5    0     108.279    108.836     -0.557      0.004      0.516
 C3   C8 #12     C9     1    1    1    0     112.208    109.608      2.600      0.124      0.851
 C3   C8 #12     H81    1    1    5    0     109.101    110.549     -1.448      0.030      0.636
 C3   C8 #12     H82    1    1    5    0     111.471    110.549      0.922      0.012      0.636
 C9   C8 #12     H81    1    1    5    0     108.235    110.549     -2.314      0.076      0.636
 C9   C8 #12     H82    1    1    5    0     108.646    110.549     -1.903      0.051      0.636
 H81  C8 #12     H82    5    1    5    0     106.997    108.836     -1.839      0.039      0.516

     TOTAL ANGLE STRAIN ENERGY =    25.1253


 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
 -------------------------------------------------------------------------------------------------
 O2   S1 #1      O3    32   18   32    0     121.285      0.361     -0.001     -0.001      0.404
 O3   S1 #1      O2    32   18   32    0     121.285      0.361     -0.001      0.000      0.404
 O2   S1 #1      C1    32   18    1    0     110.215      3.149     -0.001     -0.004      0.390
 C1   S1 #1      O2     1   18   32    0     110.215      3.149      0.044     -0.032     -0.091
 O2   S1 #1      C3    32   18    1    0     110.783      3.717     -0.001     -0.005      0.390
 C3   S1 #1      O2     1   18   32    0     110.783      3.717      0.046     -0.039     -0.091
 O3   S1 #1      C1    32   18    1    0     108.603      1.537     -0.001     -0.001      0.390
 C1   S1 #1      O3     1   18   32    0     108.603      1.537      0.044     -0.015     -0.091
 O3   S1 #1      C3    32   18    1    0     108.530      1.464     -0.001     -0.001      0.390
 C3   S1 #1      O3     1   18   32    0     108.530      1.464      0.046     -0.015     -0.091
 C1   S1 #1      C3     1   18    1    0      93.978     -7.188      0.044     -0.018      0.023
 C3   S1 #1      C1     1   18    1    0      93.978     -7.188      0.046     -0.019      0.023
 C5   O1 #2      C6    22    6   22    5      62.794      4.114     -0.001     -0.002      0.300
 C6   O1 #2      C5    22    6   22    5      62.794      4.114      0.001      0.003      0.300
 S1   C1 #5      C6    18    1   22    0     102.493      1.368      0.044      0.076      0.500
 C6   C1 #5      S1    22    1   18    0     102.493      1.368      0.030      0.031      0.300
 S1   C1 #5      C7    18    1    1    0     101.574     -7.741      0.044     -0.428      0.500
 C7   C1 #5      S1     1    1   18    0     101.574     -7.741      0.035     -0.203      0.300
 S1   C1 #5      H1    18    1    5    0     112.810      5.955      0.044      0.144      0.218
 H1   C1 #5      S1     5    1   18    0     112.810      5.955     -0.005     -0.008      0.121
 C6   C1 #5      C7    22    1    1    0     103.370     -6.755      0.030     -0.153      0.300
 C7   C1 #5      C6     1    1   22    0     103.370     -6.755      0.035     -0.177      0.300
 C6   C1 #5      H1    22    1    5    0     117.024      6.644      0.030      0.134      0.267
 H1   C1 #5      C6     5    1   22    0     117.024      6.644     -0.005     -0.004      0.055
 C7   C1 #5      H1     1    1    5    0     117.415      6.866      0.035      0.136      0.227
 H1   C1 #5      C7     5    1    1    0     117.415      6.866     -0.005     -0.006      0.070
 S1   C3 #6      C4    18    1    1    0     102.350     -6.965      0.046     -0.405      0.500
 C4   C3 #6      S1     1    1   18    0     102.350     -6.965      0.050     -0.264      0.300
 S1   C3 #6      C8    18    1    1    0     114.092      4.777      0.046      0.278      0.500
 C8   C3 #6      S1     1    1   18    0     114.092      4.777      0.018      0.063      0.300
 S1   C3 #6      H3    18    1    5    0     106.276     -0.579      0.046     -0.015      0.218
 H3   C3 #6      S1     5    1   18    0     106.276     -0.579      0.005     -0.001      0.121
 C4   C3 #6      C8     1    1    1    0     115.019      5.411      0.050      0.141      0.206
 C8   C3 #6      C4     1    1    1    0     115.019      5.411      0.018      0.049      0.206
 C4   C3 #6      H3     1    1    5    0     108.378     -2.171      0.050     -0.062      0.227
 H3   C3 #6      C4     5    1    1    0     108.378     -2.171      0.005     -0.002      0.070
 C8   C3 #6      H3     1    1    5    0     110.097     -0.452      0.018     -0.005      0.227
 H3   C3 #6      C8     5    1    1    0     110.097     -0.452      0.005      0.000      0.070
 C3   C4 #7      C5     1    1   22    0     110.155      0.030      0.050      0.001      0.300
 C5   C4 #7      C3    22    1    1    0     110.155      0.030      0.040      0.001      0.300
 C3   C4 #7      C7     1    1    1    0     102.987     -6.621      0.050     -0.173      0.206
 C7   C4 #7      C3     1    1    1    0     102.987     -6.621      0.048     -0.164      0.206
 C3   C4 #7      H4     1    1    5    0     113.305      2.756      0.050      0.079      0.227
 H4   C4 #7      C3     5    1    1    0     113.305      2.756      0.000      0.000      0.070
 C5   C4 #7      C7    22    1    1    0     102.664     -7.461      0.040     -0.227      0.300
 C7   C4 #7      C5     1    1   22    0     102.664     -7.461      0.048     -0.269      0.300
 C5   C4 #7      H4    22    1    5    0     113.148      2.768      0.040      0.075      0.267
 H4   C4 #7      C5     5    1   22    0     113.148      2.768      0.000      0.000      0.055
 C7   C4 #7      H4     1    1    5    0     113.641      3.092      0.048      0.084      0.227
 H4   C4 #7      C7     5    1    1    0     113.641      3.092      0.000      0.000      0.070
 O1   C5 #8      C4     6   22    1    0     117.359      3.814     -0.001     -0.002      0.300
 C4   C5 #8      O1     1   22    6    0     117.359      3.814      0.040      0.116      0.300
 O1   C5 #8      C6     6   22   22    5      58.662     -2.049     -0.001      0.001      0.300
 C6   C5 #8      O1    22   22    6    5      58.662     -2.049     -0.006      0.009      0.300
 O1   C5 #8      H5     6   22    5    0     119.746      1.910     -0.001     -0.001      0.300
 H5   C5 #8      O1     5   22    6    0     119.746      1.910     -0.005     -0.002      0.100
 C4   C5 #8      C6     1   22   22    0     105.205    -13.041      0.040     -0.264      0.199
 C6   C5 #8      C4    22   22    1    0     105.205    -13.041     -0.006      0.007      0.039
 C4   C5 #8      H5     1   22    5    0     118.684      6.896      0.040      0.047      0.067
 H5   C5 #8      C4     5   22    1    0     118.684      6.896     -0.005     -0.014      0.174
 C6   C5 #8      H5    22   22    5    0     122.065      4.190     -0.006     -0.007      0.108
 H5   C5 #8      C6     5   22   22    0     122.065      4.190     -0.005     -0.009      0.181
 O1   C6 #9      C1     6   22    1    0     116.786      3.241      0.001      0.002      0.300
 C1   C6 #9      O1     1   22    6    0     116.786      3.241      0.030      0.073      0.300
 O1   C6 #9      C5     6   22   22    5      58.544     -2.167      0.001     -0.002      0.300
 C5   C6 #9      O1    22   22    6    5      58.544     -2.167     -0.006      0.009      0.300
 O1   C6 #9      H6     6   22    5    0     120.140      2.304      0.001      0.002      0.300
 H6   C6 #9      O1     5   22    6    0     120.140      2.304     -0.004     -0.002      0.100
 C1   C6 #9      C5     1   22   22    0     105.812    -12.434      0.030     -0.187      0.199
 C5   C6 #9      C1    22   22    1    0     105.812    -12.434     -0.006      0.007      0.039
 C1   C6 #9      H6     1   22    5    0     118.548      6.760      0.030      0.034      0.067
 H6   C6 #9      C1     5   22    1    0     118.548      6.760     -0.004     -0.011      0.174
 C5   C6 #9      H6    22   22    5    0     122.077      4.202     -0.006     -0.007      0.108
 H6   C6 #9      C5     5   22   22    0     122.077      4.202     -0.004     -0.007      0.181
 C1   C7 #10     C4     1    1    1    0      96.106    -13.502      0.035     -0.243      0.206
 C4   C7 #10     C1     1    1    1    0      96.106    -13.502      0.048     -0.335      0.206
 C1   C7 #10     H71    1    1    5    0     113.648      3.099      0.035      0.061      0.227
 H71  C7 #10     C1     5    1    1    0     113.648      3.099      0.002      0.001      0.070
 C1   C7 #10     H72    1    1    5    0     112.356      1.807      0.035      0.036      0.227
 H72  C7 #10     C1     5    1    1    0     112.356      1.807      0.002      0.001      0.070
 C4   C7 #10     H71    1    1    5    0     112.935      2.386      0.048      0.065      0.227
 H71  C7 #10     C4     5    1    1    0     112.935      2.386      0.002      0.001      0.070
 C4   C7 #10     H72    1    1    5    0     112.390      1.841      0.048      0.050      0.227
 H72  C7 #10     C4     5    1    1    0     112.390      1.841      0.002      0.001      0.070
 H71  C7 #10     H72    5    1    5    0     109.021      0.185      0.002      0.000      0.115
 H72  C7 #10     H71    5    1    5    0     109.021      0.185      0.002      0.000      0.115
 C8   C9 #11     H91    1    1    5    0     110.074     -0.475      0.015     -0.004      0.227
 H91  C9 #11     C8     5    1    1    0     110.074     -0.475      0.002      0.000      0.070
 C8   C9 #11     H912   1    1    5    0     110.962      0.413      0.015      0.004      0.227
 H912 C9 #11     C8     5    1    1    0     110.962      0.413      0.002      0.000      0.070
 C8   C9 #11     H93    1    1    5    0     111.614      1.065      0.015      0.009      0.227
 H93  C9 #11     C8     5    1    1    0     111.614      1.065      0.001      0.000      0.070
 H91  C9 #11     H912   5    1    5    0     107.931     -0.905      0.002      0.000      0.115
 H912 C9 #11     H91    5    1    5    0     107.931     -0.905      0.002      0.000      0.115
 H91  C9 #11     H93    5    1    5    0     107.850     -0.986      0.002      0.000      0.115
 H93  C9 #11     H91    5    1    5    0     107.850     -0.986      0.001      0.000      0.115
 H912 C9 #11     H93    5    1    5    0     108.279     -0.557      0.002      0.000      0.115
 H93  C9 #11     H912   5    1    5    0     108.279     -0.557      0.001      0.000      0.115
 C3   C8 #12     C9     1    1    1    0     112.208      2.600      0.018      0.024      0.206
 C9   C8 #12     C3     1    1    1    0     112.208      2.600      0.015      0.020      0.206
 C3   C8 #12     H81    1    1    5    0     109.101     -1.448      0.018     -0.014      0.227
 H81  C8 #12     C3     5    1    1    0     109.101     -1.448      0.004     -0.001      0.070
 C3   C8 #12     H82    1    1    5    0     111.471      0.922      0.018      0.009      0.227
 H82  C8 #12     C3     5    1    1    0     111.471      0.922      0.002      0.000      0.070
 C9   C8 #12     H81    1    1    5    0     108.235     -2.314      0.015     -0.020      0.227
 H81  C8 #12     C9     5    1    1    0     108.235     -2.314      0.004     -0.001      0.070
 C9   C8 #12     H82    1    1    5    0     108.646     -1.903      0.015     -0.016      0.227
 H82  C8 #12     C9     5    1    1    0     108.646     -1.903      0.002     -0.001      0.070
 H81  C8 #12     H82    5    1    5    0     106.997     -1.839      0.004     -0.002      0.115
 H82  C8 #12     H81    5    1    5    0     106.997     -1.839      0.002     -0.001      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =    -1.9890


 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
 ------------------------------------------------------------------------------------------------------
 S1   C1 #5      C6 #9      O1       18   1  22   6     0     137.177     0.191   0.000   0.000   0.236
 S1   C1 #5      C6 #9      C5       18   1  22  22     0      74.861     0.034   0.000   0.000   0.236
 S1   C1 #5      C6 #9      H6       18   1  22   5     0     -66.620     0.007   0.000   0.000   0.236
 S1   C1 #5      C7 #10     C4       18   1   1   1     5     -58.116    -0.420   0.200  -0.800   1.500
 S1   C1 #5      C7 #10     H71      18   1   1   5     0      60.223     0.000   0.000   0.000   0.300
 S1   C1 #5      C7 #10     H72      18   1   1   5     0    -175.389     0.004   0.000   0.000   0.300
 S1   C3 #6      C4 #7      C5       18   1   1  22     0      65.738     0.007   0.000   0.000   0.300
 S1   C3 #6      C4 #7      C7       18   1   1   1     5     -43.186     0.071   0.200  -0.800   1.500
 S1   C3 #6      C4 #7      H4       18   1   1   5     0    -166.378     0.037   0.000   0.000   0.300
 S1   C3 #6      C8 #12     C9       18   1   1   1     0      72.229     0.030   0.000   0.000   0.300
 S1   C3 #6      C8 #12     H81      18   1   1   5     0    -167.833     0.029   0.000   0.000   0.300
 S1   C3 #6      C8 #12     H82      18   1   1   5     0     -49.888     0.021   0.000   0.000   0.300
 O1   C5 #8      C4 #7      C3        6  22   1   1     0    -139.629     0.179   0.000   0.000   0.236
 O1   C5 #8      C4 #7      C7        6  22   1   1     0     -30.492     0.115   0.000   0.000   0.236
 O1   C5 #8      C4 #7      H4        6  22   1   5     0      92.400     0.133   0.000   0.000   0.236
 O1   C5 #8      C6 #9      C1        6  22  22   1     0     112.076     0.226   0.000   0.000   0.236
 O1   C5 #8      C6 #9      H6        6  22  22   5     0    -108.136     0.214   0.000   0.000   0.236
 O1   C6 #9      C1 #5      C7        6  22   1   1     0      31.877     0.106   0.000   0.000   0.236
 O1   C6 #9      C1 #5      H1        6  22   1   5     0     -98.853     0.171   0.000   0.000   0.236
 O1   C6 #9      C5 #8      C4        6  22  22   1     0    -113.083     0.228   0.000   0.000   0.236
 O1   C6 #9      C5 #8      H5        6  22  22   5     0     107.699     0.212   0.000   0.000   0.236
 O2   S1 #1      C1 #5      C6       32  18   1  22     0      38.066     0.030   0.000   0.000   0.100
 O2   S1 #1      C1 #5      C7       32  18   1   1     0     144.752     0.064   0.000   0.000   0.100
 O2   S1 #1      C1 #5      H1       32  18   1   5     0     -88.664     0.765   0.000   0.585   0.388
 O2   S1 #1      C3 #6      C4       32  18   1   1     0    -106.434     0.088   0.000   0.000   0.100
 O2   S1 #1      C3 #6      C8       32  18   1   1     0      18.467     0.078   0.000   0.000   0.100
 O2   S1 #1      C3 #6      H3       32  18   1   5     0     139.979     0.533   0.000   0.585   0.388
 O3   S1 #1      C1 #5      C6       32  18   1  22     0     173.125     0.003   0.000   0.000   0.100
 O3   S1 #1      C1 #5      C7       32  18   1   1     0     -80.188     0.025   0.000   0.000   0.100
 O3   S1 #1      C1 #5      H1       32  18   1   5     0      46.395     0.354   0.000   0.585   0.388
 O3   S1 #1      C3 #6      C4       32  18   1   1     0     118.085     0.100   0.000   0.000   0.100
 O3   S1 #1      C3 #6      C8       32  18   1   1     0    -117.014     0.099   0.000   0.000   0.100
 O3   S1 #1      C3 #6      H3       32  18   1   5     0       4.498     0.386   0.000   0.585   0.388
 C1   S1 #1      C3 #6      C4        1  18   1   1     5       6.950     0.108   0.000   0.000   0.112
 C1   S1 #1      C3 #6      C8        1  18   1   1     0     131.851     0.091   0.000   0.000   0.100
 C1   S1 #1      C3 #6      H3        1  18   1   5     0    -106.637     0.000   0.000   0.000   0.000
 C1   C6 #9      O1 #2      C5        1  22   6  22     0     -92.808     0.124   0.000   0.000   0.217
 C1   C6 #9      C5 #8      C4        1  22  22   1     5      -1.008     0.236   0.000   0.000   0.236
 C1   C6 #9      C5 #8      H5        1  22  22   5     0    -140.226     0.176   0.000   0.000   0.236
 C1   C7 #10     C4 #7      C3        1   1   1   1     5      66.166    -0.327   0.144  -0.547   1.126
 C1   C7 #10     C4 #7      C5        1   1   1  22     5     -48.306    -0.143   0.200  -0.800   1.500
 C1   C7 #10     C4 #7      H4        1   1   1   5     0    -170.866     0.003   0.639  -0.630   0.264
 C3   S1 #1      C1 #5      C6        1  18   1  22     0     -75.803     0.016   0.000   0.000   0.100
 C3   S1 #1      C1 #5      C7        1  18   1   1     5      30.884     0.053   0.000   0.000   0.112
 C3   S1 #1      C1 #5      H1        1  18   1   5     0     157.467     0.000   0.000   0.000   0.000
 C3   C4 #7      C5 #8      C6        1   1  22  22     0     -77.417     0.046   0.000   0.000   0.236
 C3   C4 #7      C5 #8      H5        1   1  22   5     0      63.461     0.002   0.000   0.000   0.236
 C3   C4 #7      C7 #10     H71       1   1   1   5     0     -52.735     0.123   0.639  -0.630   0.264
 C3   C4 #7      C7 #10     H72       1   1   1   5     0    -176.589     0.000   0.639  -0.630   0.264
 C3   C8 #12     C9 #11     H91       1   1   1   5     0     177.948     0.000   0.639  -0.630   0.264
 C3   C8 #12     C9 #11     H912      1   1   1   5     0      58.540     0.028   0.639  -0.630   0.264
 C3   C8 #12     C9 #11     H93       1   1   1   5     0     -62.328    -0.025   0.639  -0.630   0.264
 C4   C3 #6      C8 #12     C9        1   1   1   1     0    -169.915     0.044   0.103   0.681   0.332
 C4   C3 #6      C8 #12     H81       1   1   1   5     0     -49.978     0.173   0.639  -0.630   0.264
 C4   C3 #6      C8 #12     H82       1   1   1   5     0      67.967    -0.091   0.639  -0.630   0.264
 C4   C5 #8      O1 #2      C6        1  22   6  22     0      91.758     0.118   0.000   0.000   0.217
 C4   C5 #8      C6 #9      H6        1  22  22   5     0     138.781     0.183   0.000   0.000   0.236
 C4   C7 #10     C1 #5      C6        1   1   1  22     5      47.883    -0.127   0.200  -0.800   1.500
 C4   C7 #10     C1 #5      H1        1   1   1   5     0     178.379     0.000   0.639  -0.630   0.264
 C5   O1 #2      C6 #9      H6       22   6  22   5     0     111.388     0.206   0.000   0.000   0.217
 C5   C4 #7      C3 #6      C8       22   1   1   1     0     -58.549     0.000   0.000   0.000   0.300
 C5   C4 #7      C3 #6      H3       22   1   1   5     0     177.766     0.001   0.000   0.000   0.300
 C5   C4 #7      C7 #10     H71      22   1   1   5     0    -167.207     0.032   0.000   0.000   0.300
 C5   C4 #7      C7 #10     H72      22   1   1   5     0      68.939     0.016   0.000   0.000   0.300
 C5   C6 #9      C1 #5      C7       22  22   1   1     5     -30.439     0.115   0.000   0.000   0.236
 C5   C6 #9      C1 #5      H1       22  22   1   5     0    -161.169     0.053   0.000   0.000   0.236
 C6   O1 #2      C5 #8      H5       22   6  22   5     0    -111.587     0.207   0.000   0.000   0.217
 C6   C1 #5      C7 #10     H71      22   1   1   5     0     166.222     0.037   0.000   0.000   0.300
 C6   C1 #5      C7 #10     H72      22   1   1   5     0     -69.389     0.018   0.000   0.000   0.300
 C6   C5 #8      C4 #7      C7       22  22   1   1     5      31.721     0.107   0.000   0.000   0.236
 C6   C5 #8      C4 #7      H4       22  22   1   5     0     154.613     0.090   0.000   0.000   0.236
 C7   C1 #5      C6 #9      H6        1   1  22   5     0    -171.921     0.010   0.000   0.000   0.236
 C7   C4 #7      C3 #6      C8        1   1   1   1     0    -167.473     0.068   0.103   0.681   0.332
 C7   C4 #7      C3 #6      H3        1   1   1   5     0      68.842    -0.099   0.639  -0.630   0.264
 C7   C4 #7      C5 #8      H5        1   1  22   5     0     172.598     0.009   0.000   0.000   0.236
 C9   C8 #12     C3 #6      H3        1   1   1   5     0     -47.146     0.227   0.639  -0.630   0.264
 C8   C3 #6      C4 #7      H4        1   1   1   5     0      69.335    -0.104   0.639  -0.630   0.264
 H1   C1 #5      C6 #9      H6        5   1  22   5     0      57.349     0.001   0.000   0.000   0.236
 H1   C1 #5      C7 #10     H71       5   1   1   5     0     -63.282    -0.898   0.284  -1.386   0.314
 H1   C1 #5      C7 #10     H72       5   1   1   5     0      61.106    -0.852   0.284  -1.386   0.314
 H3   C3 #6      C4 #7      H4        5   1   1   5     0     -54.350    -0.684   0.284  -1.386   0.314
 H3   C3 #6      C8 #12     H81       5   1   1   5     0      72.791    -1.047   0.284  -1.386   0.314
 H3   C3 #6      C8 #12     H82       5   1   1   5     0    -169.264    -0.021   0.284  -1.386   0.314
 H4   C4 #7      C5 #8      H5        5   1  22   5     0     -64.509     0.003   0.000   0.000   0.236
 H4   C4 #7      C7 #10     H71       5   1   1   5     0      70.232    -1.015   0.284  -1.386   0.314
 H4   C4 #7      C7 #10     H72       5   1   1   5     0     -53.621    -0.664   0.284  -1.386   0.314
 H5   C5 #8      C6 #9      H6        5  22  22   5     0      -0.437     0.236   0.000   0.000   0.236
 H91  C9 #11     C8 #12     H81       5   1   1   5     0      57.508    -0.766   0.284  -1.386   0.314
 H91  C9 #11     C8 #12     H82       5   1   1   5     0     -58.340    -0.787   0.284  -1.386   0.314
 H912 C9 #11     C8 #12     H81       5   1   1   5     0     -61.901    -0.869   0.284  -1.386   0.314
 H912 C9 #11     C8 #12     H82       5   1   1   5     0    -177.748    -0.001   0.284  -1.386   0.314
 H93  C9 #11     C8 #12     H81       5   1   1   5     0     177.232    -0.001   0.284  -1.386   0.314
 H93  C9 #11     C8 #12     H82       5   1   1   5     0      61.384    -0.858   0.284  -1.386   0.314

   TOTAL TORSION STRAIN ENERGY =    -2.2948


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

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    11.179    12.751    36.206   -23.455     2.341    -3.914

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 O1 #2      S1 #1       3.824   -0.133    0.126   -0.259  -20.736  3.807  0.133 
 O2 #3      O1 #2       4.160   -0.047    0.011   -0.058   15.176  3.590  0.076 
 C3 #6      O1 #2       3.739   -0.068    0.076   -0.144   -2.047  3.771  0.068 
 C4 #7      O2 #3       3.525   -0.049    0.175   -0.224   -4.302  3.795  0.069 
 C4 #7      O3 #4       3.605   -0.061    0.132   -0.193   -4.207  3.795  0.069 
 C5 #8      S1 #1       3.037    1.725    3.307   -1.582   -4.132  3.990  0.135 
 C5 #8      O2 #3       3.366    0.018    0.331   -0.313    2.970  3.823  0.068 
 C5 #8      O3 #4       4.340   -0.046    0.013   -0.059    2.311  3.823  0.068 
 C6 #9      O2 #3       2.803    1.417    2.434   -1.017    2.667  3.823  0.068 
 C6 #9      O3 #4       3.858   -0.068    0.061   -0.129    1.947  3.823  0.068 
 C6 #9      C3 #6       3.050    0.733    1.470   -0.737   -0.397  3.961  0.068 
 C7 #10     O1 #2       2.637    2.427    3.795   -1.368    0.000  3.771  0.068 
 C7 #10     O2 #3       3.793   -0.069    0.070   -0.139    0.000  3.795  0.069 
 C7 #10     O3 #4       3.188    0.150    0.579   -0.429    0.000  3.795  0.069 
 C9 #11     S1 #1       3.376    0.203    0.972   -0.770    0.000  3.968  0.135 
 C9 #11     O2 #3       3.409   -0.015    0.263   -0.278    0.000  3.795  0.069 
 C9 #11     O3 #4       3.864   -0.068    0.055   -0.123    0.000  3.795  0.069 
 C9 #11     C4 #7       3.940   -0.068    0.067   -0.135    0.000  3.938  0.068 
 C9 #11     C5 #8       4.513   -0.045    0.012   -0.058    0.000  3.961  0.068 
 C8 #12     O2 #3       2.988    0.534    1.185   -0.651    0.000  3.795  0.069 
 C8 #12     O3 #4       3.740   -0.069    0.083   -0.152    0.000  3.795  0.069 
 C8 #12     C1 #5       3.896   -0.068    0.078   -0.145    0.000  3.938  0.068 
 C8 #12     C5 #8       3.055    0.717    1.446   -0.729    0.000  3.961  0.068 
 C8 #12     C6 #9       3.832   -0.065    0.103   -0.168    0.000  3.961  0.068 
 C8 #12     C7 #10      3.850   -0.067    0.090   -0.157    0.000  3.938  0.068 
 H1 #13     O1 #2       3.162   -0.031    0.067   -0.098    0.000  3.325  0.035 
 H1 #13     O2 #3       3.208   -0.031    0.064   -0.095    0.000  3.368  0.034 
 H1 #13     O3 #4       2.878    0.045    0.237   -0.192    0.000  3.368  0.034 
 H1 #13     C3 #6       3.640   -0.028    0.024   -0.052    0.000  3.599  0.028 
 H1 #13     C4 #7       3.346   -0.020    0.070   -0.090    0.000  3.599  0.028 
 H1 #13     C5 #8       3.386   -0.020    0.067   -0.087    0.000  3.633  0.027 
 H3 #14     O2 #3       3.478   -0.033    0.023   -0.056    0.000  3.368  0.034 
 H3 #14     O3 #4       2.608    0.344    0.705   -0.362    0.000  3.368  0.034 
 H3 #14     C1 #5       3.249   -0.009    0.101   -0.109    0.000  3.599  0.028 
 H3 #14     C5 #8       3.464   -0.025    0.050   -0.075    0.000  3.633  0.027 
 H3 #14     C7 #10      2.706    0.422    0.778   -0.356    0.000  3.599  0.028 
 H3 #14     C9 #11      2.686    0.465    0.838   -0.373    0.000  3.599  0.028 
 H4 #15     S1 #1       3.645   -0.054    0.054   -0.108    0.000  3.643  0.054 
 H4 #15     O1 #2       3.090   -0.025    0.089   -0.114    0.000  3.325  0.035 
 H4 #15     C1 #5       3.323   -0.018    0.076   -0.094    0.000  3.599  0.028 
 H4 #15     C6 #9       3.346   -0.017    0.077   -0.094    0.000  3.633  0.027 
 H4 #15     C8 #12      2.981    0.085    0.276   -0.191    0.000  3.599  0.028 
 H4 #15     H3 #14      2.517    0.037    0.164   -0.127    0.000  2.970  0.022 
 H5 #16     S1 #1       3.595   -0.054    0.064   -0.118    9.927  3.643  0.054 
 H5 #16     O2 #3       3.585   -0.030    0.015   -0.046   -5.938  3.368  0.034 
 H5 #16     C1 #5       3.336   -0.019    0.073   -0.092    1.473  3.599  0.028 
 H5 #16     C3 #6       2.904    0.143    0.369   -0.226    0.887  3.599  0.028 
 H5 #16     C7 #10      3.422   -0.025    0.053   -0.078    0.000  3.599  0.028 
 H5 #16     C8 #12      2.864    0.182    0.429   -0.247    0.000  3.599  0.028 
 H5 #16     H4 #15      2.680   -0.007    0.078   -0.084    0.000  2.970  0.022 
 H6 #17     S1 #1       2.927    0.300    0.749   -0.449    9.117  3.643  0.054 
 H6 #17     O2 #3       2.586    0.390    0.772   -0.382   -8.190  3.368  0.034 
 H6 #17     C3 #6       3.684   -0.027    0.021   -0.048    0.936  3.599  0.028 
 H6 #17     C4 #7       3.330   -0.019    0.074   -0.093    0.700  3.599  0.028 
 H6 #17     C7 #10      3.413   -0.025    0.055   -0.079    0.000  3.599  0.028 
 H6 #17     H1 #13      2.684   -0.007    0.076   -0.083    0.000  2.970  0.022 
 H6 #17     H5 #16      2.638    0.001    0.094   -0.093    0.927  2.970  0.022 
 H71 #18    S1 #1       2.811    0.569    1.151   -0.582    0.000  3.643  0.054 
 H71 #18    O3 #4       2.879    0.045    0.236   -0.191    0.000  3.368  0.034 
 H71 #18    C3 #6       2.629    0.610    1.039   -0.428    0.000  3.599  0.028 
 H71 #18    C5 #8       3.393   -0.021    0.065   -0.086    0.000  3.633  0.027 
 H71 #18    C6 #9       3.387   -0.020    0.066   -0.087    0.000  3.633  0.027 
 H71 #18    H1 #13      2.690   -0.008    0.074   -0.082    0.000  2.970  0.022 
 H71 #18    H3 #14      2.444    0.075    0.228   -0.153    0.000  2.970  0.022 
 H71 #18    H4 #15      2.682   -0.007    0.077   -0.084    0.000  2.970  0.022 
 H72 #19    S1 #1       3.631   -0.054    0.057   -0.111    0.000  3.643  0.054 
 H72 #19    O1 #2       2.453    0.680    1.186   -0.506    0.000  3.325  0.035 
 H72 #19    C3 #6       3.435   -0.025    0.051   -0.076    0.000  3.599  0.028 
 H72 #19    C5 #8       2.734    0.410    0.756   -0.346    0.000  3.633  0.027 
 H72 #19    C6 #9       2.734    0.410    0.756   -0.346    0.000  3.633  0.027 
 H72 #19    H1 #13      2.659   -0.003    0.086   -0.089    0.000  2.970  0.022 
 H72 #19    H4 #15      2.577    0.016    0.124   -0.109    0.000  2.970  0.022 
 H91 #20    C3 #6       3.476   -0.027    0.044   -0.070    0.000  3.599  0.028 
 H912 #21   S1 #1       3.796   -0.051    0.032   -0.083    0.000  3.643  0.054 
 H912 #21   C3 #6       2.782    0.287    0.585   -0.298    0.000  3.599  0.028 
 H912 #21   H3 #14      2.486    0.051    0.188   -0.137    0.000  2.970  0.022 
 H93 #22    S1 #1       3.021    0.160    0.526   -0.366    0.000  3.643  0.054 
 H93 #22    O2 #3       2.841    0.067    0.276   -0.209    0.000  3.368  0.034 
 H93 #22    O3 #4       3.357   -0.034    0.036   -0.070    0.000  3.368  0.034 
 H93 #22    C3 #6       2.821    0.233    0.505   -0.272    0.000  3.599  0.028 
 H93 #22    H3 #14      3.024   -0.021    0.017   -0.038    0.000  2.970  0.022 
 H81 #23    S1 #1       3.754   -0.052    0.037   -0.089    0.000  3.643  0.054 
 H81 #23    C4 #7       2.767    0.311    0.620   -0.309    0.000  3.599  0.028 
 H81 #23    C5 #8       3.283   -0.009    0.097   -0.106    0.000  3.633  0.027 
 H81 #23    H3 #14      2.573    0.017    0.127   -0.110    0.000  2.970  0.022 
 H81 #23    H4 #15      2.732   -0.013    0.061   -0.074    0.000  2.970  0.022 
 H81 #23    H5 #16      2.953   -0.022    0.023   -0.045    0.000  2.970  0.022 
 H81 #23    H91 #20     2.453    0.069    0.219   -0.149    0.000  2.970  0.022 
 H81 #23    H912 #21    2.495    0.047    0.181   -0.134    0.000  2.970  0.022 
 H81 #23    H93 #22     3.063   -0.021    0.014   -0.035    0.000  2.970  0.022 
 H82 #24    S1 #1       2.956    0.250    0.672   -0.422    0.000  3.643  0.054 
 H82 #24    O2 #3       2.650    0.270    0.597   -0.327    0.000  3.368  0.034 
 H82 #24    C4 #7       2.939    0.114    0.324   -0.209    0.000  3.599  0.028 
 H82 #24    C5 #8       2.817    0.270    0.555   -0.286    0.000  3.633  0.027 
 H82 #24    C6 #9       3.491   -0.026    0.046   -0.071    0.000  3.633  0.027 
 H82 #24    H3 #14      3.078   -0.021    0.014   -0.034    0.000  2.970  0.022 
 H82 #24    H5 #16      2.365    0.139    0.328   -0.189    0.000  2.970  0.022 
 H82 #24    H91 #20     2.464    0.063    0.208   -0.145    0.000  2.970  0.022 
 H82 #24    H912 #21    3.061   -0.021    0.015   -0.035    0.000  2.970  0.022 
 H82 #24    H93 #22     2.506    0.041    0.172   -0.130    0.000  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


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

 New Subject Molecule:
                                                                       9832115521

 
 
 New Structure Name/Conformational Index: CUVFOO
 
 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>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 O1 #1        32    O2 #2        32    C1 #3        41    C2 #4         1
 N1 #5        34    C3 #6         1    S1 #7        15    S2 #8        15
 C4 #9         1    C5 #10        1    C6 #11        3    O3 #12        7
 O4 #13        6    H1 #14        5    H2 #15       36    H3 #16       36
 H4 #17       36    H5 #18        5    H6 #19        5    H7 #20        5
 H8 #21        5    H9 #22        5    H10 #23       5    H11 #24      24
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 O1 #1       O2CM   O2 #2       O2CM   C1 #3       CO2M   C2 #4       CR  
 N1 #5       NR+    C3 #6       CR     S1 #7       S      S2 #8       S   
 C4 #9       CR     C5 #10      CR     C6 #11      COO    O3 #12      O=CO
 O4 #13      OC=O   H1 #14      HC     H2 #15      HNR+   H3 #16      HNR+
 H4 #17      HNR+   H5 #18      HC     H6 #19      HC     H7 #20      HC  
 H8 #21      HC     H9 #22      HC     H10 #23     HC     H11 #24     HOCO
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 O1 #1     -0.900    O2 #2     -0.900    C1 #3      0.906    C2 #4      0.397
 N1 #5     -0.853    C3 #6      0.230    S1 #7     -0.230    S2 #8     -0.230
 C4 #9      0.230    C5 #10     0.061    C6 #11     0.659    O3 #12    -0.570
 O4 #13    -0.650    H1 #14     0.000    H2 #15     0.450    H3 #16     0.450
 H4 #17     0.450    H5 #18     0.000    H6 #19     0.000    H7 #20     0.000
 H8 #21     0.000    H9 #22     0.000    H10 #23    0.000    H11 #24    0.500
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 O1 #1     -0.500    O2 #2     -0.500    C1 #3      0.000    C2 #4      0.000
 N1 #5      1.000    C3 #6      0.000    S1 #7      0.000    S2 #8      0.000
 C4 #9      0.000    C5 #10     0.000    C6 #11     0.000    O3 #12     0.000
 O4 #13     0.000    H1 #14     0.000    H2 #15     0.000    H3 #16     0.000
 H4 #17     0.000    H5 #18     0.000    H6 #19     0.000    H7 #20     0.000
 H8 #21     0.000    H9 #22     0.000    H10 #23    0.000    H11 #24    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)    -43.92628
 
 Bond Stretching          2.05559
 Angle Bending            9.84165
 Out-of-Plane Bending     0.09005
 Stretch-Bend            -0.17421
 Bond Torsion
     Rotatable Bonds     -5.64385
     Ring Bonds           0.00000
     Total Torsion       -5.64385
 Nonbonded
     vdW Repulsion       37.37138
     vdW Attraction     -22.48007
     Net vdW             14.89131
 Electrostatic          -64.98681
 
     RMS gradient =  1.67E-03 Kcal/A
 OPTIMOL>  # anal
 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      1.248    1.261   -0.013     0.117     9.756
 O2 #2      C1 #3         32   41     0      1.275    1.261    0.014     0.143     9.756
 C1 #3      C2 #4         41    1     0      1.552    1.510    0.042     0.456     3.830
 C2 #4      N1 #5          1   34     0      1.524    1.480    0.044     0.492     3.844
 C2 #4      C3 #6          1    1     0      1.523    1.508    0.015     0.071     4.258
 C2 #4      H1 #14         1    5     0      1.096    1.093    0.003     0.003     4.766
 N1 #5      H2 #15        34   36     0      1.025    1.028   -0.003     0.004     6.163
 N1 #5      H3 #16        34   36     0      1.052    1.028    0.024     0.241     6.163
 N1 #5      H4 #17        34   36     0      1.018    1.028   -0.010     0.048     6.163
 C3 #6      S1 #7          1   15     0      1.834    1.805    0.029     0.161     2.893
 C3 #6      H5 #18         1    5     0      1.094    1.093    0.001     0.001     4.766
 C3 #6      H6 #19         1    5     0      1.095    1.093    0.002     0.002     4.766
 S1 #7      S2 #8         15   15     0      2.056    2.050    0.006     0.005     2.531
 S2 #8      C4 #9         15    1     0      1.837    1.805    0.032     0.196     2.893
 C4 #9      C5 #10         1    1     0      1.521    1.508    0.013     0.054     4.258
 C4 #9      H7 #20         1    5     0      1.095    1.093    0.002     0.001     4.766
 C4 #9      H8 #21         1    5     0      1.096    1.093    0.003     0.003     4.766
 C5 #10     C6 #11         1    3     0      1.502    1.492    0.010     0.028     4.190
 C5 #10     H9 #22         1    5     0      1.094    1.093    0.001     0.001     4.766
 C5 #10     H10 #23        1    5     0      1.095    1.093    0.002     0.002     4.766
 C6 #11     O3 #12         3    7     0      1.220    1.222   -0.002     0.005    12.950
 C6 #11     O4 #13         3    6     0      1.348    1.355   -0.007     0.021     5.801
 O4 #13     H11 #24        6   24     0      0.979    0.981   -0.002     0.001     7.403

      TOTAL BOND STRAIN ENERGY =     2.0556


 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     132.776    130.600      2.176      0.121      1.181
 O1   C1 #3      C2    32   41    1    0     118.194    114.689      3.505      0.318      1.209
 O2   C1 #3      C2    32   41    1    0     109.004    114.689     -5.685      0.891      1.209
 C1   C2 #4      N1    41    1   34    0     108.755    112.238     -3.483      0.286      1.048
 C1   C2 #4      C3    41    1    1    0     113.461     98.422     15.039      1.464      0.330
 C1   C2 #4      H1    41    1    5    0     107.060    108.904     -1.844      0.040      0.525
 N1   C2 #4      C3    34    1    1    0     111.496    106.493      5.003      0.624      1.179
 N1   C2 #4      H1    34    1    5    0     105.340    106.224     -0.884      0.015      0.872
 C3   C2 #4      H1     1    1    5    0     110.320    110.549     -0.229      0.001      0.636
 C2   N1 #5      H2     1   34   36    0     110.988    111.206     -0.218      0.001      0.576
 C2   N1 #5      H3     1   34   36    0     100.266    111.206    -10.940      1.627      0.576
 C2   N1 #5      H4     1   34   36    0     115.962    111.206      4.756      0.276      0.576
 H2   N1 #5      H3    36   34   36    0     104.191    107.787     -3.596      0.168      0.578
 H2   N1 #5      H4    36   34   36    0     114.075    107.787      6.288      0.479      0.578
 H3   N1 #5      H4    36   34   36    0     109.769    107.787      1.982      0.049      0.578
 C2   C3 #6      S1     1    1   15    0     111.717    107.397      4.320      0.295      0.743
 C2   C3 #6      H5     1    1    5    0     110.193    110.549     -0.356      0.002      0.636
 C2   C3 #6      H6     1    1    5    0     109.643    110.549     -0.906      0.012      0.636
 S1   C3 #6      H5    15    1    5    0     110.647    109.609      1.038      0.014      0.576
 S1   C3 #6      H6    15    1    5    0     107.118    109.609     -2.491      0.080      0.576
 H5   C3 #6      H6     5    1    5    0     107.377    108.836     -1.459      0.024      0.516
 C3   S1 #7      S2     1   15   15    0     102.457    100.316      2.141      0.136      1.377
 S1   S2 #8      C4    15   15    1    0     103.893    100.316      3.577      0.377      1.377
 S2   C4 #9      C5    15    1    1    0     113.786    107.397      6.389      0.635      0.743
 S2   C4 #9      H7    15    1    5    0     108.932    109.609     -0.677      0.006      0.576
 S2   C4 #9      H8    15    1    5    0     106.236    109.609     -3.373      0.147      0.576
 C5   C4 #9      H7     1    1    5    0     111.308    110.549      0.759      0.008      0.636
 C5   C4 #9      H8     1    1    5    0     109.943    110.549     -0.606      0.005      0.636
 H7   C4 #9      H8     5    1    5    0     106.247    108.836     -2.589      0.077      0.516
 C4   C5 #10     C6     1    1    3    0     109.966    107.517      2.449      0.100      0.777
 C4   C5 #10     H9     1    1    5    0     110.927    110.549      0.378      0.002      0.636
 C4   C5 #10     H10    1    1    5    0     110.916    110.549      0.367      0.002      0.636
 C6   C5 #10     H9     3    1    5    0     107.713    108.385     -0.672      0.006      0.650
 C6   C5 #10     H10    3    1    5    0     107.943    108.385     -0.442      0.003      0.650
 H9   C5 #10     H10    5    1    5    0     109.272    108.836      0.436      0.002      0.516
 C5   C6 #11     O3     1    3    7    0     127.330    124.410      2.920      0.172      0.938
 C5   C6 #11     O4     1    3    6    0     112.051    109.716      2.335      0.123      1.043
 O3   C6 #11     O4     7    3    6    0     120.555    124.425     -3.870      0.390      1.155
 C6   O4 #13     H11    3    6   24    0     103.933    111.948     -8.015      0.867      0.583

     TOTAL ANGLE STRAIN ENERGY =     9.8416


 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     132.776      2.176     -0.013     -0.045      0.652
 O2   C1 #3      O1    32   41   32    0     132.776      2.176      0.014      0.052      0.652
 O1   C1 #3      C2    32   41    1    0     118.194      3.505     -0.013     -0.106      0.943
 C2   C1 #3      O1     1   41   32    0     118.194      3.505      0.042      0.188      0.503
 O2   C1 #3      C2    32   41    1    0     109.004     -5.685      0.014     -0.195      0.943
 C2   C1 #3      O2     1   41   32    0     109.004     -5.685      0.042     -0.305      0.503
 C1   C2 #4      N1    41    1   34    0     108.755     -3.483      0.042     -0.111      0.300
 N1   C2 #4      C1    34    1   41    0     108.755     -3.483      0.044     -0.116      0.300
 C1   C2 #4      C3    41    1    1    0     113.461     15.039      0.042      0.082      0.051
 C3   C2 #4      C1     1    1   41    0     113.461     15.039      0.015      0.071      0.122
 C1   C2 #4      H1    41    1    5    0     107.060     -1.844      0.042     -0.023      0.118
 H1   C2 #4      C1     5    1   41    0     107.060     -1.844      0.003     -0.001      0.093
 N1   C2 #4      C3    34    1    1    0     111.496      5.003      0.044      0.241      0.436
 C3   C2 #4      N1     1    1   34    0     111.496      5.003      0.015      0.046      0.236
 N1   C2 #4      H1    34    1    5    0     105.340     -0.884      0.044     -0.033      0.342
 H1   C2 #4      N1     5    1   34    0     105.340     -0.884      0.003      0.000     -0.003
 C3   C2 #4      H1     1    1    5    0     110.320     -0.229      0.015     -0.002      0.227
 H1   C2 #4      C3     5    1    1    0     110.320     -0.229      0.003      0.000      0.070
 C2   N1 #5      H2     1   34   36    0     110.988     -0.218      0.044     -0.004      0.160
 H2   N1 #5      C2    36   34    1    0     110.988     -0.218     -0.003      0.000     -0.009
 C2   N1 #5      H3     1   34   36    0     100.266    -10.940      0.044     -0.194      0.160
 H3   N1 #5      C2    36   34    1    0     100.266    -10.940      0.024      0.006     -0.009
 C2   N1 #5      H4     1   34   36    0     115.962      4.756      0.044      0.084      0.160
 H4   N1 #5      C2    36   34    1    0     115.962      4.756     -0.010      0.001     -0.009
 H2   N1 #5      H3    36   34   36    0     104.191     -3.596     -0.003      0.002      0.087
 H3   N1 #5      H2    36   34   36    0     104.191     -3.596      0.024     -0.019      0.087
 H2   N1 #5      H4    36   34   36    0     114.075      6.288     -0.003     -0.004      0.087
 H4   N1 #5      H2    36   34   36    0     114.075      6.288     -0.010     -0.014      0.087
 H3   N1 #5      H4    36   34   36    0     109.769      1.982      0.024      0.010      0.087
 H4   N1 #5      H3    36   34   36    0     109.769      1.982     -0.010     -0.004      0.087
 C2   C3 #6      S1     1    1   15    0     111.717      4.320      0.015      0.023      0.139
 S1   C3 #6      C2    15    1    1    0     111.717      4.320      0.029      0.067      0.217
 C2   C3 #6      H5     1    1    5    0     110.193     -0.356      0.015     -0.003      0.227
 H5   C3 #6      C2     5    1    1    0     110.193     -0.356      0.001      0.000      0.070
 C2   C3 #6      H6     1    1    5    0     109.643     -0.906      0.015     -0.008      0.227
 H6   C3 #6      C2     5    1    1    0     109.643     -0.906      0.002      0.000      0.070
 S1   C3 #6      H5    15    1    5    0     110.647      1.038      0.029      0.019      0.255
 H5   C3 #6      S1     5    1   15    0     110.647      1.038      0.001      0.000      0.018
 S1   C3 #6      H6    15    1    5    0     107.118     -2.491      0.029     -0.046      0.255
 H6   C3 #6      S1     5    1   15    0     107.118     -2.491      0.002      0.000      0.018
 H5   C3 #6      H6     5    1    5    0     107.377     -1.459      0.001     -0.001      0.115
 H6   C3 #6      H5     5    1    5    0     107.377     -1.459      0.002     -0.001      0.115
 C3   S1 #7      S2     1   15   15    0     102.457      2.141      0.029      0.002      0.012
 S2   S1 #7      C3    15   15    1    0     102.457      2.141      0.006      0.007      0.238
 S1   S2 #8      C4    15   15    1    0     103.893      3.577      0.006      0.012      0.238
 C4   S2 #8      S1     1   15   15    0     103.893      3.577      0.032      0.003      0.012
 S2   C4 #9      C5    15    1    1    0     113.786      6.389      0.032      0.110      0.217
 C5   C4 #9      S2     1    1   15    0     113.786      6.389      0.013      0.030      0.139
 S2   C4 #9      H7    15    1    5    0     108.932     -0.677      0.032     -0.014      0.255
 H7   C4 #9      S2     5    1   15    0     108.932     -0.677      0.002      0.000      0.018
 S2   C4 #9      H8    15    1    5    0     106.236     -3.373      0.032     -0.068      0.255
 H8   C4 #9      S2     5    1   15    0     106.236     -3.373      0.003      0.000      0.018
 C5   C4 #9      H7     1    1    5    0     111.308      0.759      0.013      0.006      0.227
 H7   C4 #9      C5     5    1    1    0     111.308      0.759      0.002      0.000      0.070
 C5   C4 #9      H8     1    1    5    0     109.943     -0.606      0.013     -0.005      0.227
 H8   C4 #9      C5     5    1    1    0     109.943     -0.606      0.003      0.000      0.070
 H7   C4 #9      H8     5    1    5    0     106.247     -2.589      0.002     -0.001      0.115
 H8   C4 #9      H7     5    1    5    0     106.247     -2.589      0.003     -0.002      0.115
 C4   C5 #10     C6     1    1    3    0     109.966      2.449      0.013      0.017      0.211
 C6   C5 #10     C4     3    1    1    0     109.966      2.449      0.010      0.006      0.092
 C4   C5 #10     H9     1    1    5    0     110.927      0.378      0.013      0.003      0.227
 H9   C5 #10     C4     5    1    1    0     110.927      0.378      0.001      0.000      0.070
 C4   C5 #10     H10    1    1    5    0     110.916      0.367      0.013      0.003      0.227
 H10  C5 #10     C4     5    1    1    0     110.916      0.367      0.002      0.000      0.070
 C6   C5 #10     H9     3    1    5    0     107.713     -0.672      0.010     -0.003      0.157
 H9   C5 #10     C6     5    1    3    0     107.713     -0.672      0.001      0.000      0.115
 C6   C5 #10     H10    3    1    5    0     107.943     -0.442      0.010     -0.002      0.157
 H10  C5 #10     C6     5    1    3    0     107.943     -0.442      0.002      0.000      0.115
 H9   C5 #10     H10    5    1    5    0     109.272      0.436      0.001      0.000      0.115
 H10  C5 #10     H9     5    1    5    0     109.272      0.436      0.002      0.000      0.115
 C5   C6 #11     O3     1    3    7    0     127.330      2.920      0.010      0.011      0.154
 O3   C6 #11     C5     7    3    1    0     127.330      2.920     -0.002     -0.014      0.856
 C5   C6 #11     O4     1    3    6    0     112.051      2.335      0.010      0.019      0.338
 O4   C6 #11     C5     6    3    1    0     112.051      2.335     -0.007     -0.030      0.732
 O3   C6 #11     O4     7    3    6    0     120.555     -3.870     -0.002      0.013      0.578
 O4   C6 #11     O3     6    3    7    0     120.555     -3.870     -0.007      0.034      0.494
 C6   O4 #13     H11    3    6   24    0     103.933     -8.015     -0.007      0.030      0.215
 H11  O4 #13     C6    24    6    3    0     103.933     -8.015     -0.002      0.002      0.064

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.1742


 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 #4         32 41 32  1        -1.852       0.013      0.178
 O1   C1   C2   O2 #2         32 41  1 32         1.542       0.009      0.178
 O2   C1   C2   O1 #1         32 41  1 32        -1.437       0.008      0.178
 C5   C6   O3   O4 #13         1  3  7  6        -2.723       0.023      0.141
 C5   C6   O4   O3 #12         1  3  6  7         2.336       0.017      0.141
 O3   C6   O4   C5 #10         7  3  6  1        -2.514       0.020      0.141

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0900


 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      C2 #4      N1       32  41   1  34     0    -162.556     0.054   0.000   0.600   0.000
 O1   C1 #3      C2 #4      C3       32  41   1   1     0     -37.860     0.476   0.000   1.263   0.000
 O1   C1 #3      C2 #4      H1       32  41   1   5     0      84.089    -0.037   0.000   0.000  -0.106
 O2   C1 #3      C2 #4      N1       32  41   1  34     0      15.813     0.045   0.000   0.600   0.000
 O2   C1 #3      C2 #4      C3       32  41   1   1     0     140.509     0.511   0.000   1.263   0.000
 O2   C1 #3      C2 #4      H1       32  41   1   5     0     -97.542    -0.073   0.000   0.000  -0.106
 C1   C2 #4      N1 #5      H2       41   1  34  36     0      89.652     0.123   0.000   0.000   0.250
 C1   C2 #4      N1 #5      H3       41   1  34  36     0     -20.002     0.187   0.000   0.000   0.250
 C1   C2 #4      N1 #5      H4       41   1  34  36     0    -138.069     0.198   0.000   0.000   0.250
 C1   C2 #4      C3 #6      S1       41   1   1  15     0     -70.565     0.022   0.000   0.000   0.300
 C1   C2 #4      C3 #6      H5       41   1   1   5     0      52.864    -0.005   0.000   0.000  -0.141
 C1   C2 #4      C3 #6      H6       41   1   1   5     0     170.844    -0.008   0.000   0.000  -0.141
 C2   C3 #6      S1 #7      S2        1   1  15  15     0     144.271     0.279  -1.438   0.263   0.501
 N1   C2 #4      C3 #6      S1       34   1   1  15     0      52.639     0.011   0.000   0.000   0.300
 N1   C2 #4      C3 #6      H5       34   1   1   5     0     176.068     0.001   0.692  -0.530   0.278
 N1   C2 #4      C3 #6      H6       34   1   1   5     0     -65.953     0.052   0.692  -0.530   0.278
 C3   C2 #4      N1 #5      H2        1   1  34  36     0     -36.194     0.064   0.000   0.000   0.187
 C3   C2 #4      N1 #5      H3        1   1  34  36     0    -145.847     0.114   0.000   0.000   0.187
 C3   C2 #4      N1 #5      H4        1   1  34  36     0      96.086     0.123   0.000   0.000   0.187
 C3   S1 #7      S2 #8      C4        1  15  15   1     0     -74.961    -8.680  -1.663  -8.408   1.433
 S1   C3 #6      C2 #4      H1       15   1   1   5     0     169.320     0.016   1.142  -0.644   0.367
 S1   S2 #8      C4 #9      C5       15  15   1   1     0     -58.158    -0.907  -1.438   0.263   0.501
 S1   S2 #8      C4 #9      H7       15  15   1   5     0      66.662     0.827   1.555  -0.323   0.456
 S1   S2 #8      C4 #9      H8       15  15   1   5     0    -179.262     0.000   1.555  -0.323   0.456
 S2   S1 #7      C3 #6      H5       15  15   1   5     0      21.100     1.791   1.555  -0.323   0.456
 S2   S1 #7      C3 #6      H6       15  15   1   5     0     -95.644     0.676   1.555  -0.323   0.456
 S2   C4 #9      C5 #10     C6       15   1   1   3     0    -176.109     0.003   0.000   0.000   0.300
 S2   C4 #9      C5 #10     H9       15   1   1   5     0      64.846     0.292   1.142  -0.644   0.367
 S2   C4 #9      C5 #10     H10      15   1   1   5     0     -56.785     0.436   1.142  -0.644   0.367
 C4   C5 #10     C6 #11     O3        1   1   3   7     0      15.775     1.092   0.825   0.139   0.325
 C4   C5 #10     C6 #11     O4        1   1   3   6     0    -167.163     0.004  -0.117  -0.333   0.202
 C5   C6 #11     O4 #13     H11       1   3   6  24     0     175.624     0.021  -1.166   5.078  -0.545
 C6   C5 #10     C4 #9      H7        3   1   1   5     0      60.353    -0.148  -0.256   0.058   0.000
 C6   C5 #10     C4 #9      H8        3   1   1   5     0     -57.099    -0.157  -0.256   0.058   0.000
 O3   C6 #11     C5 #10     H9        7   3   1   5     0     136.770    -0.318   0.659  -1.407   0.308
 O3   C6 #11     C5 #10     H10       7   3   1   5     0    -105.350    -0.801   0.659  -1.407   0.308
 O3   C6 #11     O4 #13     H11       7   3   6  24     0      -7.088     1.693   1.662   6.152  -0.058
 O4   C6 #11     C5 #10     H9        6   3   1   5     0     -46.168    -0.283   0.000  -0.624   0.330
 O4   C6 #11     C5 #10     H10       6   3   1   5     0      71.712    -0.532   0.000  -0.624   0.330
 H1   C2 #4      N1 #5      H2        5   1  34  36     0    -155.866     0.090   0.000   0.000   0.259
 H1   C2 #4      N1 #5      H3        5   1  34  36     0      94.480     0.160   0.000   0.000   0.259
 H1   C2 #4      N1 #5      H4        5   1  34  36     0     -23.587     0.172   0.000   0.000   0.259
 H1   C2 #4      C3 #6      H5        5   1   1   5     0     -67.251    -0.971   0.284  -1.386   0.314
 H1   C2 #4      C3 #6      H6        5   1   1   5     0      50.728    -0.581   0.284  -1.386   0.314
 H7   C4 #9      C5 #10     H9        5   1   1   5     0     -58.692    -0.796   0.284  -1.386   0.314
 H7   C4 #9      C5 #10     H10       5   1   1   5     0     179.677     0.000   0.284  -1.386   0.314
 H8   C4 #9      C5 #10     H9        5   1   1   5     0    -176.144    -0.003   0.284  -1.386   0.314
 H8   C4 #9      C5 #10     H10       5   1   1   5     0      62.225    -0.876   0.284  -1.386   0.314

   TOTAL TORSION STRAIN ENERGY =    -5.6439


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

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
   -55.739    14.891    37.371   -22.480   -64.987    -5.644

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 N1 #5      O1 #1       3.640   -0.069    0.111   -0.180   51.813  3.767  0.072 
 N1 #5      O2 #2       2.496    4.463    6.510   -2.047   75.106  3.767  0.072 
 C3 #6      O1 #1       2.879    0.920    1.746   -0.826  -17.599  3.795  0.069 
 C3 #6      O2 #2       3.555   -0.054    0.157   -0.212  -14.302  3.795  0.069 
 S1 #7      O1 #1       3.653   -0.021    0.468   -0.489   18.562  4.075  0.120 
 S1 #7      O2 #2       4.024   -0.120    0.141   -0.261   16.871  4.075  0.120 
 S1 #7      C1 #3       3.357    0.775    1.881   -1.105  -15.234  4.198  0.129 
 S1 #7      N1 #5       3.099    2.232    3.989   -1.757   15.519  4.162  0.130 
 S2 #8      O1 #1       4.349   -0.105    0.052   -0.157   15.626  4.075  0.120 
 S2 #8      C1 #3       4.619   -0.101    0.037   -0.138  -14.820  4.198  0.129 
 S2 #8      C2 #4       4.326   -0.122    0.082   -0.205   -5.197  4.180  0.128 
 S2 #8      N1 #5       5.041   -0.063    0.010   -0.074   12.798  4.162  0.130 
 C4 #9      O1 #1       3.537   -0.051    0.167   -0.219  -19.164  3.795  0.069 
 C4 #9      C1 #3       4.230   -0.059    0.029   -0.088   16.169  3.961  0.068 
 C4 #9      C2 #4       4.535   -0.043    0.011   -0.054    6.614  3.938  0.068 
 C4 #9      C3 #6       3.618   -0.040    0.196   -0.235    3.592  3.938  0.068 
 C5 #10     O1 #1       3.564   -0.056    0.152   -0.208   -5.044  3.795  0.069 
 C5 #10     C1 #3       4.147   -0.063    0.038   -0.100    4.373  3.961  0.068 
 C5 #10     C3 #6       4.273   -0.056    0.023   -0.079    1.078  3.938  0.068 
 C5 #10     S1 #7       3.414    0.521    1.475   -0.955   -1.009  4.180  0.128 
 C6 #11     O1 #1       3.845   -0.068    0.063   -0.131  -50.563  3.823  0.068 
 C6 #11     S1 #7       4.793   -0.085    0.023   -0.108  -10.393  4.198  0.129 
 C6 #11     S2 #8       4.153   -0.129    0.148   -0.278   -8.980  4.198  0.129 
 O3 #12     S2 #8       4.634   -0.073    0.019   -0.091    9.294  4.040  0.113 
 O3 #12     C4 #9       2.818    1.000    1.843   -0.843  -11.386  3.747  0.067 
 O4 #13     C4 #9       3.671   -0.066    0.095   -0.162  -10.006  3.771  0.068 
 H1 #14     O1 #1       2.853    0.059    0.262   -0.203    0.000  3.368  0.034 
 H1 #14     O2 #2       2.850    0.061    0.265   -0.204    0.000  3.368  0.034 
 H1 #14     S1 #7       3.751   -0.040    0.080   -0.121    0.000  3.929  0.044 
 H2 #15     C1 #3       2.962   -0.007    0.125   -0.132   33.712  3.299  0.033 
 H2 #15     C3 #6       2.595    0.231    0.531   -0.300    9.745  3.276  0.033 
 H2 #15     S1 #7       2.525   -0.010    0.105   -0.115  -13.346  2.793  0.030 
 H2 #15     H1 #14      2.939   -0.019    0.011   -0.030    0.000  2.792  0.021 
 H3 #16     O2 #2       1.775    0.551    0.888   -0.337  -73.712  2.494  0.019 
 H3 #16     C1 #3       2.293    1.247    1.931   -0.685   43.330  3.299  0.033 
 H3 #16     C3 #6       3.265   -0.033    0.034   -0.068    7.776  3.276  0.033 
 H3 #16     H1 #14      2.523   -0.007    0.075   -0.082    0.000  2.792  0.021 
 H4 #17     C1 #3       3.331   -0.033    0.029   -0.061   30.034  3.299  0.033 
 H4 #17     C3 #6       3.084   -0.027    0.071   -0.098    8.225  3.276  0.033 
 H4 #17     H1 #14      2.299    0.072    0.222   -0.149    0.000  2.792  0.021 
 H5 #18     O1 #1       2.590    0.379    0.757   -0.378    0.000  3.368  0.034 
 H5 #18     C1 #3       2.768    0.345    0.665   -0.319    0.000  3.633  0.027 
 H5 #18     N1 #5       3.467   -0.029    0.042   -0.071    0.000  3.563  0.030 
 H5 #18     S2 #8       2.887    0.901    1.555   -0.654    0.000  3.929  0.044 
 H5 #18     C4 #9       3.107    0.025    0.171   -0.146    0.000  3.599  0.028 
 H5 #18     H1 #14      2.550    0.024    0.141   -0.116    0.000  2.970  0.022 
 H6 #19     C1 #3       3.506   -0.026    0.043   -0.069    0.000  3.633  0.027 
 H6 #19     N1 #5       2.808    0.226    0.505   -0.278    0.000  3.563  0.030 
 H6 #19     S2 #8       3.506   -0.004    0.183   -0.187    0.000  3.929  0.044 
 H6 #19     H1 #14      2.438    0.079    0.235   -0.156    0.000  2.970  0.022 
 H6 #19     H2 #15      2.896   -0.020    0.013   -0.033    0.000  2.792  0.021 
 H7 #20     O1 #1       2.790    0.104    0.338   -0.234    0.000  3.368  0.034 
 H7 #20     C1 #3       3.659   -0.027    0.025   -0.052    0.000  3.633  0.027 
 H7 #20     C3 #6       3.219   -0.004    0.113   -0.116    0.000  3.599  0.028 
 H7 #20     S1 #7       3.260    0.130    0.429   -0.299    0.000  3.929  0.044 
 H7 #20     C6 #11      2.743    0.392    0.730   -0.339    0.000  3.633  0.027 
 H7 #20     O3 #12      2.877    0.013    0.183   -0.170    0.000  3.280  0.036 
 H7 #20     H5 #18      2.473    0.058    0.200   -0.142    0.000  2.970  0.022 
 H8 #21     S1 #7       4.030   -0.043    0.032   -0.075    0.000  3.929  0.044 
 H8 #21     C6 #11      2.697    0.489    0.866   -0.378    0.000  3.633  0.027 
 H8 #21     O3 #12      2.650    0.180    0.469   -0.289    0.000  3.280  0.036 
 H9 #22     O1 #1       2.957    0.012    0.173   -0.161    0.000  3.368  0.034 
 H9 #22     C1 #3       3.298   -0.011    0.092   -0.103    0.000  3.633  0.027 
 H9 #22     C3 #6       3.776   -0.026    0.015   -0.041    0.000  3.599  0.028 
 H9 #22     S1 #7       2.944    0.703    1.280   -0.577    0.000  3.929  0.044 
 H9 #22     S2 #8       3.074    0.381    0.818   -0.437    0.000  3.929  0.044 
 H9 #22     O3 #12      3.182   -0.035    0.053   -0.088    0.000  3.280  0.036 
 H9 #22     O4 #13      2.515    0.492    0.923   -0.431    0.000  3.325  0.035 
 H9 #22     H7 #20      2.518    0.036    0.163   -0.126    0.000  2.970  0.022 
 H9 #22     H8 #21      3.072   -0.021    0.014   -0.035    0.000  2.970  0.022 
 H10 #23    S1 #7       3.750   -0.040    0.080   -0.121    0.000  3.929  0.044 
 H10 #23    S2 #8       3.005    0.533    1.039   -0.506    0.000  3.929  0.044 
 H10 #23    O3 #12      3.035   -0.024    0.096   -0.120    0.000  3.280  0.036 
 H10 #23    O4 #13      2.707    0.152    0.420   -0.268    0.000  3.325  0.035 
 H10 #23    H7 #20      3.084   -0.020    0.013   -0.034    0.000  2.970  0.022 
 H10 #23    H8 #21      2.521    0.035    0.161   -0.125    0.000  2.970  0.022 
 H11 #24    C5 #10      3.177   -0.032    0.049   -0.081    2.354  3.276  0.033 
 H11 #24    O3 #12      2.210   -0.007    0.067   -0.073  -31.413  2.443  0.019 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


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

 New Subject Molecule:
                                                                       9832115521

 
 
 New Structure Name/Conformational Index: CUVGAB

 RING  1 HAS   1 SUBRINGS
 SUBRING  1 has  0 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>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 P1 #1        25    O1 #2         6    O2 #3        32    O3 #4         6
 O4 #5         6    C1 #6         1    C2 #7         1    C3 #8         1
 C4 #9         1    C5 #10        1    C6 #11        1    H1 #12       24
 H3 #13       21    H4 #14       21    H21 #15       5    H22 #16       5
 H31 #17       5    H32 #18       5    H51 #19       5    H52 #20       5
 H53 #21       5    H61 #22       5    H62 #23       5    H63 #24       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 P1 #1       PO2    O1 #2       OPO    O2 #3       OP     O3 #4       OR  
 O4 #5       OR     C1 #6       CR     C2 #7       CR     C3 #8       CR  
 C4 #9       CR     C5 #10      CR     C6 #11      CR     H1 #12      HOP 
 H3 #13      HOR    H4 #14      HOR    H21 #15     HC     H22 #16     HC  
 H31 #17     HC     H32 #18     HC     H51 #19     HC     H52 #20     HC  
 H53 #21     HC     H61 #22     HC     H62 #23     HC     H63 #24     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 P1 #1      0.971    O1 #2     -0.771    O2 #3     -0.700    O3 #4     -0.680
 O4 #5     -0.680    C1 #6      0.280    C2 #7      0.000    C3 #8      0.000
 C4 #9      0.280    C5 #10     0.000    C6 #11     0.000    H1 #12     0.500
 H3 #13     0.400    H4 #14     0.400    H21 #15    0.000    H22 #16    0.000
 H31 #17    0.000    H32 #18    0.000    H51 #19    0.000    H52 #20    0.000
 H53 #21    0.000    H61 #22    0.000    H62 #23    0.000    H63 #24    0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 P1 #1      0.000    O1 #2      0.000    O2 #3      0.000    O3 #4      0.000
 O4 #5      0.000    C1 #6      0.000    C2 #7      0.000    C3 #8      0.000
 C4 #9      0.000    C5 #10     0.000    C6 #11     0.000    H1 #12     0.000
 H3 #13     0.000    H4 #14     0.000    H21 #15    0.000    H22 #16    0.000
 H31 #17    0.000    H32 #18    0.000    H51 #19    0.000    H52 #20    0.000
 H53 #21    0.000    H61 #22    0.000    H62 #23    0.000    H63 #24    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     78.85250
 
 Bond Stretching          1.57979
 Angle Bending           12.49731
 Out-of-Plane Bending     0.00000
 Stretch-Bend            -0.48799
 Bond Torsion
     Rotatable Bonds     -3.47291
     Ring Bonds           6.18960
     Total Torsion        2.71668
 Nonbonded
     vdW Repulsion       25.19179
     vdW Attraction     -18.88333
     Net vdW              6.30847
 Electrostatic           56.23825
 
     RMS gradient =  1.98E-03 Kcal/A
 OPTIMOL>  # anal
 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      O1 #2         25    6     0      1.617    1.630   -0.013     0.061     5.243
 P1 #1      O2 #3         25   32     0      1.496    1.510   -0.014     0.120     8.296
 P1 #1      C1 #6         25    1     0      1.817    1.810    0.007     0.010     2.980
 P1 #1      C4 #9         25    1     0      1.817    1.810    0.007     0.011     2.980
 O1 #2      H1 #12         6   24     0      0.980    0.981   -0.001     0.000     7.403
 O3 #4      C1 #6          6    1     0      1.440    1.418    0.022     0.169     5.047
 O3 #4      H3 #13         6   21     0      0.982    0.972    0.010     0.054     7.794
 O4 #5      C4 #9          6    1     0      1.437    1.418    0.019     0.132     5.047
 O4 #5      H4 #14         6   21     0      0.980    0.972    0.008     0.039     7.794
 C1 #6      C2 #7          1    1     0      1.541    1.508    0.033     0.310     4.258
 C1 #6      C5 #10         1    1     0      1.515    1.508    0.007     0.015     4.258
 C2 #7      C3 #8          1    1     0      1.542    1.508    0.034     0.334     4.258
 C2 #7      H21 #15        1    5     0      1.095    1.093    0.002     0.001     4.766
 C2 #7      H22 #16        1    5     0      1.096    1.093    0.003     0.004     4.766
 C3 #8      C4 #9          1    1     0      1.540    1.508    0.032     0.289     4.258
 C3 #8      H31 #17        1    5     0      1.096    1.093    0.003     0.003     4.766
 C3 #8      H32 #18        1    5     0      1.095    1.093    0.002     0.001     4.766
 C4 #9      C6 #11         1    1     0      1.516    1.508    0.008     0.018     4.258
 C5 #10     H51 #19        1    5     0      1.095    1.093    0.002     0.002     4.766
 C5 #10     H52 #20        1    5     0      1.094    1.093    0.001     0.001     4.766
 C5 #10     H53 #21        1    5     0      1.095    1.093    0.002     0.001     4.766
 C6 #11     H61 #22        1    5     0      1.095    1.093    0.002     0.002     4.766
 C6 #11     H62 #23        1    5     0      1.095    1.093    0.002     0.002     4.766
 C6 #11     H63 #24        1    5     0      1.094    1.093    0.001     0.000     4.766

      TOTAL BOND STRAIN ENERGY =     1.5798


 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   P1 #1      O2     6   25   32    0     112.829    109.688      3.141      0.317      1.501
 O1   P1 #1      C1     6   25    1    0     104.079     98.288      5.791      0.984      1.394
 O1   P1 #1      C4     6   25    1    0     107.454     98.288      9.166      2.403      1.394
 O2   P1 #1      C1    32   25    1    0     119.297    107.891     11.406      3.113      1.186
 O2   P1 #1      C4    32   25    1    0     114.647    107.891      6.756      1.131      1.186
 C1   P1 #1      C4     1   25    1    0      96.757     99.158     -2.401      0.138      1.072
 P1   O1 #2      H1    25    6   24    0     113.154    118.533     -5.379      0.399      0.607
 C1   O3 #4      H3     1    6   21    0     106.607    106.503      0.104      0.000      0.793
 C4   O4 #5      H4     1    6   21    0     107.334    106.503      0.831      0.012      0.793
 P1   C1 #6      O3    25    1    6    0     107.453    103.598      3.855      0.371      1.171
 P1   C1 #6      C2    25    1    1    0     104.724    112.356     -7.632      1.080      0.803
 P1   C1 #6      C5    25    1    1    0     114.756    112.356      2.400      0.100      0.803
 O3   C1 #6      C2     6    1    1    0     108.361    108.133      0.228      0.001      0.992
 O3   C1 #6      C5     6    1    1    0     108.452    108.133      0.319      0.002      0.992
 C2   C1 #6      C5     1    1    1    0     112.802    109.608      3.194      0.186      0.851
 C1   C2 #7      C3     1    1    1    0     106.733    109.608     -2.875      0.157      0.851
 C1   C2 #7      H21    1    1    5    0     111.763    110.549      1.214      0.020      0.636
 C1   C2 #7      H22    1    1    5    0     110.486    110.549     -0.063      0.000      0.636
 C3   C2 #7      H21    1    1    5    0     110.187    110.549     -0.362      0.002      0.636
 C3   C2 #7      H22    1    1    5    0     109.087    110.549     -1.462      0.030      0.636
 H21  C2 #7      H22    5    1    5    0     108.552    108.836     -0.284      0.001      0.516
 C2   C3 #8      C4     1    1    1    0     106.585    109.608     -3.023      0.174      0.851
 C2   C3 #8      H31    1    1    5    0     109.145    110.549     -1.404      0.028      0.636
 C2   C3 #8      H32    1    1    5    0     110.167    110.549     -0.382      0.002      0.636
 C4   C3 #8      H31    1    1    5    0     110.518    110.549     -0.031      0.000      0.636
 C4   C3 #8      H32    1    1    5    0     111.763    110.549      1.214      0.020      0.636
 H31  C3 #8      H32    5    1    5    0     108.630    108.836     -0.206      0.000      0.516
 P1   C4 #9      O4    25    1    6    0     106.717    103.598      3.119      0.244      1.171
 P1   C4 #9      C3    25    1    1    0     104.689    112.356     -7.667      1.090      0.803
 P1   C4 #9      C6    25    1    1    0     115.409    112.356      3.053      0.161      0.803
 O4   C4 #9      C3     6    1    1    0     108.690    108.133      0.557      0.007      0.992
 O4   C4 #9      C6     6    1    1    0     108.125    108.133     -0.008      0.000      0.992
 C3   C4 #9      C6     1    1    1    0     112.885    109.608      3.277      0.196      0.851
 C1   C5 #10     H51    1    1    5    0     110.323    110.549     -0.226      0.001      0.636
 C1   C5 #10     H52    1    1    5    0     111.355    110.549      0.806      0.009      0.636
 C1   C5 #10     H53    1    1    5    0     111.153    110.549      0.604      0.005      0.636
 H51  C5 #10     H52    5    1    5    0     107.868    108.836     -0.968      0.011      0.516
 H51  C5 #10     H53    5    1    5    0     107.058    108.836     -1.778      0.036      0.516
 H52  C5 #10     H53    5    1    5    0     108.931    108.836      0.095      0.000      0.516
 C4   C6 #11     H61    1    1    5    0     111.091    110.549      0.542      0.004      0.636
 C4   C6 #11     H62    1    1    5    0     110.328    110.549     -0.221      0.001      0.636
 C4   C6 #11     H63    1    1    5    0     111.552    110.549      1.003      0.014      0.636
 H61  C6 #11     H62    5    1    5    0     107.061    108.836     -1.775      0.036      0.516
 H61  C6 #11     H63    5    1    5    0     108.765    108.836     -0.071      0.000      0.516
 H62  C6 #11     H63    5    1    5    0     107.884    108.836     -0.952      0.010      0.516

     TOTAL ANGLE STRAIN ENERGY =    12.4973


 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   P1 #1      O2     6   25   32    0     112.829      3.141     -0.013     -0.030      0.300
 O2   P1 #1      O1    32   25    6    0     112.829      3.141     -0.014     -0.033      0.300
 O1   P1 #1      C1     6   25    1    0     104.079      5.791     -0.013     -0.055      0.300
 C1   P1 #1      O1     1   25    6    0     104.079      5.791      0.007      0.030      0.300
 O1   P1 #1      C4     6   25    1    0     107.454      9.166     -0.013     -0.087      0.300
 C4   P1 #1      O1     1   25    6    0     107.454      9.166      0.007      0.050      0.300
 O2   P1 #1      C1    32   25    1    0     119.297     11.406     -0.014     -0.120      0.300
 C1   P1 #1      O2     1   25   32    0     119.297     11.406      0.007      0.058      0.300
 O2   P1 #1      C4    32   25    1    0     114.647      6.756     -0.014     -0.071      0.300
 C4   P1 #1      O2     1   25   32    0     114.647      6.756      0.007      0.037      0.300
 C1   P1 #1      C4     1   25    1    0      96.757     -2.401      0.007     -0.012      0.300
 C4   P1 #1      C1     1   25    1    0      96.757     -2.401      0.007     -0.013      0.300
 P1   O1 #2      H1    25    6   24    0     113.154     -5.379     -0.013      0.060      0.350
 H1   O1 #2      P1    24    6   25    0     113.154     -5.379     -0.001      0.001      0.050
 C1   O3 #4      H3     1    6   21    0     106.607      0.104      0.022      0.001      0.256
 H3   O3 #4      C1    21    6    1    0     106.607      0.104      0.010      0.000      0.143
 C4   O4 #5      H4     1    6   21    0     107.334      0.831      0.019      0.010      0.256
 H4   O4 #5      C4    21    6    1    0     107.334      0.831      0.008      0.002      0.143
 P1   C1 #6      O3    25    1    6    0     107.453      3.855      0.007      0.033      0.500
 O3   C1 #6      P1     6    1   25    0     107.453      3.855      0.022      0.064      0.300
 P1   C1 #6      C2    25    1    1    0     104.724     -7.632      0.007     -0.065      0.500
 C2   C1 #6      P1     1    1   25    0     104.724     -7.632      0.033     -0.189      0.300
 P1   C1 #6      C5    25    1    1    0     114.756      2.400      0.007      0.020      0.500
 C5   C1 #6      P1     1    1   25    0     114.756      2.400      0.007      0.013      0.300
 O3   C1 #6      C2     6    1    1    0     108.361      0.228      0.022      0.005      0.417
 C2   C1 #6      O3     1    1    6    0     108.361      0.228      0.033      0.003      0.173
 O3   C1 #6      C5     6    1    1    0     108.452      0.319      0.022      0.007      0.417
 C5   C1 #6      O3     1    1    6    0     108.452      0.319      0.007      0.001      0.173
 C2   C1 #6      C5     1    1    1    0     112.802      3.194      0.033      0.054      0.206
 C5   C1 #6      C2     1    1    1    0     112.802      3.194      0.007      0.012      0.206
 C1   C2 #7      C3     1    1    1    0     106.733     -2.875      0.033     -0.049      0.206
 C3   C2 #7      C1     1    1    1    0     106.733     -2.875      0.034     -0.051      0.206
 C1   C2 #7      H21    1    1    5    0     111.763      1.214      0.033      0.023      0.227
 H21  C2 #7      C1     5    1    1    0     111.763      1.214      0.002      0.000      0.070
 C1   C2 #7      H22    1    1    5    0     110.486     -0.063      0.033     -0.001      0.227
 H22  C2 #7      C1     5    1    1    0     110.486     -0.063      0.003      0.000      0.070
 C3   C2 #7      H21    1    1    5    0     110.187     -0.362      0.034     -0.007      0.227
 H21  C2 #7      C3     5    1    1    0     110.187     -0.362      0.002      0.000      0.070
 C3   C2 #7      H22    1    1    5    0     109.087     -1.462      0.034     -0.028      0.227
 H22  C2 #7      C3     5    1    1    0     109.087     -1.462      0.003     -0.001      0.070
 H21  C2 #7      H22    5    1    5    0     108.552     -0.284      0.002      0.000      0.115
 H22  C2 #7      H21    5    1    5    0     108.552     -0.284      0.003      0.000      0.115
 C2   C3 #8      C4     1    1    1    0     106.585     -3.023      0.034     -0.053      0.206
 C4   C3 #8      C2     1    1    1    0     106.585     -3.023      0.032     -0.050      0.206
 C2   C3 #8      H31    1    1    5    0     109.145     -1.404      0.034     -0.027      0.227
 H31  C3 #8      C2     5    1    1    0     109.145     -1.404      0.003     -0.001      0.070
 C2   C3 #8      H32    1    1    5    0     110.167     -0.382      0.034     -0.007      0.227
 H32  C3 #8      C2     5    1    1    0     110.167     -0.382      0.002      0.000      0.070
 C4   C3 #8      H31    1    1    5    0     110.518     -0.031      0.032     -0.001      0.227
 H31  C3 #8      C4     5    1    1    0     110.518     -0.031      0.003      0.000      0.070
 C4   C3 #8      H32    1    1    5    0     111.763      1.214      0.032      0.022      0.227
 H32  C3 #8      C4     5    1    1    0     111.763      1.214      0.002      0.000      0.070
 H31  C3 #8      H32    5    1    5    0     108.630     -0.206      0.003      0.000      0.115
 H32  C3 #8      H31    5    1    5    0     108.630     -0.206      0.002      0.000      0.115
 P1   C4 #9      O4    25    1    6    0     106.717      3.119      0.007      0.028      0.500
 O4   C4 #9      P1     6    1   25    0     106.717      3.119      0.019      0.046      0.300
 P1   C4 #9      C3    25    1    1    0     104.689     -7.667      0.007     -0.070      0.500
 C3   C4 #9      P1     1    1   25    0     104.689     -7.667      0.032     -0.183      0.300
 P1   C4 #9      C6    25    1    1    0     115.409      3.053      0.007      0.028      0.500
 C6   C4 #9      P1     1    1   25    0     115.409      3.053      0.008      0.018      0.300
 O4   C4 #9      C3     6    1    1    0     108.690      0.557      0.019      0.011      0.417
 C3   C4 #9      O4     1    1    6    0     108.690      0.557      0.032      0.008      0.173
 O4   C4 #9      C6     6    1    1    0     108.125     -0.008      0.019      0.000      0.417
 C6   C4 #9      O4     1    1    6    0     108.125     -0.008      0.008      0.000      0.173
 C3   C4 #9      C6     1    1    1    0     112.885      3.277      0.032      0.054      0.206
 C6   C4 #9      C3     1    1    1    0     112.885      3.277      0.008      0.013      0.206
 C1   C5 #10     H51    1    1    5    0     110.323     -0.226      0.007     -0.001      0.227
 H51  C5 #10     C1     5    1    1    0     110.323     -0.226      0.002      0.000      0.070
 C1   C5 #10     H52    1    1    5    0     111.355      0.806      0.007      0.003      0.227
 H52  C5 #10     C1     5    1    1    0     111.355      0.806      0.001      0.000      0.070
 C1   C5 #10     H53    1    1    5    0     111.153      0.604      0.007      0.002      0.227
 H53  C5 #10     C1     5    1    1    0     111.153      0.604      0.002      0.000      0.070
 H51  C5 #10     H52    5    1    5    0     107.868     -0.968      0.002     -0.001      0.115
 H52  C5 #10     H51    5    1    5    0     107.868     -0.968      0.001      0.000      0.115
 H51  C5 #10     H53    5    1    5    0     107.058     -1.778      0.002     -0.001      0.115
 H53  C5 #10     H51    5    1    5    0     107.058     -1.778      0.002     -0.001      0.115
 H52  C5 #10     H53    5    1    5    0     108.931      0.095      0.001      0.000      0.115
 H53  C5 #10     H52    5    1    5    0     108.931      0.095      0.002      0.000      0.115
 C4   C6 #11     H61    1    1    5    0     111.091      0.542      0.008      0.002      0.227
 H61  C6 #11     C4     5    1    1    0     111.091      0.542      0.002      0.000      0.070
 C4   C6 #11     H62    1    1    5    0     110.328     -0.221      0.008     -0.001      0.227
 H62  C6 #11     C4     5    1    1    0     110.328     -0.221      0.002      0.000      0.070
 C4   C6 #11     H63    1    1    5    0     111.552      1.003      0.008      0.004      0.227
 H63  C6 #11     C4     5    1    1    0     111.552      1.003      0.001      0.000      0.070
 H61  C6 #11     H62    5    1    5    0     107.061     -1.775      0.002     -0.001      0.115
 H62  C6 #11     H61    5    1    5    0     107.061     -1.775      0.002     -0.001      0.115
 H61  C6 #11     H63    5    1    5    0     108.765     -0.071      0.002      0.000      0.115
 H63  C6 #11     H61    5    1    5    0     108.765     -0.071      0.001      0.000      0.115
 H62  C6 #11     H63    5    1    5    0     107.884     -0.952      0.002     -0.001      0.115
 H63  C6 #11     H62    5    1    5    0     107.884     -0.952      0.001      0.000      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.4880


 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 #6      O3 #4      H3       25   1   6  21     0      20.680     0.147   0.000   0.000   0.200
 P1   C1 #6      C2 #7      C3       25   1   1   1     5      36.678     0.388   0.200  -0.800   1.500
 P1   C1 #6      C2 #7      H21      25   1   1   5     0     157.211     0.093   0.000   0.000   0.295
 P1   C1 #6      C2 #7      H22      25   1   1   5     0     -81.801     0.086   0.000   0.000   0.295
 P1   C1 #6      C5 #10     H51      25   1   1   5     0     -60.583     0.000   0.000   0.000   0.295
 P1   C1 #6      C5 #10     H52      25   1   1   5     0      59.161     0.000   0.000   0.000   0.295
 P1   C1 #6      C5 #10     H53      25   1   1   5     0    -179.184     0.000   0.000   0.000   0.295
 P1   C4 #9      O4 #5      H4       25   1   6  21     0      34.630     0.076   0.000   0.000   0.200
 P1   C4 #9      C3 #8      C2       25   1   1   1     5      37.298     0.356   0.200  -0.800   1.500
 P1   C4 #9      C3 #8      H31      25   1   1   5     0     -81.180     0.082   0.000   0.000   0.295
 P1   C4 #9      C3 #8      H32      25   1   1   5     0     157.711     0.090   0.000   0.000   0.295
 P1   C4 #9      C6 #11     H61      25   1   1   5     0    -177.218     0.002   0.000   0.000   0.295
 P1   C4 #9      C6 #11     H62      25   1   1   5     0     -58.649     0.000   0.000   0.000   0.295
 P1   C4 #9      C6 #11     H63      25   1   1   5     0      61.246     0.000   0.000   0.000   0.295
 O1   P1 #1      C1 #6      O3        6  25   1   6     0      -7.882     0.287   0.000   0.000   0.300
 O1   P1 #1      C1 #6      C2        6  25   1   1     0    -122.971     0.298   0.000   0.000   0.300
 O1   P1 #1      C1 #6      C5        6  25   1   1     0     112.805     0.289   0.000   0.000   0.300
 O1   P1 #1      C4 #9      O4        6  25   1   6     0    -151.716     0.137   0.000   0.000   0.300
 O1   P1 #1      C4 #9      C3        6  25   1   1     0      93.157     0.175   0.000   0.000   0.300
 O1   P1 #1      C4 #9      C6        6  25   1   1     0     -31.565     0.138   0.000   0.000   0.300
 O2   P1 #1      O1 #2      H1       32  25   6  24     0     -41.803    -6.561  -5.891  -3.332   0.290
 O2   P1 #1      C1 #6      O3       32  25   1   6     0    -134.707     0.258   0.000   0.000   0.300
 O2   P1 #1      C1 #6      C2       32  25   1   1     0     110.203     0.458   0.000   0.288   0.218
 O2   P1 #1      C1 #6      C5       32  25   1   1     0     -14.021     0.207   0.000   0.288   0.218
 O2   P1 #1      C4 #9      O4       32  25   1   6     0     -25.436     0.186   0.000   0.000   0.300
 O2   P1 #1      C4 #9      C3       32  25   1   1     0    -140.564     0.277   0.000   0.288   0.218
 O2   P1 #1      C4 #9      C6       32  25   1   1     0      94.714     0.422   0.000   0.288   0.218
 O3   C1 #6      P1 #1      C4        6   1  25   1     0     102.062     0.239   0.000   0.000   0.300
 O3   C1 #6      C2 #7      C3        6   1   1   1     0     -77.775     1.357  -0.688   1.757   0.477
 O3   C1 #6      C2 #7      H21       6   1   1   5     0      42.757    -0.020  -0.654   1.072   0.279
 O3   C1 #6      C2 #7      H22       6   1   1   5     0     163.745     0.118  -0.654   1.072   0.279
 O3   C1 #6      C5 #10     H51       6   1   1   5     0      59.552     0.304  -0.654   1.072   0.279
 O3   C1 #6      C5 #10     H52       6   1   1   5     0     179.296     0.000  -0.654   1.072   0.279
 O3   C1 #6      C5 #10     H53       6   1   1   5     0     -59.050     0.293  -0.654   1.072   0.279
 O4   C4 #9      P1 #1      C1        6   1  25   1     0     101.184     0.233   0.000   0.000   0.300
 O4   C4 #9      C3 #8      C2        6   1   1   1     0     -76.442     1.319  -0.688   1.757   0.477
 O4   C4 #9      C3 #8      H31       6   1   1   5     0     165.079     0.100  -0.654   1.072   0.279
 O4   C4 #9      C3 #8      H32       6   1   1   5     0      43.970     0.001  -0.654   1.072   0.279
 O4   C4 #9      C6 #11     H61       6   1   1   5     0     -57.840     0.268  -0.654   1.072   0.279
 O4   C4 #9      C6 #11     H62       6   1   1   5     0      60.729     0.329  -0.654   1.072   0.279
 O4   C4 #9      C6 #11     H63       6   1   1   5     0    -179.376     0.000  -0.654   1.072   0.279
 C1   P1 #1      O1 #2      H1        1  25   6  24     0    -172.567     0.024   0.000   0.000   0.650
 C1   P1 #1      C4 #9      C3        1  25   1   1     5     -13.943     0.219   0.000   0.000   0.251
 C1   P1 #1      C4 #9      C6        1  25   1   1     0    -138.665     0.091   0.000  -0.207   0.232
 C1   C2 #7      C3 #8      C4        1   1   1   1     5     -49.005    -0.102   0.144  -0.547   1.126
 C1   C2 #7      C3 #8      H31       1   1   1   5     0      70.369    -0.113   0.639  -0.630   0.264
 C1   C2 #7      C3 #8      H32       1   1   1   5     0    -170.438     0.003   0.639  -0.630   0.264
 C2   C1 #6      P1 #1      C4        1   1  25   1     5     -13.027     0.223   0.000   0.000   0.251
 C2   C1 #6      O3 #4      H3        1   1   6  21     0     133.328     0.352   0.000   0.270   0.237
 C2   C1 #6      C5 #10     H51       1   1   1   5     0     179.585     0.000   0.639  -0.630   0.264
 C2   C1 #6      C5 #10     H52       1   1   1   5     0     -60.671    -0.003   0.639  -0.630   0.264
 C2   C1 #6      C5 #10     H53       1   1   1   5     0      60.983    -0.007   0.639  -0.630   0.264
 C2   C3 #8      C4 #9      C6        1   1   1   1     0     163.606     0.114   0.103   0.681   0.332
 C3   C2 #7      C1 #6      C5        1   1   1   1     0     162.139     0.134   0.103   0.681   0.332
 C3   C4 #9      O4 #5      H4        1   1   6  21     0     147.032     0.217   0.000   0.270   0.237
 C3   C4 #9      C6 #11     H61       1   1   1   5     0      62.436    -0.027   0.639  -0.630   0.264
 C3   C4 #9      C6 #11     H62       1   1   1   5     0    -178.995     0.000   0.639  -0.630   0.264
 C3   C4 #9      C6 #11     H63       1   1   1   5     0     -59.100     0.020   0.639  -0.630   0.264
 C4   P1 #1      O1 #2      H1        1  25   6  24     0      85.545     0.250   0.000   0.000   0.650
 C4   P1 #1      C1 #6      C5        1  25   1   1     0    -137.252     0.092   0.000  -0.207   0.232
 C4   C3 #8      C2 #7      H21       1   1   1   5     0    -170.541     0.003   0.639  -0.630   0.264
 C4   C3 #8      C2 #7      H22       1   1   1   5     0      70.385    -0.113   0.639  -0.630   0.264
 C5   C1 #6      O3 #4      H3        1   1   6  21     0    -103.906     0.452   0.000   0.270   0.237
 C5   C1 #6      C2 #7      H21       1   1   1   5     0     -77.328    -0.159   0.639  -0.630   0.264
 C5   C1 #6      C2 #7      H22       1   1   1   5     0      43.660     0.296   0.639  -0.630   0.264
 C6   C4 #9      O4 #5      H4        1   1   6  21     0     -90.100     0.389   0.000   0.270   0.237
 C6   C4 #9      C3 #8      H31       1   1   1   5     0      45.127     0.267   0.639  -0.630   0.264
 C6   C4 #9      C3 #8      H32       1   1   1   5     0     -75.982    -0.153   0.639  -0.630   0.264
 H21  C2 #7      C3 #8      H31       5   1   1   5     0     -51.167    -0.593   0.284  -1.386   0.314
 H21  C2 #7      C3 #8      H32       5   1   1   5     0      68.026    -0.983   0.284  -1.386   0.314
 H22  C2 #7      C3 #8      H31       5   1   1   5     0    -170.241    -0.018   0.284  -1.386   0.314
 H22  C2 #7      C3 #8      H32       5   1   1   5     0     -51.048    -0.590   0.284  -1.386   0.314

   TOTAL TORSION STRAIN ENERGY =     2.7167


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

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    59.074     6.308    25.192   -18.883    56.238    -3.473

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 O3 #4      O1 #2       2.657    1.257    2.268   -1.010   48.248  3.558  0.076 
 O3 #4      O2 #3       3.872   -0.064    0.029   -0.093   30.223  3.590  0.076 
 O4 #5      O1 #2       3.923   -0.059    0.021   -0.080   32.871  3.558  0.076 
 O4 #5      O2 #3       2.918    0.340    0.925   -0.585   39.949  3.590  0.076 
 C1 #6      O4 #5       3.477   -0.043    0.188   -0.231  -13.445  3.771  0.068 
 C2 #7      O1 #2       3.741   -0.068    0.075   -0.143    0.000  3.771  0.068 
 C2 #7      O2 #3       3.730   -0.069    0.086   -0.155    0.000  3.795  0.069 
 C2 #7      O4 #5       3.009    0.423    1.011   -0.588    0.000  3.771  0.068 
 C3 #8      O1 #2       3.479   -0.043    0.187   -0.230    0.000  3.771  0.068 
 C3 #8      O2 #3       3.900   -0.067    0.049   -0.115    0.000  3.795  0.069 
 C3 #8      O3 #4       3.023    0.388    0.959   -0.570    0.000  3.771  0.068 
 C4 #9      O3 #4       3.499   -0.047    0.174   -0.221  -13.361  3.771  0.068 
 C5 #10     O1 #2       3.758   -0.068    0.071   -0.139    0.000  3.771  0.068 
 C5 #10     O2 #3       3.201    0.134    0.552   -0.418    0.000  3.795  0.069 
 C5 #10     C3 #8       3.831   -0.066    0.096   -0.162    0.000  3.938  0.068 
 C5 #10     C4 #9       3.987   -0.067    0.058   -0.125    0.000  3.938  0.068 
 C6 #11     O1 #2       3.062    0.309    0.834   -0.526    0.000  3.771  0.068 
 C6 #11     O2 #3       3.686   -0.067    0.100   -0.167    0.000  3.795  0.069 
 C6 #11     C1 #6       4.004   -0.067    0.055   -0.122    0.000  3.938  0.068 
 C6 #11     C2 #7       3.834   -0.066    0.095   -0.162    0.000  3.938  0.068 
 H1 #12     C4 #9       3.173   -0.032    0.050   -0.081   10.819  3.276  0.033 
 H1 #12     C6 #11      3.103   -0.029    0.066   -0.094    0.000  3.276  0.033 
 H3 #13     P1 #1       2.443    0.731    1.463   -0.732   38.802  3.174  0.067 
 H3 #13     O1 #2       1.923    0.173    0.364   -0.191  -51.931  2.469  0.019 
 H3 #13     C2 #7       3.127   -0.030    0.060   -0.090    0.000  3.276  0.033 
 H3 #13     C3 #8       3.418   -0.031    0.019   -0.050    0.000  3.276  0.033 
 H3 #13     C4 #9       3.539   -0.028    0.012   -0.040   10.364  3.276  0.033 
 H3 #13     C5 #10      2.905    0.002    0.147   -0.145    0.000  3.276  0.033 
 H4 #14     P1 #1       2.509    0.486    1.103   -0.617   37.802  3.174  0.067 
 H4 #14     O2 #3       2.296   -0.011    0.053   -0.064  -39.638  2.494  0.019 
 H4 #14     C2 #7       3.562   -0.027    0.011   -0.038    0.000  3.276  0.033 
 H4 #14     C3 #8       3.199   -0.033    0.045   -0.077    0.000  3.276  0.033 
 H4 #14     C6 #11      2.793    0.047    0.234   -0.187    0.000  3.276  0.033 
 H21 #15    P1 #1       3.636   -0.055    0.031   -0.086    0.000  3.449  0.061 
 H21 #15    O3 #4       2.574    0.354    0.726   -0.371    0.000  3.325  0.035 
 H21 #15    C4 #9       3.434   -0.025    0.051   -0.076    0.000  3.599  0.028 
 H21 #15    C5 #10      2.964    0.096    0.295   -0.198    0.000  3.599  0.028 
 H22 #16    P1 #1       3.053    0.007    0.275   -0.268    0.000  3.449  0.061 
 H22 #16    O3 #4       3.358   -0.035    0.031   -0.066    0.000  3.325  0.035 
 H22 #16    O4 #5       2.751    0.109    0.351   -0.242    0.000  3.325  0.035 
 H22 #16    C4 #9       2.775    0.298    0.601   -0.303    0.000  3.599  0.028 
 H22 #16    C5 #10      2.690    0.456    0.825   -0.369    0.000  3.599  0.028 
 H31 #17    P1 #1       3.046    0.010    0.283   -0.272    0.000  3.449  0.061 
 H31 #17    O1 #2       3.344   -0.035    0.033   -0.068    0.000  3.325  0.035 
 H31 #17    O3 #4       2.770    0.094    0.325   -0.231    0.000  3.325  0.035 
 H31 #17    O4 #5       3.361   -0.035    0.031   -0.066    0.000  3.325  0.035 
 H31 #17    C1 #6       2.779    0.292    0.592   -0.300    0.000  3.599  0.028 
 H31 #17    C6 #11      2.701    0.432    0.792   -0.360    0.000  3.599  0.028 
 H31 #17    H21 #15     2.448    0.073    0.225   -0.152    0.000  2.970  0.022 
 H31 #17    H22 #16     3.061   -0.021    0.015   -0.035    0.000  2.970  0.022 
 H32 #18    P1 #1       3.636   -0.055    0.031   -0.086    0.000  3.449  0.061 
 H32 #18    O4 #5       2.586    0.331    0.691   -0.360    0.000  3.325  0.035 
 H32 #18    C1 #6       3.437   -0.026    0.050   -0.076    0.000  3.599  0.028 
 H32 #18    C6 #11      2.953    0.103    0.306   -0.203    0.000  3.599  0.028 
 H32 #18    H21 #15     2.569    0.018    0.129   -0.111    0.000  2.970  0.022 
 H32 #18    H22 #16     2.446    0.074    0.227   -0.152    0.000  2.970  0.022 
 H51 #19    P1 #1       3.028    0.021    0.304   -0.283    0.000  3.449  0.061 
 H51 #19    O1 #2       3.639   -0.028    0.011   -0.039    0.000  3.325  0.035 
 H51 #19    O2 #3       3.199   -0.030    0.066   -0.097    0.000  3.368  0.034 
 H51 #19    O3 #4       2.651    0.222    0.529   -0.307    0.000  3.325  0.035 
 H51 #19    C2 #7       3.493   -0.027    0.041   -0.068    0.000  3.599  0.028 
 H51 #19    H3 #13      2.851   -0.021    0.016   -0.037    0.000  2.792  0.021 
 H52 #20    P1 #1       3.031    0.019    0.300   -0.281    0.000  3.449  0.061 
 H52 #20    O2 #3       3.010   -0.004    0.140   -0.143    0.000  3.368  0.034 
 H52 #20    O3 #4       3.362   -0.035    0.031   -0.066    0.000  3.325  0.035 
 H52 #20    C2 #7       2.818    0.237    0.511   -0.274    0.000  3.599  0.028 
 H52 #20    H22 #16     2.524    0.034    0.158   -0.124    0.000  2.970  0.022 
 H53 #21    P1 #1       3.777   -0.048    0.019   -0.067    0.000  3.449  0.061 
 H53 #21    O3 #4       2.659    0.211    0.511   -0.301    0.000  3.325  0.035 
 H53 #21    C2 #7       2.818    0.237    0.512   -0.274    0.000  3.599  0.028 
 H53 #21    H21 #15     2.824   -0.019    0.041   -0.060    0.000  2.970  0.022 
 H53 #21    H22 #16     2.984   -0.022    0.020   -0.042    0.000  2.970  0.022 
 H61 #22    P1 #1       3.785   -0.048    0.018   -0.066    0.000  3.449  0.061 
 H61 #22    O4 #5       2.642    0.235    0.549   -0.314    0.000  3.325  0.035 
 H61 #22    C3 #8       2.830    0.222    0.489   -0.267    0.000  3.599  0.028 
 H61 #22    H31 #17     3.022   -0.021    0.017   -0.039    0.000  2.970  0.022 
 H61 #22    H32 #18     2.822   -0.019    0.041   -0.060    0.000  2.970  0.022 
 H62 #23    P1 #1       3.026    0.022    0.306   -0.284    0.000  3.449  0.061 
 H62 #23    O1 #2       3.189   -0.033    0.060   -0.093    0.000  3.325  0.035 
 H62 #23    O2 #3       3.483   -0.033    0.022   -0.055    0.000  3.368  0.034 
 H62 #23    O4 #5       2.653    0.219    0.524   -0.305    0.000  3.325  0.035 
 H62 #23    C3 #8       3.494   -0.027    0.041   -0.068    0.000  3.599  0.028 
 H62 #23    H1 #12      2.913   -0.020    0.012   -0.032    0.000  2.792  0.021 
 H62 #23    H4 #14      2.690   -0.020    0.034   -0.054    0.000  2.792  0.021 
 H63 #24    P1 #1       3.066    0.001    0.262   -0.261    0.000  3.449  0.061 
 H63 #24    O1 #2       2.757    0.104    0.343   -0.239    0.000  3.325  0.035 
 H63 #24    O4 #5       3.358   -0.035    0.031   -0.066    0.000  3.325  0.035 
 H63 #24    C3 #8       2.810    0.247    0.526   -0.279    0.000  3.599  0.028 
 H63 #24    H1 #12      2.813   -0.021    0.019   -0.040    0.000  2.792  0.021 
 H63 #24    H31 #17     2.522    0.035    0.160   -0.125    0.000  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


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

 New Subject Molecule:
                                                                       9832115521

 
 
 New Structure Name/Conformational Index: CUVJOS
 
 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>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 N1 #1         8    N2 #2        34    C3 #3         1    H11 #4       23
 H21 #5       23    H12 #6       36    H22 #7       36    H13 #8        5
 H23 #9        5    H33 #10       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 N1 #1       NR     N2 #2       NR+    C3 #3       CR     H11 #4      HNR 
 H21 #5      HNR    H12 #6      HNR+   H22 #7      HNR+   H13 #8      HC  
 H23 #9      HC     H33 #10     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 N1 #1     -0.482    N2 #2     -0.641    C3 #3      0.503    H11 #4     0.360
 H21 #5     0.360    H12 #6     0.450    H22 #7     0.450    H13 #8     0.000
 H23 #9     0.000    H33 #10    0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 N1 #1      0.000    N2 #2      1.000    C3 #3      0.000    H11 #4     0.000
 H21 #5     0.000    H12 #6     0.000    H22 #7     0.000    H13 #8     0.000
 H23 #9     0.000    H33 #10    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     97.11218
 
 Bond Stretching          0.80728
 Angle Bending            1.87584
 Out-of-Plane Bending     0.00000
 Stretch-Bend             0.71259
 Bond Torsion
     Rotatable Bonds      0.04201
     Ring Bonds           0.00000
     Total Torsion        0.04201
 Nonbonded
     vdW Repulsion        3.73391
     vdW Attraction      -2.22565
     Net vdW              1.50826
 Electrostatic           92.16619
 
     RMS gradient =  7.49E-03 Kcal/A
 OPTIMOL>  # anal
 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      N2 #2          8   34     0      1.432    1.386    0.046     0.526     3.775
 N1 #1      H11 #4         8   23     0      1.030    1.019    0.011     0.057     6.490
 N1 #1      H21 #5         8   23     0      1.030    1.019    0.011     0.056     6.490
 N2 #2      C3 #3         34    1     0      1.500    1.480    0.020     0.103     3.844
 N2 #2      H12 #6        34   36     0      1.036    1.028    0.008     0.028     6.163
 N2 #2      H22 #7        34   36     0      1.037    1.028    0.009     0.036     6.163
 C3 #3      H13 #8         1    5     0      1.093    1.093    0.000     0.000     4.766
 C3 #3      H23 #9         1    5     0      1.093    1.093    0.000     0.000     4.766
 C3 #3      H33 #10        1    5     0      1.092    1.093   -0.001     0.000     4.766

      TOTAL BOND STRAIN ENERGY =     0.8073


 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
 -------------------------------------------------------------------------------------------------
 N2   N1 #1      H11   34    8   23    0     113.892    109.000      4.892      0.409      0.808
 N2   N1 #1      H21   34    8   23    0     114.179    109.000      5.179      0.458      0.808
 H11  N1 #1      H21   23    8   23    0     105.063    105.998     -0.935      0.011      0.595
 N1   N2 #2      C3     8   34    1    0     109.376    106.399      2.977      0.253      1.330
 N1   N2 #2      H12    8   34   36    0     112.771    109.753      3.018      0.156      0.796
 N1   N2 #2      H22    8   34   36    0     110.774    109.753      1.021      0.018      0.796
 C3   N2 #2      H12    1   34   36    0     109.782    111.206     -1.424      0.026      0.576
 C3   N2 #2      H22    1   34   36    0     107.829    111.206     -3.377      0.147      0.576
 H12  N2 #2      H22   36   34   36    0     106.158    107.787     -1.629      0.034      0.578
 N2   C3 #3      H13   34    1    5    0     108.563    106.224      2.339      0.103      0.872
 N2   C3 #3      H23   34    1    5    0     108.477    106.224      2.253      0.096      0.872
 N2   C3 #3      H33   34    1    5    0     107.032    106.224      0.808      0.012      0.872
 H13  C3 #3      H23    5    1    5    0     111.785    108.836      2.949      0.096      0.516
 H13  C3 #3      H33    5    1    5    0     110.426    108.836      1.590      0.028      0.516
 H23  C3 #3      H33    5    1    5    0     110.402    108.836      1.566      0.027      0.516

     TOTAL ANGLE STRAIN ENERGY =     1.8758


 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
 -------------------------------------------------------------------------------------------------
 N2   N1 #1      H11   34    8   23    0     113.892      4.892      0.046      0.170      0.300
 H11  N1 #1      N2    23    8   34    0     113.892      4.892      0.011      0.014      0.100
 N2   N1 #1      H21   34    8   23    0     114.179      5.179      0.046      0.180      0.300
 H21  N1 #1      N2    23    8   34    0     114.179      5.179      0.011      0.014      0.100
 H11  N1 #1      H21   23    8   23    0     105.063     -0.935      0.011     -0.005      0.190
 H21  N1 #1      H11   23    8   23    0     105.063     -0.935      0.011     -0.005      0.190
 N1   N2 #2      C3     8   34    1    0     109.376      2.977      0.046      0.103      0.300
 C3   N2 #2      N1     1   34    8    0     109.376      2.977      0.020      0.044      0.300
 N1   N2 #2      H12    8   34   36    0     112.771      3.018      0.046      0.105      0.300
 H12  N2 #2      N1    36   34    8    0     112.771      3.018      0.008      0.006      0.100
 N1   N2 #2      H22    8   34   36    0     110.774      1.021      0.046      0.035      0.300
 H22  N2 #2      N1    36   34    8    0     110.774      1.021      0.009      0.002      0.100
 C3   N2 #2      H12    1   34   36    0     109.782     -1.424      0.020     -0.011      0.160
 H12  N2 #2      C3    36   34    1    0     109.782     -1.424      0.008      0.000     -0.009
 C3   N2 #2      H22    1   34   36    0     107.829     -3.377      0.020     -0.027      0.160
 H22  N2 #2      C3    36   34    1    0     107.829     -3.377      0.009      0.001     -0.009
 H12  N2 #2      H22   36   34   36    0     106.158     -1.629      0.008     -0.003      0.087
 H22  N2 #2      H12   36   34   36    0     106.158     -1.629      0.009     -0.003      0.087
 N2   C3 #3      H13   34    1    5    0     108.563      2.339      0.020      0.040      0.342
 H13  C3 #3      N2     5    1   34    0     108.563      2.339      0.000      0.000     -0.003
 N2   C3 #3      H23   34    1    5    0     108.477      2.253      0.020      0.038      0.342
 H23  C3 #3      N2     5    1   34    0     108.477      2.253      0.000      0.000     -0.003
 N2   C3 #3      H33   34    1    5    0     107.032      0.808      0.020      0.014      0.342
 H33  C3 #3      N2     5    1   34    0     107.032      0.808     -0.001      0.000     -0.003
 H13  C3 #3      H23    5    1    5    0     111.785      2.949      0.000      0.000      0.115
 H23  C3 #3      H13    5    1    5    0     111.785      2.949      0.000      0.000      0.115
 H13  C3 #3      H33    5    1    5    0     110.426      1.590      0.000      0.000      0.115
 H33  C3 #3      H13    5    1    5    0     110.426      1.590     -0.001      0.000      0.115
 H23  C3 #3      H33    5    1    5    0     110.402      1.566      0.000      0.000      0.115
 H33  C3 #3      H23    5    1    5    0     110.402      1.566     -0.001      0.000      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.7126


 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
 --------------------------------------------------------------------------------
 N2   N1   H11  H21 #5        34  8 23 23       -51.671       0.000      0.000
 N2   N1   H21  H11 #4        34  8 23 23        51.833       0.000      0.000
 H11  N1   H21  N2 #2         23  8 23 34       -47.967       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
 ------------------------------------------------------------------------------------------------------
 N1   N2 #2      C3 #3      H13       8  34   1   5     0     -59.546     0.000   0.000   0.000   0.250
 N1   N2 #2      C3 #3      H23       8  34   1   5     0      62.121     0.001   0.000   0.000   0.250
 N1   N2 #2      C3 #3      H33       8  34   1   5     0    -178.750     0.000   0.000   0.000   0.250
 C3   N2 #2      N1 #1      H11       1  34   8  23     0     172.724     0.009   0.000   0.000   0.250
 C3   N2 #2      N1 #1      H21       1  34   8  23     0     -66.582     0.007   0.000   0.000   0.250
 H11  N1 #1      N2 #2      H12      23   8  34  36     0     -64.816     0.004   0.000   0.000   0.250
 H11  N1 #1      N2 #2      H22      23   8  34  36     0      54.003     0.006   0.000   0.000   0.250
 H21  N1 #1      N2 #2      H12      23   8  34  36     0      55.879     0.003   0.000   0.000   0.250
 H21  N1 #1      N2 #2      H22      23   8  34  36     0     174.697     0.005   0.000   0.000   0.250
 H12  N2 #2      C3 #3      H13      36  34   1   5     0     176.224     0.003   0.000   0.000   0.259
 H12  N2 #2      C3 #3      H23      36  34   1   5     0     -62.108     0.001   0.000   0.000   0.259
 H12  N2 #2      C3 #3      H33      36  34   1   5     0      57.020     0.002   0.000   0.000   0.259
 H22  N2 #2      C3 #3      H13      36  34   1   5     0      60.989     0.000   0.000   0.000   0.259
 H22  N2 #2      C3 #3      H23      36  34   1   5     0    -177.344     0.001   0.000   0.000   0.259
 H22  N2 #2      C3 #3      H33      36  34   1   5     0     -58.215     0.001   0.000   0.000   0.259

   TOTAL TORSION STRAIN ENERGY =     0.0420


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

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    93.716     1.508     3.734    -2.226    92.166     0.042

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 H11 #4     C3 #3       3.323   -0.033    0.028   -0.060   13.372  3.276  0.033 
 H21 #5     C3 #3       2.712    0.101    0.326   -0.225   16.325  3.276  0.033 
 H12 #6     H11 #4      2.469   -0.018    0.044   -0.063   16.014  2.614  0.022 
 H12 #6     H21 #5      2.424   -0.015    0.056   -0.071   16.311  2.614  0.022 
 H22 #7     H11 #4      2.381   -0.010    0.069   -0.079   16.596  2.614  0.022 
 H13 #8     N1 #1       2.622    0.774    1.258   -0.484    0.000  3.667  0.028 
 H13 #8     H22 #7      2.397    0.024    0.138   -0.114    0.000  2.792  0.021 
 H23 #9     N1 #1       2.642    0.710    1.172   -0.462    0.000  3.667  0.028 
 H23 #9     H21 #5      2.525   -0.007    0.074   -0.081    0.000  2.792  0.021 
 H23 #9     H12 #6      2.430    0.013    0.117   -0.104    0.000  2.792  0.021 
 H33 #10    N1 #1       3.317   -0.010    0.097   -0.107    0.000  3.667  0.028 
 H33 #10    H12 #6      2.376    0.032    0.153   -0.121    0.000  2.792  0.021 
 H33 #10    H22 #7      2.355    0.041    0.169   -0.128    0.000  2.792  0.021 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


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

 New Subject Molecule:
                                                                       9832115521

 
 
 New Structure Name/Conformational Index: CUYRAP

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

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 O1 #1        59    O2 #2         7    O3 #3         6    O4 #4         6
 C2 #5        63    C3 #6        64    C4 #7        37    C5 #8        37
 C6 #9        37    C7 #10       37    C8 #11       63    C9 #12       64
 C10 #13       3    C11 #14       1    C12 #15       1    C13 #16       1
 H3 #17        5    H5 #18        5    H7 #19        5    H111 #20      5
 H112 #21      5    H121 #22      5    H122 #23      5    H131 #24      5
 H132 #25      5    H114 #26      5    H124 #27      5    H134 #28      5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 O1 #1       OFUR   O2 #2       O=CR   O3 #3       OC=C   O4 #4       OC=C
 C2 #5       C5A    C3 #6       C5B    C4 #7       CB     C5 #8       CB  
 C6 #9       CB     C7 #10      CB     C8 #11      C5A    C9 #12      C5B 
 C10 #13     C=OR   C11 #14     CR     C12 #15     CR     C13 #16     CR  
 H3 #17      HC     H5 #18      HC     H7 #19      HC     H111 #20    HC  
 H112 #21    HC     H121 #22    HC     H122 #23    HC     H131 #24    HC  
 H132 #25    HC     H114 #26    HC     H124 #27    HC     H134 #28    HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 O1 #1     -0.280    O2 #2     -0.570    O3 #3     -0.363    O4 #4     -0.363
 C2 #5      0.055    C3 #6     -0.150    C4 #7      0.083    C5 #8     -0.150
 C6 #9      0.083    C7 #10    -0.150    C8 #11     0.140    C9 #12     0.000
 C10 #13    0.594    C11 #14    0.061    C12 #15    0.280    C13 #16    0.280
 H3 #17     0.150    H5 #18     0.150    H7 #19     0.150    H111 #20   0.000
 H112 #21   0.000    H121 #22   0.000    H122 #23   0.000    H131 #24   0.000
 H132 #25   0.000    H114 #26   0.000    H124 #27   0.000    H134 #28   0.000
 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
 C2 #5      0.000    C3 #6      0.000    C4 #7      0.000    C5 #8      0.000
 C6 #9      0.000    C7 #10     0.000    C8 #11     0.000    C9 #12     0.000
 C10 #13    0.000    C11 #14    0.000    C12 #15    0.000    C13 #16    0.000
 H3 #17     0.000    H5 #18     0.000    H7 #19     0.000    H111 #20   0.000
 H112 #21   0.000    H121 #22   0.000    H122 #23   0.000    H131 #24   0.000
 H132 #25   0.000    H114 #26   0.000    H124 #27   0.000    H134 #28   0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     43.42514
 
 Bond Stretching          2.07526
 Angle Bending           14.53497
 Out-of-Plane Bending     0.00000
 Stretch-Bend            -0.54650
 Bond Torsion
     Rotatable Bonds      0.53775
     Ring Bonds           0.00000
     Total Torsion        0.53775
 Nonbonded
     vdW Repulsion       53.13105
     vdW Attraction     -26.73961
     Net vdW             26.39144
 Electrostatic            0.43221
 
     RMS gradient =  2.50E-02 Kcal/A
 OPTIMOL>  # anal
 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      C2 #5         59   63     0      1.369    1.360    0.009     0.036     5.787
 O1 #1      C8 #11        59   63     0      1.360    1.360    0.000     0.000     5.787
 O2 #2      C10 #13        7    3     0      1.231    1.222    0.009     0.080    12.950
 O3 #3      C4 #7          6   37     0      1.368    1.376   -0.008     0.025     5.614
 O3 #3      C12 #15        6    1     0      1.422    1.418    0.004     0.007     5.047
 O4 #4      C6 #9          6   37     0      1.372    1.376   -0.004     0.007     5.614
 O4 #4      C13 #16        6    1     0      1.423    1.418    0.005     0.010     5.047
 C2 #5      C3 #6         63   64     0      1.383    1.377    0.006     0.019     7.118
 C2 #5      C10 #13       63    3     1      1.449    1.423    0.026     0.261     5.468
 C3 #6      C9 #12        64   64     0      1.423    1.418    0.005     0.009     4.313
 C3 #6      H3 #17        64    5     0      1.081    1.080    0.001     0.000     5.506
 C4 #7      C5 #8         37   37     0      1.406    1.374    0.032     0.387     5.573
 C4 #7      C9 #12        37   64     0      1.409    1.379    0.030     0.368     6.161
 C5 #8      C6 #9         37   37     0      1.404    1.374    0.030     0.345     5.573
 C5 #8      H5 #18        37    5     0      1.087    1.084    0.003     0.002     5.306
 C6 #9      C7 #10        37   37     0      1.396    1.374    0.022     0.191     5.573
 C7 #10     C8 #11        37   63     0      1.393    1.372    0.021     0.183     6.095
 C7 #10     H7 #19        37    5     0      1.081    1.084   -0.003     0.004     5.306
 C8 #11     C9 #12        63   64     0      1.386    1.377    0.009     0.043     7.118
 C10 #13    C11 #14        3    1     0      1.510    1.492    0.018     0.092     4.190
 C11 #14    H111 #20       1    5     0      1.093    1.093    0.000     0.000     4.766
 C11 #14    H112 #21       1    5     0      1.093    1.093    0.000     0.000     4.766
 C11 #14    H114 #26       1    5     0      1.094    1.093    0.001     0.001     4.766
 C12 #15    H121 #22       1    5     0      1.094    1.093    0.001     0.001     4.766
 C12 #15    H122 #23       1    5     0      1.095    1.093    0.002     0.001     4.766
 C12 #15    H124 #27       1    5     0      1.095    1.093    0.002     0.001     4.766
 C13 #16    H131 #24       1    5     0      1.094    1.093    0.001     0.001     4.766
 C13 #16    H132 #25       1    5     0      1.095    1.093    0.002     0.001     4.766
 C13 #16    H134 #28       1    5     0      1.095    1.093    0.002     0.001     4.766

      TOTAL BOND STRAIN ENERGY =     2.0753


 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   O1 #1      C8    63   59   63    0     107.672    106.313      1.359      0.051      1.273
 C4   O3 #3      C12   37    6    1    0     117.045    102.846     14.199      4.280      1.075
 C6   O4 #4      C13   37    6    1    0     116.848    102.846     14.003      4.169      1.075
 O1   C2 #5      C3    59   63   64    0     109.182    110.108     -0.926      0.020      1.035
 O1   C2 #5      C10   59   63    3    1     118.135    117.219      0.916      0.021      1.158
 C3   C2 #5      C10   64   63    3    1     132.683    130.065      2.618      0.113      0.766
 C2   C3 #6      C9    63   64   64    0     107.220    108.239     -1.019      0.020      0.866
 C2   C3 #6      H3    63   64    5    0     126.744    126.170      0.574      0.004      0.501
 C9   C3 #6      H3    64   64    5    0     126.037    127.405     -1.368      0.023      0.546
 O3   C4 #7      C5     6   37   37    0     125.587    116.495      9.092      1.643      0.968
 O3   C4 #7      C9     6   37   64    0     117.096    118.868     -1.772      0.079      1.139
 C5   C4 #7      C9    37   37   64    0     117.317    112.567      4.750      0.202      0.423
 C4   C5 #8      C6    37   37   37    0     122.051    119.977      2.074      0.062      0.669
 C4   C5 #8      H5    37   37    5    0     120.873    120.571      0.302      0.001      0.563
 C6   C5 #8      H5    37   37    5    0     117.077    120.571     -3.494      0.154      0.563
 O4   C6 #9      C5     6   37   37    0     114.061    116.495     -2.434      0.128      0.968
 O4   C6 #9      C7     6   37   37    0     125.202    116.495      8.707      1.511      0.968
 C5   C6 #9      C7    37   37   37    0     120.737    119.977      0.760      0.008      0.669
 C6   C7 #10     C8    37   37   63    0     116.171    111.243      4.928      0.246      0.478
 C6   C7 #10     H7    37   37    5    0     124.063    120.571      3.492      0.147      0.563
 C8   C7 #10     H7    63   37    5    0     119.766    121.238     -1.472      0.034      0.702
 O1   C8 #11     C7    59   63   37    0     124.977    124.836      0.141      0.000      1.041
 O1   C8 #11     C9    59   63   64    0     110.411    110.108      0.303      0.002      1.035
 C7   C8 #11     C9    37   63   64    0     124.612    122.881      1.731      0.044      0.679
 C3   C9 #12     C4    64   64   37    0     135.372    136.087     -0.715      0.010      0.854
 C3   C9 #12     C8    64   64   63    0     105.515    108.239     -2.724      0.144      0.866
 C4   C9 #12     C8    37   64   63    0     119.113    117.966      1.147      0.026      0.906
 O2   C10 #13    C2     7    3   63    1     123.822    126.456     -2.634      0.160      1.036
 O2   C10 #13    C11    7    3    1    0     119.828    124.410     -4.582      0.446      0.938
 C2   C10 #13    C11   63    3    1    1     116.350    117.001     -0.651      0.008      0.909
 C10  C11 #14    H111   3    1    5    0     110.095    108.385      1.710      0.041      0.650
 C10  C11 #14    H112   3    1    5    0     110.096    108.385      1.711      0.041      0.650
 C10  C11 #14    H114   3    1    5    0     109.516    108.385      1.131      0.018      0.650
 H111 C11 #14    H112   5    1    5    0     110.314    108.836      1.478      0.024      0.516
 H111 C11 #14    H114   5    1    5    0     108.390    108.836     -0.446      0.002      0.516
 H112 C11 #14    H114   5    1    5    0     108.388    108.836     -0.448      0.002      0.516
 O3   C12 #15    H121   6    1    5    0     107.759    108.577     -0.818      0.012      0.781
 O3   C12 #15    H122   6    1    5    0     111.134    108.577      2.557      0.110      0.781
 O3   C12 #15    H124   6    1    5    0     111.134    108.577      2.557      0.110      0.781
 H121 C12 #15    H122   5    1    5    0     107.676    108.836     -1.160      0.015      0.516
 H121 C12 #15    H124   5    1    5    0     107.675    108.836     -1.161      0.015      0.516
 H122 C12 #15    H124   5    1    5    0     111.271    108.836      2.435      0.066      0.516
 O4   C13 #16    H131   6    1    5    0     107.757    108.577     -0.820      0.012      0.781
 O4   C13 #16    H132   6    1    5    0     111.114    108.577      2.537      0.108      0.781
 O4   C13 #16    H134   6    1    5    0     111.117    108.577      2.540      0.108      0.781
 H131 C13 #16    H132   5    1    5    0     107.714    108.836     -1.122      0.014      0.516
 H131 C13 #16    H134   5    1    5    0     107.711    108.836     -1.125      0.014      0.516
 H132 C13 #16    H134   5    1    5    0     111.241    108.836      2.405      0.064      0.516

     TOTAL ANGLE STRAIN ENERGY =    14.5350


 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   O1 #1      C8    63   59   63    0     107.672      1.359      0.009      0.016      0.497
 C8   O1 #1      C2    63   59   63    0     107.672      1.359      0.000      0.000      0.497
 C4   O3 #3      C12   37    6    1    0     117.045     14.199     -0.008     -0.103      0.375
 C12  O3 #3      C4     1    6   37    0     117.045     14.199      0.004      0.025      0.163
 C6   O4 #4      C13   37    6    1    0     116.848     14.003     -0.004     -0.054      0.375
 C13  O4 #4      C6     1    6   37    0     116.848     14.003      0.005      0.030      0.163
 O1   C2 #5      C3    59   63   64    0     109.182     -0.926      0.009     -0.019      0.852
 C3   C2 #5      O1    64   63   59    0     109.182     -0.926      0.006     -0.005      0.332
 O1   C2 #5      C10   59   63    3    1     118.135      0.916      0.009      0.006      0.300
 C10  C2 #5      O1     3   63   59    1     118.135      0.916      0.026      0.018      0.300
 C3   C2 #5      C10   64   63    3    1     132.683      2.618      0.006      0.012      0.300
 C10  C2 #5      C3     3   63   64    1     132.683      2.618      0.026      0.052      0.300
 C2   C3 #6      C9    63   64   64    0     107.220     -1.019      0.006     -0.003      0.206
 C9   C3 #6      C2    64   64   63    0     107.220     -1.019      0.005      0.000      0.030
 C2   C3 #6      H3    63   64    5    0     126.744      0.574      0.006      0.003      0.345
 H3   C3 #6      C2     5   64   63    0     126.744      0.574      0.001      0.000      0.086
 C9   C3 #6      H3    64   64    5    0     126.037     -1.368      0.005     -0.007      0.369
 H3   C3 #6      C9     5   64   64    0     126.037     -1.368      0.001      0.000      0.085
 O3   C4 #7      C5     6   37   37    0     125.587      9.092     -0.008     -0.147      0.830
 C5   C4 #7      O3    37   37    6    0     125.587      9.092      0.032      0.248      0.339
 O3   C4 #7      C9     6   37   64    0     117.096     -1.772     -0.008      0.010      0.300
 C9   C4 #7      O3    64   37    6    0     117.096     -1.772      0.030     -0.040      0.300
 C5   C4 #7      C9    37   37   64    0     117.317      4.750      0.032     -0.088     -0.229
 C9   C4 #7      C5    64   37   37    0     117.317      4.750      0.030     -0.081     -0.229
 C4   C5 #8      C6    37   37   37    0     122.051      2.074      0.032     -0.069     -0.411
 C6   C5 #8      C4    37   37   37    0     122.051      2.074      0.030     -0.065     -0.411
 C4   C5 #8      H5    37   37    5    0     120.873      0.302      0.032      0.006      0.250
 H5   C5 #8      C4     5   37   37    0     120.873      0.302      0.003      0.001      0.279
 C6   C5 #8      H5    37   37    5    0     117.077     -3.494      0.030     -0.066      0.250
 H5   C5 #8      C6     5   37   37    0     117.077     -3.494      0.003     -0.006      0.279
 O4   C6 #9      C5     6   37   37    0     114.061     -2.434     -0.004      0.021      0.830
 C5   C6 #9      O4    37   37    6    0     114.061     -2.434      0.030     -0.063      0.339
 O4   C6 #9      C7     6   37   37    0     125.202      8.707     -0.004     -0.075      0.830
 C7   C6 #9      O4    37   37    6    0     125.202      8.707      0.022      0.165      0.339
 C5   C6 #9      C7    37   37   37    0     120.737      0.760      0.030     -0.024     -0.411
 C7   C6 #9      C5    37   37   37    0     120.737      0.760      0.022     -0.018     -0.411
 C6   C7 #10     C8    37   37   63    0     116.171      4.928      0.022     -0.048     -0.173
 C8   C7 #10     C6    63   37   37    0     116.171      4.928      0.021     -0.056     -0.215
 C6   C7 #10     H7    37   37    5    0     124.063      3.492      0.022      0.049      0.250
 H7   C7 #10     C6     5   37   37    0     124.063      3.492     -0.003     -0.007      0.279
 C8   C7 #10     H7    63   37    5    0     119.766     -1.472      0.021     -0.033      0.434
 H7   C7 #10     C8     5   37   63    0     119.766     -1.472     -0.003      0.002      0.216
 O1   C8 #11     C7    59   63   37    0     124.977      0.141      0.000      0.000      0.300
 C7   C8 #11     O1    37   63   59    0     124.977      0.141      0.021      0.002      0.300
 O1   C8 #11     C9    59   63   64    0     110.411      0.303      0.000      0.000      0.852
 C9   C8 #11     O1    64   63   59    0     110.411      0.303      0.009      0.002      0.332
 C7   C8 #11     C9    37   63   64    0     124.612      1.731      0.021     -0.004     -0.045
 C9   C8 #11     C7    64   63   37    0     124.612      1.731      0.009      0.020      0.497
 C3   C9 #12     C4    64   64   37    0     135.372     -0.715      0.005     -0.004      0.377
 C4   C9 #12     C3    37   64   64    0     135.372     -0.715      0.030     -0.015      0.277
 C3   C9 #12     C8    64   64   63    0     105.515     -2.724      0.005     -0.001      0.030
 C8   C9 #12     C3    63   64   64    0     105.515     -2.724      0.009     -0.013      0.206
 C4   C9 #12     C8    37   64   63    0     119.113      1.147      0.030      0.005      0.059
 C8   C9 #12     C4    63   64   37    0     119.113      1.147      0.009      0.008      0.299
 O2   C10 #13    C2     7    3   63    2     123.822     -2.634      0.009     -0.019      0.300
 C2   C10 #13    O2    63    3    7    2     123.822     -2.634      0.026     -0.052      0.300
 O2   C10 #13    C11    7    3    1    0     119.828     -4.582      0.009     -0.092      0.856
 C11  C10 #13    O2     1    3    7    0     119.828     -4.582      0.018     -0.032      0.154
 C2   C10 #13    C11   63    3    1    2     116.350     -0.651      0.026     -0.013      0.300
 C11  C10 #13    C2     1    3   63    2     116.350     -0.651      0.018     -0.009      0.300
 C10  C11 #14    H111   3    1    5    0     110.095      1.710      0.018      0.012      0.157
 H111 C11 #14    C10    5    1    3    0     110.095      1.710      0.000      0.000      0.115
 C10  C11 #14    H112   3    1    5    0     110.096      1.711      0.018      0.012      0.157
 H112 C11 #14    C10    5    1    3    0     110.096      1.711      0.000      0.000      0.115
 C10  C11 #14    H114   3    1    5    0     109.516      1.131      0.018      0.008      0.157
 H114 C11 #14    C10    5    1    3    0     109.516      1.131      0.001      0.000      0.115
 H111 C11 #14    H112   5    1    5    0     110.314      1.478      0.000      0.000      0.115
 H112 C11 #14    H111   5    1    5    0     110.314      1.478      0.000      0.000      0.115
 H111 C11 #14    H114   5    1    5    0     108.390     -0.446      0.000      0.000      0.115
 H114 C11 #14    H111   5    1    5    0     108.390     -0.446      0.001      0.000      0.115
 H112 C11 #14    H114   5    1    5    0     108.388     -0.448      0.000      0.000      0.115
 H114 C11 #14    H112   5    1    5    0     108.388     -0.448      0.001      0.000      0.115
 O3   C12 #15    H121   6    1    5    0     107.759     -0.818      0.004     -0.004      0.436
 H121 C12 #15    O3     5    1    6    0     107.759     -0.818      0.001      0.000      0.013
 O3   C12 #15    H122   6    1    5    0     111.134      2.557      0.004      0.012      0.436
 H122 C12 #15    O3     5    1    6    0     111.134      2.557      0.002      0.000      0.013
 O3   C12 #15    H124   6    1    5    0     111.134      2.557      0.004      0.012      0.436
 H124 C12 #15    O3     5    1    6    0     111.134      2.557      0.002      0.000      0.013
 H121 C12 #15    H122   5    1    5    0     107.676     -1.160      0.001      0.000      0.115
 H122 C12 #15    H121   5    1    5    0     107.676     -1.160      0.002     -0.001      0.115
 H121 C12 #15    H124   5    1    5    0     107.675     -1.161      0.001      0.000      0.115
 H124 C12 #15    H121   5    1    5    0     107.675     -1.161      0.002     -0.001      0.115
 H122 C12 #15    H124   5    1    5    0     111.271      2.435      0.002      0.001      0.115
 H124 C12 #15    H122   5    1    5    0     111.271      2.435      0.002      0.001      0.115
 O4   C13 #16    H131   6    1    5    0     107.757     -0.820      0.005     -0.005      0.436
 H131 C13 #16    O4     5    1    6    0     107.757     -0.820      0.001      0.000      0.013
 O4   C13 #16    H132   6    1    5    0     111.114      2.537      0.005      0.014      0.436
 H132 C13 #16    O4     5    1    6    0     111.114      2.537      0.002      0.000      0.013
 O4   C13 #16    H134   6    1    5    0     111.117      2.540      0.005      0.014      0.436
 H134 C13 #16    O4     5    1    6    0     111.117      2.540      0.002      0.000      0.013
 H131 C13 #16    H132   5    1    5    0     107.714     -1.122      0.001      0.000      0.115
 H132 C13 #16    H131   5    1    5    0     107.714     -1.122      0.002     -0.001      0.115
 H131 C13 #16    H134   5    1    5    0     107.711     -1.125      0.001      0.000      0.115
 H134 C13 #16    H131   5    1    5    0     107.711     -1.125      0.002     -0.001      0.115
 H132 C13 #16    H134   5    1    5    0     111.241      2.405      0.002      0.001      0.115
 H134 C13 #16    H132   5    1    5    0     111.241      2.405      0.002      0.001      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.5465


 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   C2   C3   C10 #13       59 63 64  3         0.000       0.000      0.050
 O1   C2   C10  C3 #6         59 63  3 64         0.000       0.000      0.050
 C3   C2   C10  O1 #1         64 63  3 59         0.000       0.000      0.050
 C2   C3   C9   H3 #17        63 64 64  5         0.000       0.000      0.006
 C2   C3   H3   C9 #12        63 64  5 64         0.000       0.000      0.006
 C9   C3   H3   C2 #5         64 64  5 63         0.000       0.000      0.006
 O3   C4   C5   C9 #12         6 37 37 64         0.000       0.000      0.035
 O3   C4   C9   C5 #8          6 37 64 37         0.000       0.000      0.035
 C5   C4   C9   O3 #3         37 37 64  6         0.000       0.000      0.035
 C4   C5   C6   H5 #18        37 37 37  5         0.000       0.000      0.015
 C4   C5   H5   C6 #9         37 37  5 37         0.000       0.000      0.015
 C6   C5   H5   C4 #7         37 37  5 37         0.000       0.000      0.015
 O4   C6   C5   C7 #10         6 37 37 37         0.000       0.000      0.048
 O4   C6   C7   C5 #8          6 37 37 37         0.000       0.000      0.048
 C5   C6   C7   O4 #4         37 37 37  6         0.000       0.000      0.048
 C6   C7   C8   H7 #19        37 37 63  5         0.000       0.000      0.008
 C6   C7   H7   C8 #11        37 37  5 63         0.000       0.000      0.008
 C8   C7   H7   C6 #9         63 37  5 37         0.000       0.000      0.008
 O1   C8   C7   C9 #12        59 63 37 64         0.000       0.000      0.050
 O1   C8   C9   C7 #10        59 63 64 37         0.000       0.000      0.050
 C7   C8   C9   O1 #1         37 63 64 59         0.000       0.000      0.050
 C3   C9   C4   C8 #11        64 64 37 63         0.000       0.000     -0.011
 C3   C9   C8   C4 #7         64 64 63 37         0.000       0.000     -0.011
 C4   C9   C8   C3 #6         37 64 63 64         0.000       0.000     -0.011
 O2   C10  C2   C11 #14        7  3 63  1         0.000       0.000      0.138
 O2   C10  C11  C2 #5          7  3  1 63         0.000       0.000      0.138
 C2   C10  C11  O2 #2         63  3  1  7         0.000       0.000      0.138

     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   C2 #5      C3 #6      C9       59  63  64  64     0       0.000     0.000   0.000   7.000   0.000
 O1   C2 #5      C3 #6      H3       59  63  64   5     0     180.000     0.000   0.000   7.000   0.000
 O1   C2 #5      C10 #13    O2       59  63   3   7     1       0.000     0.000   0.000   2.500   0.000
 O1   C2 #5      C10 #13    C11      59  63   3   1     1    -180.000     0.000   0.000   2.500   0.000
 O1   C8 #11     C7 #10     C6       59  63  37  37     0     179.999     0.000   0.000   7.000   0.000
 O1   C8 #11     C7 #10     H7       59  63  37   5     0      -0.001     0.000   0.000   7.000   0.000
 O1   C8 #11     C9 #12     C3       59  63  64  64     0       0.000     0.000   0.000   7.000   0.000
 O1   C8 #11     C9 #12     C4       59  63  64  37     0    -180.000     0.000   0.000   7.000   0.000
 O2   C10 #13    C2 #5      C3        7   3  63  64     1    -180.000     0.000   0.000   2.500   0.000
 O2   C10 #13    C11 #14    H111      7   3   1   5     0    -119.083    -0.597   0.659  -1.407   0.308
 O2   C10 #13    C11 #14    H112      7   3   1   5     0     119.081    -0.597   0.659  -1.407   0.308
 O2   C10 #13    C11 #14    H114      7   3   1   5     0       0.000     0.967   0.659  -1.407   0.308
 O3   C4 #7      C5 #8      C6        6  37  37  37     0    -180.000     0.000   0.000   7.000   0.000
 O3   C4 #7      C5 #8      H5        6  37  37   5     0       0.000     0.000   0.000   7.000   0.000
 O3   C4 #7      C9 #12     C3        6  37  64  64     0       0.000     0.000   0.000   7.000   0.000
 O3   C4 #7      C9 #12     C8        6  37  64  63     0     180.000     0.000   0.000   7.000   0.000
 O4   C6 #9      C5 #8      C4        6  37  37  37     0    -180.000     0.000   0.000   7.000   0.000
 O4   C6 #9      C5 #8      H5        6  37  37   5     0       0.001     0.000   0.000   7.000   0.000
 O4   C6 #9      C7 #10     C8        6  37  37  63     0     180.000     0.000   0.000   7.000   0.000
 O4   C6 #9      C7 #10     H7        6  37  37   5     0       0.000     0.000   0.000   7.000   0.000
 C2   O1 #1      C8 #11     C7       63  59  63  37     0     180.000     0.000   0.000   7.000   0.000
 C2   O1 #1      C8 #11     C9       63  59  63  64     0       0.000     0.000   0.000   7.000   0.000
 C2   C3 #6      C9 #12     C4       63  64  64  37     0     180.000     0.000   0.000   7.000   0.000
 C2   C3 #6      C9 #12     C8       63  64  64  63     0       0.000     0.000   0.000   7.000   0.000
 C2   C10 #13    C11 #14    H111     63   3   1   5     2      60.917     0.382   0.000   0.500   0.350
 C2   C10 #13    C11 #14    H112     63   3   1   5     2     -60.919     0.382   0.000   0.500   0.350
 C2   C10 #13    C11 #14    H114     63   3   1   5     2    -180.000     0.000   0.000   0.500   0.350
 C3   C2 #5      O1 #1      C8       64  63  59  63     0       0.000     0.000   0.000   7.000   0.000
 C3   C2 #5      C10 #13    C11      64  63   3   1     1       0.000     0.000   0.000   2.500   0.000
 C3   C9 #12     C4 #7      C5       64  64  37  37     0    -180.000     0.000   0.000   7.000   0.000
 C3   C9 #12     C8 #11     C7       64  64  63  37     0     180.000     0.000   0.000   7.000   0.000
 C4   O3 #3      C12 #15    H121     37   6   1   5     0     180.000     0.000   0.000   0.000   0.106
 C4   O3 #3      C12 #15    H122     37   6   1   5     0      62.249     0.000   0.000   0.000   0.106
 C4   O3 #3      C12 #15    H124     37   6   1   5     0     -62.251     0.000   0.000   0.000   0.106
 C4   C5 #8      C6 #9      C7       37  37  37  37     0       0.000     0.000   0.000   7.000   0.000
 C4   C9 #12     C3 #6      H3       37  64  64   5     0       0.000     0.000   0.000   7.000   0.000
 C4   C9 #12     C8 #11     C7       37  64  63  37     0       0.000     0.000   0.000   7.000   0.000
 C5   C4 #7      O3 #3      C12      37  37   6   1     0       0.000     0.000   0.000   4.382   0.000
 C5   C4 #7      C9 #12     C8       37  37  64  63     0       0.000     0.000   0.000   7.000   0.000
 C5   C6 #9      O4 #4      C13      37  37   6   1     0    -180.000     0.000   0.000   4.382   0.000
 C5   C6 #9      C7 #10     C8       37  37  37  63     0       0.000     0.000   0.000   7.000   0.000
 C5   C6 #9      C7 #10     H7       37  37  37   5     0    -180.000     0.000   0.000   7.000   0.000
 C6   O4 #4      C13 #16    H131     37   6   1   5     0     180.000     0.000   0.000   0.000   0.106
 C6   O4 #4      C13 #16    H132     37   6   1   5     0     -62.216     0.000   0.000   0.000   0.106
 C6   O4 #4      C13 #16    H134     37   6   1   5     0      62.217     0.000   0.000   0.000   0.106
 C6   C5 #8      C4 #7      C9       37  37  37  64     0       0.000     0.000   0.000   7.000   0.000
 C6   C7 #10     C8 #11     C9       37  37  63  64     0       0.000     0.000   0.000   7.000   0.000
 C7   C6 #9      O4 #4      C13      37  37   6   1     0       0.000     0.000   0.000   4.382   0.000
 C7   C6 #9      C5 #8      H5       37  37  37   5     0    -180.000     0.000   0.000   7.000   0.000
 C8   O1 #1      C2 #5      C10      63  59  63   3     0    -180.000     0.000   0.000   7.000   0.000
 C8   C9 #12     C3 #6      H3       63  64  64   5     0    -180.000     0.000   0.000   7.000   0.000
 C9   C3 #6      C2 #5      C10      64  64  63   3     0     180.000     0.000   0.000   7.000   0.000
 C9   C4 #7      O3 #3      C12      64  37   6   1     0     180.000     0.000   0.000   3.200   0.000
 C9   C4 #7      C5 #8      H5       64  37  37   5     0     180.000     0.000   0.000   7.000   0.000
 C9   C8 #11     C7 #10     H7       64  63  37   5     0     180.000     0.000   0.000   7.000   0.000
 C10  C2 #5      C3 #6      H3        3  63  64   5     0       0.000     0.000   0.000   7.000   0.000

   TOTAL TORSION STRAIN ENERGY =     0.5378


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

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    27.361    26.391    53.131   -26.740     0.432     0.538

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 O2 #2      O1 #1       2.787    0.475    1.136   -0.661   14.013  3.493  0.076 
 C2 #5      O3 #3       4.352   -0.048    0.017   -0.065   -1.504  3.936  0.063 
 C3 #6      O2 #2       3.688   -0.050    0.130   -0.180    5.697  3.916  0.061 
 C3 #6      O3 #3       3.053    0.611    1.262   -0.651    4.365  3.936  0.063 
 C4 #7      O1 #1       3.572   -0.029    0.192   -0.222   -1.588  3.916  0.061 
 C4 #7      O4 #4       3.649   -0.043    0.162   -0.205   -2.013  3.936  0.063 
 C4 #7      C2 #5       3.658    0.036    0.366   -0.330    0.305  4.193  0.068 
 C5 #8      O1 #1       4.080   -0.057    0.036   -0.093    3.377  3.916  0.061 
 C5 #8      C2 #5       4.574   -0.055    0.022   -0.077   -0.592  4.193  0.068 
 C5 #8      C3 #6       3.803   -0.027    0.230   -0.256    1.454  4.193  0.068 
 C6 #9      O1 #1       3.658   -0.046    0.144   -0.190   -1.552  3.916  0.061 
 C6 #9      O3 #3       3.740   -0.055    0.119   -0.175   -1.965  3.936  0.063 
 C6 #9      C2 #5       4.541   -0.056    0.024   -0.080    0.328  4.193  0.068 
 C6 #9      C3 #6       4.181   -0.068    0.070   -0.138   -0.971  4.193  0.068 
 C7 #10     O3 #3       4.230   -0.053    0.025   -0.078    4.218  3.936  0.063 
 C7 #10     C2 #5       3.551    0.118    0.518   -0.400   -0.571  4.193  0.068 
 C7 #10     C3 #6       3.589    0.084    0.457   -0.373    1.540  4.193  0.068 
 C7 #10     C4 #7       2.864    3.103    4.689   -1.586   -1.058  4.193  0.068 
 C8 #11     O2 #2       4.118   -0.056    0.032   -0.087   -6.357  3.916  0.061 
 C8 #11     O3 #3       3.637   -0.041    0.169   -0.210   -3.428  3.936  0.063 
 C8 #11     O4 #4       3.670   -0.047    0.151   -0.198   -3.398  3.936  0.063 
 C8 #11     C5 #8       2.729    4.967    7.122   -2.155   -1.882  4.193  0.068 
 C9 #12     O4 #4       4.164   -0.056    0.030   -0.087    0.000  3.936  0.063 
 C9 #12     C6 #9       2.798    3.911    5.748   -1.837    0.000  4.193  0.068 
 C10 #13    C8 #11      3.565    0.041    0.371   -0.330    5.730  4.095  0.067 
 C10 #13    C9 #12      3.694   -0.020    0.242   -0.262    0.000  4.095  0.067 
 C11 #14    O1 #1       3.769   -0.066    0.062   -0.128   -1.114  3.747  0.067 
 C11 #14    C3 #6       3.076    0.953    1.775   -0.823   -0.729  4.075  0.067 
 C11 #14    C9 #12      4.445   -0.054    0.022   -0.075    0.000  4.075  0.067 
 C12 #15    C3 #6       4.472   -0.052    0.020   -0.072   -3.084  4.075  0.067 
 C12 #15    C5 #8       2.836    2.505    3.887   -1.382   -3.625  4.075  0.067 
 C12 #15    C6 #9       4.240   -0.063    0.040   -0.103    1.788  4.075  0.067 
 C12 #15    C9 #12      3.662   -0.015    0.252   -0.267    0.000  4.075  0.067 
 C13 #16    C5 #8       3.634   -0.004    0.276   -0.281   -2.839  4.075  0.067 
 C13 #16    C7 #10      2.822    2.634    4.058   -1.424   -3.642  4.075  0.067 
 C13 #16    C8 #11      4.209   -0.064    0.044   -0.108    3.056  4.075  0.067 
 H3 #17     O1 #1       3.288   -0.036    0.035   -0.071   -3.133  3.280  0.036 
 H3 #17     O3 #3       3.006   -0.012    0.124   -0.136   -5.908  3.325  0.035 
 H3 #17     C4 #7       3.064    0.123    0.319   -0.196    0.990  3.793  0.025 
 H3 #17     C8 #11      3.285    0.019    0.145   -0.125    1.568  3.793  0.025 
 H3 #17     C10 #13     3.019    0.077    0.260   -0.183    7.230  3.633  0.027 
 H3 #17     C11 #14     2.950    0.106    0.311   -0.204    1.013  3.599  0.028 
 H5 #18     O3 #3       2.766    0.097    0.331   -0.234   -4.810  3.325  0.035 
 H5 #18     O4 #4       2.475    0.607    1.085   -0.478   -5.364  3.325  0.035 
 H5 #18     C7 #10      3.395   -0.003    0.098   -0.101   -1.627  3.793  0.025 
 H5 #18     C8 #11      3.814   -0.025    0.023   -0.047    1.805  3.793  0.025 
 H5 #18     C9 #12      3.403   -0.005    0.095   -0.100    0.000  3.793  0.025 
 H5 #18     C12 #15     2.553    0.857    1.373   -0.516    5.358  3.599  0.028 
 H5 #18     C13 #16     3.896   -0.023    0.010   -0.033    3.535  3.599  0.028 
 H7 #19     O1 #1       2.715    0.111    0.359   -0.247   -3.783  3.280  0.036 
 H7 #19     O4 #4       2.802    0.070    0.285   -0.215   -4.749  3.325  0.035 
 H7 #19     C2 #5       4.023   -0.022    0.011   -0.033    0.673  3.793  0.025 
 H7 #19     C4 #7       3.944   -0.023    0.015   -0.038    1.029  3.793  0.025 
 H7 #19     C5 #8       3.437   -0.009    0.084   -0.093   -1.607  3.793  0.025 
 H7 #19     C9 #12      3.421   -0.007    0.089   -0.096    0.000  3.793  0.025 
 H7 #19     C13 #16     2.592    0.723    1.192   -0.469    5.280  3.599  0.028 
 H111 #20   O2 #2       3.082   -0.029    0.079   -0.108    0.000  3.280  0.036 
 H111 #20   C2 #5       2.800    0.469    0.819   -0.350    0.000  3.793  0.025 
 H111 #20   C3 #6       3.052    0.132    0.333   -0.201    0.000  3.793  0.025 
 H111 #20   H3 #17      2.735   -0.013    0.061   -0.074    0.000  2.970  0.022 
 H112 #21   O2 #2       3.082   -0.029    0.079   -0.108    0.000  3.280  0.036 
 H112 #21   C2 #5       2.800    0.469    0.819   -0.350    0.000  3.793  0.025 
 H112 #21   C3 #6       3.052    0.132    0.333   -0.201    0.000  3.793  0.025 
 H112 #21   H3 #17      2.735   -0.013    0.061   -0.074    0.000  2.970  0.022 
 H121 #22   C4 #7       3.281    0.020    0.146   -0.126    0.000  3.793  0.025 
 H121 #22   C5 #8       3.913   -0.024    0.016   -0.040    0.000  3.793  0.025 
 H122 #23   C4 #7       2.705    0.706    1.142   -0.436    0.000  3.793  0.025 
 H122 #23   C5 #8       2.828    0.413    0.742   -0.329    0.000  3.793  0.025 
 H122 #23   C9 #12      4.022   -0.022    0.012   -0.033    0.000  3.793  0.025 
 H122 #23   H5 #18      2.357    0.147    0.340   -0.193    0.000  2.970  0.022 
 H131 #24   C6 #9       3.284    0.020    0.145   -0.126    0.000  3.793  0.025 
 H131 #24   C7 #10      3.900   -0.024    0.017   -0.041    0.000  3.793  0.025 
 H132 #25   C5 #8       4.003   -0.022    0.012   -0.035    0.000  3.793  0.025 
 H132 #25   C6 #9       2.705    0.708    1.145   -0.437    0.000  3.793  0.025 
 H132 #25   C7 #10      2.814    0.440    0.779   -0.339    0.000  3.793  0.025 
 H132 #25   H7 #19      2.390    0.115    0.292   -0.177    0.000  2.970  0.022 
 H114 #26   O2 #2       2.488    0.484    0.917   -0.433    0.000  3.280  0.036 
 H114 #26   C2 #5       3.431   -0.009    0.086   -0.094    0.000  3.793  0.025 
 H124 #27   C4 #7       2.705    0.706    1.142   -0.436    0.000  3.793  0.025 
 H124 #27   C5 #8       2.828    0.413    0.742   -0.329    0.000  3.793  0.025 
 H124 #27   C9 #12      4.022   -0.022    0.012   -0.033    0.000  3.793  0.025 
 H124 #27   H5 #18      2.357    0.147    0.340   -0.193    0.000  2.970  0.022 
 H134 #28   C5 #8       4.003   -0.022    0.012   -0.035    0.000  3.793  0.025 
 H134 #28   C6 #9       2.705    0.707    1.144   -0.437    0.000  3.793  0.025 
 H134 #28   C7 #10      2.814    0.440    0.779   -0.339    0.000  3.793  0.025 
 H134 #28   H7 #19      2.390    0.115    0.292   -0.177    0.000  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


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

 New Subject Molecule:
                                                                       9832115521

 
 
 New Structure Name/Conformational Index: CYANAM01
 
 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>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 N1 #1        43    N2 #2        42    C1 #3         4    H1 #4        28
 H2 #5        28
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 N1 #1       NC%N   N2 #2       NSP    C1 #3       CSP    H1 #4       HNC%
 H2 #5       HNC%
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 N1 #1     -0.966    N2 #2     -0.557    C1 #3      0.683    H1 #4      0.420
 H2 #5      0.420
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 N1 #1      0.000    N2 #2      0.000    C1 #3      0.000    H1 #4      0.000
 H2 #5      0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)    -36.48459
 
 Bond Stretching          0.06688
 Angle Bending            0.16754
 Out-of-Plane Bending     0.00000
 Stretch-Bend             0.03115
 Bond Torsion
     Rotatable Bonds      0.00000
     Ring Bonds           0.00000
     Total Torsion        0.00000
 Nonbonded
     vdW Repulsion        0.00314
     vdW Attraction      -0.02082
     Net vdW             -0.01768
 Electrostatic          -36.73248
 
     RMS gradient =  3.30E-02 Kcal/A
 OPTIMOL>  # anal
 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 #3         43    4     0      1.334    1.341   -0.007     0.028     6.947
 N1 #1      H1 #4         43   28     0      1.024    1.028   -0.004     0.007     6.265
 N1 #1      H2 #5         43   28     0      1.024    1.028   -0.004     0.007     6.265
 N2 #2      C1 #3         42    4     0      1.155    1.160   -0.005     0.025    16.582

      TOTAL BOND STRAIN ENERGY =     0.0669


 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     4   43   28    0     119.603    122.000     -2.397      0.079      0.616
 C1   N1 #1      H2     4   43   28    0     119.603    122.000     -2.397      0.079      0.616
 H1   N1 #1      H2    28   43   28    0     112.684    112.596      0.088      0.000      0.477
 N1   C1 #3      N2    43    4   42    0     179.096    180.000     -0.904      0.010      0.541

     TOTAL ANGLE STRAIN ENERGY =     0.1675


 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     4   43   28    0     119.603     -2.397     -0.007      0.013      0.300
 H1   N1 #1      C1    28   43    4    0     119.603     -2.397     -0.004      0.002      0.100
 C1   N1 #1      H2     4   43   28    0     119.603     -2.397     -0.007      0.013      0.300
 H2   N1 #1      C1    28   43    4    0     119.603     -2.397     -0.004      0.002      0.100
 H1   N1 #1      H2    28   43   28    0     112.684      0.088     -0.004      0.000      0.150
 H2   N1 #1      H1    28   43   28    0     112.684      0.088     -0.004      0.000      0.150

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.0312


 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   H1   H2 #5          4 43 28 28       -28.761       0.000      0.000
 C1   N1   H2   H1 #4          4 43 28 28        28.761       0.000      0.000
 H1   N1   H2   C1 #3         28 43 28  4       -26.964       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
 ------------------------------------------------------------------------------------------------------

   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
   -36.750    -0.018     0.003    -0.021   -36.732     0.000

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


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

 New Subject Molecule:
                                                                       9832115521

 
 
 New Structure Name/Conformational Index: CYGUAN01

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

 RING  2 HAS   1 SUBRINGS
      PI PAIR ON SP2-N           4
 SUBRING  1 has  6 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>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 CL1 #1       12    N1 #2        55    C1 #3         1    N2 #4        40
 C2 #5         3    N3 #6         9    C3 #7        57    C4 #8         1
 C5 #9         1    N4 #10       40    N5 #11       55    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        5    H6 #23        5    H7 #24       28
 H8 #25       28    H9 #26       28    H10 #27      36    H11 #28      36
 H12 #29       5    H13 #30       5    H14 #31       5    H15 #32       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 CL1 #1      CL     N1 #2       NCN+   C1 #3       CR     N2 #4       NC=N
 C2 #5       CGD    N3 #6       N=C    C3 #7       CNN+   C4 #8       CR  
 C5 #9       CR     N4 #10      NC=N   N5 #11      NCN+   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      HC     H6 #23      HC     H7 #24      HNCN
 H8 #25      HNCN   H9 #26      HNCN   H10 #27     HNN+   H11 #28     HNN+
 H12 #29     HC     H13 #30     HC     H14 #31     HC     H15 #32     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 CL1 #1    -0.177    N1 #2     -0.693    C1 #3      0.859    N2 #4     -0.819
 C2 #5      0.550    N3 #6     -0.651    C3 #7      0.910    C4 #8      0.000
 C5 #9      0.000    N4 #10    -0.850    N5 #11    -0.754    C6 #12     0.349
 C7 #13    -0.150    C8 #14    -0.150    C9 #15     0.177    C10 #16   -0.150
 C11 #17   -0.150    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     0.400
 H8 #25     0.400    H9 #26     0.400    H10 #27    0.450    H11 #28    0.450
 H12 #29    0.150    H13 #30    0.150    H14 #31    0.150    H15 #32    0.150
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 CL1 #1     0.000    N1 #2      0.500    C1 #3      0.000    N2 #4      0.000
 C2 #5      0.000    N3 #6      0.000    C3 #7      0.000    C4 #8      0.000
 C5 #9      0.000    N4 #10     0.000    N5 #11     0.500    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
 H12 #29    0.000    H13 #30    0.000    H14 #31    0.000    H15 #32    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)   -254.74397
 
 Bond Stretching          2.92304
 Angle Bending            9.96296
 Out-of-Plane Bending    -0.92147
 Stretch-Bend             0.81360
 Bond Torsion
     Rotatable Bonds     23.93152
     Ring Bonds           2.98527
     Total Torsion       26.91679
 Nonbonded
     vdW Repulsion       70.52949
     vdW Attraction     -38.80751
     Net vdW             31.72198
 Electrostatic         -326.16087
 
     RMS gradient =  2.42E-02 Kcal/A
 OPTIMOL>  # anal
 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
 ----------------------------------------------------------------------------------------
 CL1 #1     C9 #15        12   37     0      1.717    1.721   -0.004     0.004     3.378
 N1 #2      C1 #3         55    1     0      1.480    1.454    0.026     0.221     4.646
 N1 #2      C3 #7         55   57     0      1.333    1.319    0.014     0.099     7.227
 N1 #2      C6 #12        55   37     0      1.367    1.352    0.015     0.102     6.615
 C1 #3      N2 #4          1   40     0      1.441    1.446   -0.005     0.011     4.922
 C1 #3      C4 #8          1    1     0      1.531    1.508    0.023     0.161     4.258
 C1 #3      C5 #9          1    1     0      1.533    1.508    0.025     0.186     4.258
 N2 #4      C2 #5         40    3     0      1.341    1.370   -0.029     0.400     6.110
 N2 #4      H7 #24        40   28     0      1.013    1.018   -0.005     0.013     6.576
 C2 #5      N3 #6          3    9     0      1.283    1.290   -0.007     0.036    10.077
 C2 #5      N4 #10         3   40     0      1.347    1.370   -0.023     0.254     6.110
 N3 #6      C3 #7          9   57     1      1.343    1.345   -0.002     0.002     6.824
 C3 #7      N5 #11        57   55     0      1.315    1.319   -0.004     0.007     7.227
 C4 #8      H1 #18         1    5     0      1.094    1.093    0.001     0.000     4.766
 C4 #8      H2 #19         1    5     0      1.096    1.093    0.003     0.003     4.766
 C4 #8      H3 #20         1    5     0      1.096    1.093    0.003     0.004     4.766
 C5 #9      H4 #21         1    5     0      1.095    1.093    0.002     0.002     4.766
 C5 #9      H5 #22         1    5     0      1.097    1.093    0.004     0.005     4.766
 C5 #9      H6 #23         1    5     0      1.096    1.093    0.003     0.004     4.766
 N4 #10     H8 #25        40   28     0      1.012    1.018   -0.006     0.015     6.576
 N4 #10     H9 #26        40   28     0      1.017    1.018   -0.001     0.001     6.576
 N5 #11     H10 #27       55   36     0      1.011    1.014   -0.003     0.005     6.744
 N5 #11     H11 #28       55   36     0      1.005    1.014   -0.009     0.036     6.744
 C6 #12     C7 #13        37   37     0      1.400    1.374    0.026     0.255     5.573
 C6 #12     C11 #17       37   37     0      1.403    1.374    0.029     0.322     5.573
 C7 #13     C8 #14        37   37     0      1.399    1.374    0.025     0.239     5.573
 C7 #13     H12 #29       37    5     0      1.087    1.084    0.003     0.004     5.306
 C8 #14     C9 #15        37   37     0      1.394    1.374    0.020     0.149     5.573
 C8 #14     H13 #30       37    5     0      1.089    1.084    0.005     0.009     5.306
 C9 #15     C10 #16       37   37     0      1.393    1.374    0.019     0.139     5.573
 C10 #16    C11 #17       37   37     0      1.398    1.374    0.024     0.218     5.573
 C10 #16    H14 #31       37    5     0      1.089    1.084    0.005     0.009     5.306
 C11 #17    H15 #32       37    5     0      1.089    1.084    0.005     0.008     5.306

      TOTAL BOND STRAIN ENERGY =     2.9230


 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 #2      C3     1   55   57    0     120.369    120.606     -0.237      0.001      0.751
 C1   N1 #2      C6     1   55   37    0     120.271    117.035      3.236      0.232      1.032
 C3   N1 #2      C6    57   55   37    0     119.359    115.816      3.543      0.298      1.110
 N1   C1 #3      N2    55    1   40    0     106.346    105.786      0.560      0.009      1.322
 N1   C1 #3      C4    55    1    1    0     110.330    107.604      2.726      0.184      1.150
 N1   C1 #3      C5    55    1    1    0     112.577    107.604      4.973      0.602      1.150
 N2   C1 #3      C4    40    1    1    0     109.085    108.678      0.407      0.004      1.130
 N2   C1 #3      C5    40    1    1    0     107.502    108.678     -1.176      0.035      1.130
 C4   C1 #3      C5     1    1    1    0     110.808    109.608      1.200      0.027      0.851
 C1   N2 #4      C2     1   40    3    0     120.611    118.319      2.292      0.114      1.007
 C1   N2 #4      H7     1   40   28    0     115.803    112.374      3.429      0.173      0.689
 C2   N2 #4      H7     3   40   28    0     117.017    114.808      2.209      0.074      0.700
 N2   C2 #5      N3    40    3    9    0     122.960    128.078     -5.118      0.502      0.844
 N2   C2 #5      N4    40    3   40    0     114.084    117.002     -2.918      0.218      1.146
 N3   C2 #5      N4     9    3   40    0     122.897    128.078     -5.181      0.515      0.844
 C2   N3 #6      C3     3    9   57    1     117.152    115.780      1.372      0.046      1.125
 N1   C3 #7      N3    55   57    9    1     123.039    128.143     -5.104      0.580      0.980
 N1   C3 #7      N5    55   57   55    0     123.100    126.476     -3.376      0.219      0.855
 N3   C3 #7      N5     9   57   55    1     113.860    128.143    -14.283      4.820      0.980
 C1   C4 #8      H1     1    1    5    0     111.667    110.549      1.118      0.017      0.636
 C1   C4 #8      H2     1    1    5    0     111.417    110.549      0.868      0.010      0.636
 C1   C4 #8      H3     1    1    5    0     111.128    110.549      0.579      0.005      0.636
 H1   C4 #8      H2     5    1    5    0     107.549    108.836     -1.287      0.019      0.516
 H1   C4 #8      H3     5    1    5    0     107.400    108.836     -1.436      0.024      0.516
 H2   C4 #8      H3     5    1    5    0     107.465    108.836     -1.371      0.021      0.516
 C1   C5 #9      H4     1    1    5    0     112.039    110.549      1.490      0.031      0.636
 C1   C5 #9      H5     1    1    5    0     111.022    110.549      0.473      0.003      0.636
 C1   C5 #9      H6     1    1    5    0     111.218    110.549      0.669      0.006      0.636
 H4   C5 #9      H5     5    1    5    0     107.222    108.836     -1.614      0.030      0.516
 H4   C5 #9      H6     5    1    5    0     107.960    108.836     -0.876      0.009      0.516
 H5   C5 #9      H6     5    1    5    0     107.152    108.836     -1.684      0.032      0.516
 C2   N4 #10     H8     3   40   28    0     118.282    114.808      3.474      0.181      0.700
 C2   N4 #10     H9     3   40   28    0     113.926    114.808     -0.882      0.012      0.700
 H8   N4 #10     H9    28   40   28    0     111.171    109.160      2.011      0.049      0.560
 C3   N5 #11     H10   57   55   36    0     115.263    119.499     -4.236      0.269      0.663
 C3   N5 #11     H11   57   55   36    0     124.261    119.499      4.762      0.319      0.663
 H10  N5 #11     H11   36   55   36    0     120.475    117.729      2.746      0.058      0.355
 N1   C6 #12     C7    55   37   37    0     121.113    120.163      0.950      0.020      1.002
 N1   C6 #12     C11   55   37   37    0     119.911    120.163     -0.252      0.001      1.002
 C7   C6 #12     C11   37   37   37    0     118.952    119.977     -1.025      0.016      0.669
 C6   C7 #13     C8    37   37   37    0     120.473    119.977      0.496      0.004      0.669
 C6   C7 #13     H12   37   37    5    0     120.909    120.571      0.338      0.001      0.563
 C8   C7 #13     H12   37   37    5    0     118.609    120.571     -1.962      0.048      0.563
 C7   C8 #14     C9    37   37   37    0     119.930    119.977     -0.047      0.000      0.669
 C7   C8 #14     H13   37   37    5    0     119.932    120.571     -0.639      0.005      0.563
 C9   C8 #14     H13   37   37    5    0     120.138    120.571     -0.433      0.002      0.563
 CL1  C9 #15     C8    12   37   37    0     119.872    118.495      1.377      0.039      0.950
 CL1  C9 #15     C10   12   37   37    0     119.881    118.495      1.386      0.040      0.950
 C8   C9 #15     C10   37   37   37    0     120.246    119.977      0.269      0.001      0.669
 C9   C10 #16    C11   37   37   37    0     119.754    119.977     -0.223      0.001      0.669
 C9   C10 #16    H14   37   37    5    0     120.250    120.571     -0.321      0.001      0.563
 C11  C10 #16    H14   37   37    5    0     119.995    120.571     -0.576      0.004      0.563
 C6   C11 #17    C10   37   37   37    0     120.638    119.977      0.661      0.006      0.669
 C6   C11 #17    H15   37   37    5    0     120.299    120.571     -0.272      0.001      0.563
 C10  C11 #17    H15   37   37    5    0     119.055    120.571     -1.516      0.029      0.563

     TOTAL ANGLE STRAIN ENERGY =     9.9630


 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 #2      C3     1   55   57    0     120.369     -0.237      0.026     -0.003      0.166
 C3   N1 #2      C1    57   55    1    0     120.369     -0.237      0.014     -0.002      0.211
 C1   N1 #2      C6     1   55   37    0     120.271      3.236      0.026      0.064      0.300
 C6   N1 #2      C1    37   55    1    0     120.271      3.236      0.015      0.036      0.300
 C3   N1 #2      C6    57   55   37    0     119.359      3.543      0.014      0.037      0.300
 C6   N1 #2      C3    37   55   57    0     119.359      3.543      0.015      0.040      0.300
 N1   C1 #3      N2    55    1   40    0     106.346      0.560      0.026      0.011      0.300
 N2   C1 #3      N1    40    1   55    0     106.346      0.560     -0.005     -0.002      0.300
 N1   C1 #3      C4    55    1    1    0     110.330      2.726      0.026      0.054      0.300
 C4   C1 #3      N1     1    1   55    0     110.330      2.726      0.023      0.048      0.300
 N1   C1 #3      C5    55    1    1    0     112.577      4.973      0.026      0.099      0.300
 C5   C1 #3      N1     1    1   55    0     112.577      4.973      0.025      0.095      0.300
 N2   C1 #3      C4    40    1    1    0     109.085      0.407     -0.005     -0.002      0.300
 C4   C1 #3      N2     1    1   40    0     109.085      0.407      0.023      0.007      0.300
 N2   C1 #3      C5    40    1    1    0     107.502     -1.176     -0.005      0.005      0.300
 C5   C1 #3      N2     1    1   40    0     107.502     -1.176      0.025     -0.022      0.300
 C4   C1 #3      C5     1    1    1    0     110.808      1.200      0.023      0.015      0.206
 C5   C1 #3      C4     1    1    1    0     110.808      1.200      0.025      0.016      0.206
 C1   N2 #4      C2     1   40    3    0     120.611      2.292     -0.005     -0.009      0.300
 C2   N2 #4      C1     3   40    1    0     120.611      2.292     -0.029     -0.051      0.300
 C1   N2 #4      H7     1   40   28    0     115.803      3.429     -0.005     -0.011      0.238
 H7   N2 #4      C1    28   40    1    0     115.803      3.429     -0.005     -0.004      0.091
 C2   N2 #4      H7     3   40   28    0     117.017      2.209     -0.029     -0.037      0.228
 H7   N2 #4      C2    28   40    3    0     117.017      2.209     -0.005     -0.003      0.104
 N2   C2 #5      N3    40    3    9    0     122.960     -5.118     -0.029      0.098      0.260
 N3   C2 #5      N2     9    3   40    0     122.960     -5.118     -0.007      0.061      0.680
 N2   C2 #5      N4    40    3   40    0     114.084     -2.918     -0.029      0.104      0.482
 N4   C2 #5      N2    40    3   40    0     114.084     -2.918     -0.023      0.083      0.482
 N3   C2 #5      N4     9    3   40    0     122.897     -5.181     -0.007      0.062      0.680
 N4   C2 #5      N3    40    3    9    0     122.897     -5.181     -0.023      0.079      0.260
 C2   N3 #6      C3     3    9   57    2     117.152      1.372     -0.007     -0.007      0.300
 C3   N3 #6      C2    57    9    3    2     117.152      1.372     -0.002     -0.002      0.300
 N1   C3 #7      N3    55   57    9    1     123.039     -5.104      0.014     -0.054      0.300
 N3   C3 #7      N1     9   57   55    1     123.039     -5.104     -0.002      0.008      0.300
 N1   C3 #7      N5    55   57   55    0     123.100     -3.376      0.014     -0.015      0.125
 N5   C3 #7      N1    55   57   55    0     123.100     -3.376     -0.004      0.004      0.125
 N3   C3 #7      N5     9   57   55    1     113.860    -14.283     -0.002      0.023      0.300
 N5   C3 #7      N3    55   57    9    1     113.860    -14.283     -0.004      0.039      0.300
 C1   C4 #8      H1     1    1    5    0     111.667      1.118      0.023      0.015      0.227
 H1   C4 #8      C1     5    1    1    0     111.667      1.118      0.001      0.000      0.070
 C1   C4 #8      H2     1    1    5    0     111.417      0.868      0.023      0.012      0.227
 H2   C4 #8      C1     5    1    1    0     111.417      0.868      0.003      0.000      0.070
 C1   C4 #8      H3     1    1    5    0     111.128      0.579      0.023      0.008      0.227
 H3   C4 #8      C1     5    1    1    0     111.128      0.579      0.003      0.000      0.070
 H1   C4 #8      H2     5    1    5    0     107.549     -1.287      0.001      0.000      0.115
 H2   C4 #8      H1     5    1    5    0     107.549     -1.287      0.003     -0.001      0.115
 H1   C4 #8      H3     5    1    5    0     107.400     -1.436      0.001     -0.001      0.115
 H3   C4 #8      H1     5    1    5    0     107.400     -1.436      0.003     -0.001      0.115
 H2   C4 #8      H3     5    1    5    0     107.465     -1.371      0.003     -0.001      0.115
 H3   C4 #8      H2     5    1    5    0     107.465     -1.371      0.003     -0.001      0.115
 C1   C5 #9      H4     1    1    5    0     112.039      1.490      0.025      0.021      0.227
 H4   C5 #9      C1     5    1    1    0     112.039      1.490      0.002      0.001      0.070
 C1   C5 #9      H5     1    1    5    0     111.022      0.473      0.025      0.007      0.227
 H5   C5 #9      C1     5    1    1    0     111.022      0.473      0.004      0.000      0.070
 C1   C5 #9      H6     1    1    5    0     111.218      0.669      0.025      0.010      0.227
 H6   C5 #9      C1     5    1    1    0     111.218      0.669      0.003      0.000      0.070
 H4   C5 #9      H5     5    1    5    0     107.222     -1.614      0.002     -0.001      0.115
 H5   C5 #9      H4     5    1    5    0     107.222     -1.614      0.004     -0.002      0.115
 H4   C5 #9      H6     5    1    5    0     107.960     -0.876      0.002     -0.001      0.115
 H6   C5 #9      H4     5    1    5    0     107.960     -0.876      0.003     -0.001      0.115
 H5   C5 #9      H6     5    1    5    0     107.152     -1.684      0.004     -0.002      0.115
 H6   C5 #9      H5     5    1    5    0     107.152     -1.684      0.003     -0.002      0.115
 C2   N4 #10     H8     3   40   28    0     118.282      3.474     -0.023     -0.047      0.228
 H8   N4 #10     C2    28   40    3    0     118.282      3.474     -0.006     -0.005      0.104
 C2   N4 #10     H9     3   40   28    0     113.926     -0.882     -0.023      0.012      0.228
 H9   N4 #10     C2    28   40    3    0     113.926     -0.882     -0.001      0.000      0.104
 H8   N4 #10     H9    28   40   28    0     111.171      2.011     -0.006     -0.003      0.094
 H9   N4 #10     H8    28   40   28    0     111.171      2.011     -0.001     -0.001      0.094
 C3   N5 #11     H10   57   55   36    0     115.263     -4.236     -0.004      0.003      0.080
 H10  N5 #11     C3    36   55   57    0     115.263     -4.236     -0.003      0.003      0.093
 C3   N5 #11     H11   57   55   36    0     124.261      4.762     -0.004     -0.003      0.080
 H11  N5 #11     C3    36   55   57    0     124.261      4.762     -0.009     -0.010      0.093
 H10  N5 #11     H11   36   55   36    0     120.475      2.746     -0.003     -0.002      0.106
 H11  N5 #11     H10   36   55   36    0     120.475      2.746     -0.009     -0.006      0.106
 N1   C6 #12     C7    55   37   37    0     121.113      0.950      0.015      0.011      0.300
 C7   C6 #12     N1    37   37   55    0     121.113      0.950      0.026      0.019      0.300
 N1   C6 #12     C11   55   37   37    0     119.911     -0.252      0.015     -0.003      0.300
 C11  C6 #12     N1    37   37   55    0     119.911     -0.252      0.029     -0.006      0.300
 C7   C6 #12     C11   37   37   37    0     118.952     -1.025      0.026      0.027     -0.411
 C11  C6 #12     C7    37   37   37    0     118.952     -1.025      0.029      0.031     -0.411
 C6   C7 #13     C8    37   37   37    0     120.473      0.496      0.026     -0.013     -0.411
 C8   C7 #13     C6    37   37   37    0     120.473      0.496      0.025     -0.013     -0.411
 C6   C7 #13     H12   37   37    5    0     120.909      0.338      0.026      0.005      0.250
 H12  C7 #13     C6     5   37   37    0     120.909      0.338      0.003      0.001      0.279
 C8   C7 #13     H12   37   37    5    0     118.609     -1.962      0.025     -0.031      0.250
 H12  C7 #13     C8     5   37   37    0     118.609     -1.962      0.003     -0.004      0.279
 C7   C8 #14     C9    37   37   37    0     119.930     -0.047      0.025      0.001     -0.411
 C9   C8 #14     C7    37   37   37    0     119.930     -0.047      0.020      0.001     -0.411
 C7   C8 #14     H13   37   37    5    0     119.932     -0.639      0.025     -0.010      0.250
 H13  C8 #14     C7     5   37   37    0     119.932     -0.639      0.005     -0.002      0.279
 C9   C8 #14     H13   37   37    5    0     120.138     -0.433      0.020     -0.005      0.250
 H13  C8 #14     C9     5   37   37    0     120.138     -0.433      0.005     -0.001      0.279
 CL1  C9 #15     C8    12   37   37    0     119.872      1.377     -0.004     -0.007      0.500
 C8   C9 #15     CL1   37   37   12    0     119.872      1.377      0.020      0.020      0.300
 CL1  C9 #15     C10   12   37   37    0     119.881      1.386     -0.004     -0.007      0.500
 C10  C9 #15     CL1   37   37   12    0     119.881      1.386      0.019      0.020      0.300
 C8   C9 #15     C10   37   37   37    0     120.246      0.269      0.020     -0.005     -0.411
 C10  C9 #15     C8    37   37   37    0     120.246      0.269      0.019     -0.005     -0.411
 C9   C10 #16    C11   37   37   37    0     119.754     -0.223      0.019      0.004     -0.411
 C11  C10 #16    C9    37   37   37    0     119.754     -0.223      0.024      0.005     -0.411
 C9   C10 #16    H14   37   37    5    0     120.250     -0.321      0.019     -0.004      0.250
 H14  C10 #16    C9     5   37   37    0     120.250     -0.321      0.005     -0.001      0.279
 C11  C10 #16    H14   37   37    5    0     119.995     -0.576      0.024     -0.009      0.250
 H14  C10 #16    C11    5   37   37    0     119.995     -0.576      0.005     -0.002      0.279
 C6   C11 #17    C10   37   37   37    0     120.638      0.661      0.029     -0.020     -0.411
 C10  C11 #17    C6    37   37   37    0     120.638      0.661      0.024     -0.016     -0.411
 C6   C11 #17    H15   37   37    5    0     120.299     -0.272      0.029     -0.005      0.250
 H15  C11 #17    C6     5   37   37    0     120.299     -0.272      0.005     -0.001      0.279
 C10  C11 #17    H15   37   37    5    0     119.055     -1.516      0.024     -0.023      0.250
 H15  C11 #17    C10    5   37   37    0     119.055     -1.516      0.005     -0.005      0.279

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.8136


 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   C3   C6 #12         1 55 57 37        -0.368       0.000      0.020
 C1   N1   C6   C3 #7          1 55 37 57         0.367       0.000      0.020
 C3   N1   C6   C1 #3         57 55 37  1        -0.364       0.000      0.020
 C1   N2   C2   H7 #24         1 40  3 28       -26.117      -0.075     -0.005
 C1   N2   H7   C2 #5          1 40 28  3        24.887      -0.068     -0.005
 C2   N2   H7   C1 #3          3 40 28  1       -25.168      -0.069     -0.005
 N2   C2   N3   N4 #10        40  3  9 40         2.488       0.008      0.057
 N2   C2   N4   N3 #6         40  3 40  9        -2.286       0.007      0.057
 N3   C2   N4   N2 #4          9  3 40 40         2.486       0.008      0.057
 N1   C3   N3   N5 #11        55 57  9 55         0.246       0.000      0.080
 N1   C3   N5   N3 #6         55 57 55  9        -0.247       0.000      0.080
 N3   C3   N5   N1 #2          9 57 55 55         0.226       0.000      0.080
 C2   N4   H8   H9 #26         3 40 28 28        41.597      -0.266     -0.007
 C2   N4   H9   H8 #25         3 40 28 28       -39.762      -0.243     -0.007
 H8   N4   H9   C2 #5         28 40 28  3        38.825      -0.231     -0.007
 C3   N5   H10  H11 #28       57 55 36 36         0.343       0.000      0.020
 C3   N5   H11  H10 #27       57 55 36 36        -0.375       0.000      0.020
 H10  N5   H11  C3 #7         36 55 36 57         0.360       0.000      0.020
 N1   C6   C7   C11 #17       55 37 37 37        -1.560       0.002      0.035
 N1   C6   C11  C7 #13        55 37 37 37         1.541       0.002      0.035
 C7   C6   C11  N1 #2         37 37 37 55        -1.527       0.002      0.035
 C6   C7   C8   H12 #29       37 37 37  5         0.942       0.000      0.015
 C6   C7   H12  C8 #14        37 37  5 37        -0.946       0.000      0.015
 C8   C7   H12  C6 #12        37 37  5 37         0.925       0.000      0.015
 C7   C8   C9   H13 #30       37 37 37  5         0.141       0.000      0.015
 C7   C8   H13  C9 #15        37 37  5 37        -0.141       0.000      0.015
 C9   C8   H13  C7 #13        37 37  5 37         0.141       0.000      0.015
 CL1  C9   C8   C10 #16       12 37 37 37         0.321       0.000      0.035
 CL1  C9   C10  C8 #14        12 37 37 37        -0.321       0.000      0.035
 C8   C9   C10  CL1 #1        37 37 37 12         0.322       0.000      0.035
 C9   C10  C11  H14 #31       37 37 37  5        -0.285       0.000      0.015
 C9   C10  H14  C11 #17       37 37  5 37         0.286       0.000      0.015
 C11  C10  H14  C9 #15        37 37  5 37        -0.286       0.000      0.015
 C6   C11  C10  H15 #32       37 37 37  5         0.881       0.000      0.015
 C6   C11  H15  C10 #16       37 37  5 37        -0.878       0.000      0.015
 C10  C11  H15  C6 #12        37 37  5 37         0.868       0.000      0.015

     TOTAL OUT-OF-PLANE STRAIN ENERGY =    -0.9215


 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
 ------------------------------------------------------------------------------------------------------
 CL1  C9 #15     C8 #14     C7       12  37  37  37     0    -179.897     0.000   0.000   7.000   0.000
 CL1  C9 #15     C8 #14     H13      12  37  37   5     0      -0.060     0.000   0.000   7.000   0.000
 CL1  C9 #15     C10 #16    C11      12  37  37  37     0     179.824     0.000   0.000   7.000   0.000
 CL1  C9 #15     C10 #16    H14      12  37  37   5     0      -0.506     0.001   0.000   7.000   0.000
 N1   C1 #3      N2 #4      C2       55   1  40   3     0      34.996     0.093   0.000   0.000   0.250
 N1   C1 #3      N2 #4      H7       55   1  40  28     0    -174.276     0.006   0.000   0.000   0.250
 N1   C1 #3      C4 #8      H1       55   1   1   5     0      69.865     0.020   0.000   0.000   0.300
 N1   C1 #3      C4 #8      H2       55   1   1   5     0     -50.422     0.018   0.000   0.000   0.300
 N1   C1 #3      C4 #8      H3       55   1   1   5     0    -170.235     0.019   0.000   0.000   0.300
 N1   C1 #3      C5 #9      H4       55   1   1   5     0     -65.604     0.006   0.000   0.000   0.300
 N1   C1 #3      C5 #9      H5       55   1   1   5     0     174.544     0.006   0.000   0.000   0.300
 N1   C1 #3      C5 #9      H6       55   1   1   5     0      55.328     0.004   0.000   0.000   0.300
 N1   C3 #7      N3 #6      C2       55  57   9   3     1      12.942     0.090   0.000   1.800   0.000
 N1   C3 #7      N5 #11     H10      55  57  55  36     0    -179.581     0.001   0.273   8.025   0.692
 N1   C3 #7      N5 #11     H11      55  57  55  36     0       0.834     0.966   0.273   8.025   0.692
 N1   C6 #12     C7 #13     C8       55  37  37  37     0     179.052     0.002   0.000   7.000   0.000
 N1   C6 #12     C7 #13     H12      55  37  37   5     0       0.150     0.000   0.000   7.000   0.000
 N1   C6 #12     C11 #17    C10      55  37  37  37     0    -179.149     0.002   0.000   7.000   0.000
 N1   C6 #12     C11 #17    H15      55  37  37   5     0       1.872     0.007   0.000   7.000   0.000
 C1   N1 #2      C3 #7      N3        1  55  57   9     0       2.838     0.025   0.000  10.000   0.000
 C1   N1 #2      C3 #7      N5        1  55  57  55     0    -176.867     0.036  -0.428  12.044   0.000
 C1   N1 #2      C6 #12     C7        1  55  37  37     0      79.351     4.636   0.000   4.800   0.000
 C1   N1 #2      C6 #12     C11       1  55  37  37     0    -102.449     4.577   0.000   4.800   0.000
 C1   N2 #4      C2 #5      N3        1  40   3   9     0     -23.979     0.644   0.000   3.900   0.000
 C1   N2 #4      C2 #5      N4        1  40   3  40     0     158.746     0.512   0.000   3.900   0.000
 N2   C1 #3      N1 #2      C3       40   1  55  57     0     -24.800     0.000   0.000   0.000   0.000
 N2   C1 #3      N1 #2      C6       40   1  55  37     0     154.774     0.000   0.000   0.000   0.000
 N2   C1 #3      C4 #8      H1       40   1   1   5     0    -173.661     0.008   0.000   0.000   0.300
 N2   C1 #3      C4 #8      H2       40   1   1   5     0      66.052     0.007   0.000   0.000   0.300
 N2   C1 #3      C4 #8      H3       40   1   1   5     0     -53.762     0.008   0.000   0.000   0.300
 N2   C1 #3      C5 #9      H4       40   1   1   5     0     177.606     0.001   0.000   0.000   0.300
 N2   C1 #3      C5 #9      H5       40   1   1   5     0      57.754     0.001   0.000   0.000   0.300
 N2   C1 #3      C5 #9      H6       40   1   1   5     0     -61.462     0.000   0.000   0.000   0.300
 N2   C2 #5      N3 #6      C3       40   3   9  57     0      -2.549     0.032   0.000  16.000   0.000
 N2   C2 #5      N4 #10     H8       40   3  40  28     0     -40.441     1.669   0.178   3.149   0.778
 N2   C2 #5      N4 #10     H9       40   3  40  28     0    -173.865     0.056   0.178   3.149   0.778
 C2   N2 #4      C1 #3      C4        3  40   1   1     0     -83.990     0.086   0.000   0.000   0.250
 C2   N2 #4      C1 #3      C5        3  40   1   1     0     155.794     0.088   0.000   0.000   0.250
 C2   N3 #6      C3 #7      N5        3   9  57  55     1    -167.328     0.087   0.000   1.800   0.000
 N3   C2 #5      N2 #4      H7        9   3  40  28     0    -174.366     0.037   1.496   4.369  -0.417
 N3   C2 #5      N4 #10     H8        9   3  40  28     0     142.282     1.501   1.496   4.369  -0.417
 N3   C2 #5      N4 #10     H9        9   3  40  28     0       8.858     1.196   1.496   4.369  -0.417
 N3   C3 #7      N1 #2      C6        9  57  55  37     0    -176.740     0.032   0.000  10.000   0.000
 N3   C3 #7      N5 #11     H10       9  57  55  36     2       0.689     0.001   0.000   4.800   0.000
 N3   C3 #7      N5 #11     H11       9  57  55  36     2    -178.896     0.002   0.000   4.800   0.000
 C3   N1 #2      C1 #3      C4       57  55   1   1     0      93.368     0.000   0.000   0.000   0.000
 C3   N1 #2      C1 #3      C5       57  55   1   1     0    -142.275     0.000   0.000   0.000   0.000
 C3   N1 #2      C6 #12     C7       57  55  37  37     0    -101.071     4.623   0.000   4.800   0.000
 C3   N1 #2      C6 #12     C11      57  55  37  37     0      77.129     4.562   0.000   4.800   0.000
 C3   N3 #6      C2 #5      N4       57   9   3  40     0     174.488     0.148   0.000  16.000   0.000
 C4   C1 #3      N1 #2      C6        1   1  55  37     0     -87.058     0.000   0.000   0.000   0.000
 C4   C1 #3      N2 #4      H7        1   1  40  28     0      66.737     0.008   0.000   0.000   0.250
 C4   C1 #3      C5 #9      H4        1   1   1   5     0      58.489     0.029   0.639  -0.630   0.264
 C4   C1 #3      C5 #9      H5        1   1   1   5     0     -61.363    -0.012   0.639  -0.630   0.264
 C4   C1 #3      C5 #9      H6        1   1   1   5     0     179.421     0.000   0.639  -0.630   0.264
 C5   C1 #3      N1 #2      C6        1   1  55  37     0      37.299     0.000   0.000   0.000   0.000
 C5   C1 #3      N2 #4      H7        1   1  40  28     0     -53.479     0.007   0.000   0.000   0.250
 C5   C1 #3      C4 #8      H1        1   1   1   5     0     -55.502     0.076   0.639  -0.630   0.264
 C5   C1 #3      C4 #8      H2        1   1   1   5     0    -175.789     0.001   0.639  -0.630   0.264
 C5   C1 #3      C4 #8      H3        1   1   1   5     0      64.398    -0.051   0.639  -0.630   0.264
 N4   C2 #5      N2 #4      H7       40   3  40  28     0       8.359     0.985   0.178   3.149   0.778
 N5   C3 #7      N1 #2      C6       55  57  55  37     0       3.555     0.038   0.000  10.000   0.000
 C6   C7 #13     C8 #14     C9       37  37  37  37     0      -0.254     0.000   0.000   7.000   0.000
 C6   C7 #13     C8 #14     H13      37  37  37   5     0     179.908     0.000   0.000   7.000   0.000
 C6   C11 #17    C10 #16    C9       37  37  37  37     0       0.401     0.000   0.000   7.000   0.000
 C6   C11 #17    C10 #16    H14      37  37  37   5     0    -179.270     0.001   0.000   7.000   0.000
 C7   C6 #12     C11 #17    C10      37  37  37  37     0      -0.910     0.002   0.000   7.000   0.000
 C7   C6 #12     C11 #17    H15      37  37  37   5     0    -179.890     0.000   0.000   7.000   0.000
 C7   C8 #14     C9 #15     C10      37  37  37  37     0      -0.269     0.000   0.000   7.000   0.000
 C8   C7 #13     C6 #12     C11      37  37  37  37     0       0.835     0.001   0.000   7.000   0.000
 C8   C9 #15     C10 #16    C11      37  37  37  37     0       0.196     0.000   0.000   7.000   0.000
 C8   C9 #15     C10 #16    H14      37  37  37   5     0     179.866     0.000   0.000   7.000   0.000
 C9   C8 #14     C7 #13     H12      37  37  37   5     0     178.673     0.004   0.000   7.000   0.000
 C9   C10 #16    C11 #17    H15      37  37  37   5     0     179.393     0.001   0.000   7.000   0.000
 C10  C9 #15     C8 #14     H13      37  37  37   5     0     179.568     0.000   0.000   7.000   0.000
 C11  C6 #12     C7 #13     H12      37  37  37   5     0    -178.067     0.008   0.000   7.000   0.000
 H12  C7 #13     C8 #14     H13       5  37  37   5     0      -1.164     0.003   0.000   7.000   0.000
 H14  C10 #16    C11 #17    H15       5  37  37   5     0      -0.278     0.000   0.000   7.000   0.000

   TOTAL TORSION STRAIN ENERGY =    26.9168


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

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
  -270.507    31.722    70.529   -38.808  -326.161    23.932

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C2 #5      N1 #2       2.667    2.640    4.075   -1.435  -34.928  3.846  0.068 
 N3 #6      C1 #3       2.818    1.547    2.620   -1.072  -48.534  3.867  0.069 
 C3 #7      N2 #4       2.627    3.594    5.353   -1.759  -69.340  3.890  0.070 
 C4 #8      C2 #5       3.156    0.431    1.023   -0.592    0.000  3.961  0.068 
 C4 #8      N3 #6       3.535   -0.036    0.213   -0.249    0.000  3.867  0.069 
 C4 #8      C3 #7       3.286    0.150    0.573   -0.423    0.000  3.914  0.068 
 C5 #9      C2 #5       3.637   -0.039    0.198   -0.237    0.000  3.961  0.068 
 C5 #9      N3 #6       4.158   -0.059    0.027   -0.086    0.000  3.867  0.069 
 C5 #9      C3 #7       3.664   -0.053    0.156   -0.208    0.000  3.914  0.068 
 N4 #10     N1 #2       4.011   -0.064    0.034   -0.098   48.163  3.791  0.071 
 N4 #10     C1 #3       3.574   -0.035    0.218   -0.253  -50.155  3.914  0.070 
 N4 #10     C3 #7       3.507   -0.020    0.255   -0.275  -54.151  3.890  0.070 
 N4 #10     C4 #8       4.113   -0.064    0.037   -0.101    0.000  3.914  0.070 
 N5 #11     C1 #3       3.674   -0.064    0.112   -0.176  -43.324  3.819  0.068 
 N5 #11     N2 #4       3.925   -0.068    0.046   -0.113   51.622  3.791  0.071 
 N5 #11     C2 #5       3.389    0.016    0.324   -0.308  -30.050  3.846  0.068 
 C6 #12     CL1 #1      4.521   -0.110    0.044   -0.154   -4.488  4.142  0.136 
 C6 #12     N2 #4       3.590    0.008    0.308   -0.300  -19.560  4.055  0.068 
 C6 #12     C2 #5       4.023   -0.066    0.084   -0.150   15.651  4.095  0.067 
 C6 #12     N3 #6       3.584   -0.006    0.273   -0.278  -15.570  4.015  0.066 
 C6 #12     C4 #8       3.253    0.411    0.986   -0.575    0.000  4.075  0.067 
 C6 #12     C5 #9       2.889    2.046    3.274   -1.228    0.000  4.075  0.067 
 C6 #12     N5 #11      2.724    2.846    4.318   -1.472  -23.639  3.975  0.064 
 C7 #13     CL1 #1      3.997   -0.130    0.214   -0.344    1.634  4.142  0.136 
 C7 #13     C1 #3       3.248    0.421    1.001   -0.580   -9.725  4.075  0.067 
 C7 #13     N2 #4       4.551   -0.049    0.015   -0.064    8.869  4.055  0.068 
 C7 #13     N3 #6       4.516   -0.047    0.014   -0.061    7.102  4.015  0.066 
 C7 #13     C3 #7       3.294    0.298    0.807   -0.509  -10.165  4.055  0.066 
 C7 #13     C4 #8       3.425    0.143    0.555   -0.412    0.000  4.075  0.067 
 C7 #13     C5 #9       3.656   -0.013    0.257   -0.270    0.000  4.075  0.067 
 C7 #13     N5 #11      3.512    0.011    0.298   -0.288   10.549  3.975  0.064 
 C8 #14     N1 #2       3.684   -0.044    0.167   -0.211    6.932  3.975  0.064 
 C8 #14     C1 #3       4.524   -0.050    0.017   -0.067   -9.351  4.075  0.067 
 C8 #14     C3 #7       4.516   -0.049    0.016   -0.065   -9.925  4.055  0.066 
 C8 #14     C5 #9       4.627   -0.045    0.013   -0.058    0.000  4.075  0.067 
 C8 #14     N5 #11      4.487   -0.045    0.013   -0.058    8.283  3.975  0.064 
 C9 #15     N1 #2       4.171   -0.059    0.035   -0.094   -9.649  3.975  0.064 
 C9 #15     C6 #12      2.804    3.831    5.643   -1.812    5.390  4.193  0.068 
 C10 #16    N1 #2       3.678   -0.043    0.171   -0.213    6.944  3.975  0.064 
 C10 #16    C1 #3       4.649   -0.044    0.012   -0.056   -9.102  4.075  0.067 
 C10 #16    C3 #7       4.376   -0.055    0.025   -0.080  -10.239  4.055  0.066 
 C10 #16    C5 #9       4.424   -0.055    0.023   -0.078    0.000  4.075  0.067 
 C10 #16    N5 #11      4.252   -0.056    0.027   -0.083    8.736  3.975  0.064 
 C10 #16    C7 #13      2.793    3.980    5.837   -1.858    1.971  4.193  0.068 
 C11 #17    CL1 #1      3.995   -0.130    0.216   -0.346    1.635  4.142  0.136 
 C11 #17    C1 #3       3.420    0.148    0.563   -0.416   -9.244  4.075  0.067 
 C11 #17    N2 #4       4.328   -0.059    0.029   -0.089    9.319  4.055  0.068 
 C11 #17    N3 #6       4.323   -0.056    0.025   -0.082    7.416  4.015  0.066 
 C11 #17    C3 #7       3.098    0.800    1.555   -0.755  -10.796  4.055  0.066 
 C11 #17    C4 #8       4.487   -0.052    0.019   -0.071    0.000  4.075  0.067 
 C11 #17    C5 #9       3.395    0.177    0.613   -0.436    0.000  4.075  0.067 
 C11 #17    N5 #11      3.204    0.334    0.855   -0.521   11.547  3.975  0.064 
 C11 #17    C8 #14      2.789    4.043    5.921   -1.877    1.974  4.193  0.068 
 H1 #18     N1 #2       2.827    0.097    0.318   -0.221    0.000  3.409  0.033 
 H1 #18     N2 #4       3.381   -0.026    0.058   -0.084    0.000  3.563  0.030 
 H1 #18     C3 #7       3.832   -0.025    0.011   -0.036    0.000  3.563  0.029 
 H1 #18     C5 #9       2.755    0.331    0.649   -0.317    0.000  3.599  0.028 
 H1 #18     C6 #12      3.144    0.073    0.239   -0.166    0.000  3.793  0.025 
 H1 #18     C7 #13      2.910    0.281    0.555   -0.274    0.000  3.793  0.025 
 H1 #18     C8 #14      4.050   -0.021    0.011   -0.032    0.000  3.793  0.025 
 H2 #19     N1 #2       2.673    0.271    0.588   -0.317    0.000  3.409  0.033 
 H2 #19     N2 #4       2.746    0.318    0.640   -0.322    0.000  3.563  0.030 
 H2 #19     C2 #5       3.003    0.087    0.276   -0.189    0.000  3.633  0.027 
 H2 #19     N3 #6       3.164   -0.012    0.106   -0.118    0.000  3.489  0.031 
 H2 #19     C3 #7       3.077    0.025    0.175   -0.149    0.000  3.563  0.029 
 H2 #19     C5 #9       3.485   -0.027    0.042   -0.069    0.000  3.599  0.028 
 H2 #19     C6 #12      3.570   -0.020    0.053   -0.073    0.000  3.793  0.025 
 H2 #19     C7 #13      3.651   -0.023    0.040   -0.063    0.000  3.793  0.025 
 H3 #20     N1 #2       3.425   -0.033    0.031   -0.064    0.000  3.409  0.033 
 H3 #20     N2 #4       2.646    0.526    0.934   -0.408    0.000  3.563  0.030 
 H3 #20     C2 #5       3.500   -0.026    0.044   -0.070    0.000  3.633  0.027 
 H3 #20     C5 #9       2.818    0.237    0.511   -0.274    0.000  3.599  0.028 
 H4 #21     N1 #2       2.840    0.087    0.302   -0.215    0.000  3.409  0.033 
 H4 #21     N2 #4       3.370   -0.025    0.060   -0.085    0.000  3.563  0.030 
 H4 #21     C4 #8       2.784    0.284    0.580   -0.296    0.000  3.599  0.028 
 H4 #21     C6 #12      2.734    0.626    1.035   -0.408    0.000  3.793  0.025 
 H4 #21     C7 #13      3.161    0.065    0.226   -0.161    0.000  3.793  0.025 
 H4 #21     C8 #14      3.918   -0.024    0.016   -0.040    0.000  3.793  0.025 
 H4 #21     C10 #16     3.972   -0.023    0.014   -0.036    0.000  3.793  0.025 
 H4 #21     C11 #17     3.228    0.037    0.177   -0.140    0.000  3.793  0.025 
 H4 #21     H1 #18      2.566    0.019    0.131   -0.112    0.000  2.970  0.022 
 H5 #22     N1 #2       3.454   -0.032    0.028   -0.060    0.000  3.409  0.033 
 H5 #22     N2 #4       2.646    0.525    0.932   -0.407    0.000  3.563  0.030 
 H5 #22     C4 #8       2.792    0.272    0.563   -0.291    0.000  3.599  0.028 
 H5 #22     C6 #12      3.960   -0.023    0.014   -0.037    0.000  3.793  0.025 
 H5 #22     H1 #18      3.106   -0.020    0.012   -0.032    0.000  2.970  0.022 
 H5 #22     H3 #20      2.643    0.000    0.092   -0.092    0.000  2.970  0.022 
 H6 #23     N1 #2       2.751    0.168    0.432   -0.264    0.000  3.409  0.033 
 H6 #23     N2 #4       2.679    0.449    0.826   -0.377    0.000  3.563  0.030 
 H6 #23     C2 #5       3.799   -0.026    0.015   -0.041    0.000  3.633  0.027 
 H6 #23     C3 #7       3.752   -0.026    0.015   -0.041    0.000  3.563  0.029 
 H6 #23     C4 #8       3.484   -0.027    0.042   -0.069    0.000  3.599  0.028 
 H6 #23     C6 #12      3.032    0.148    0.359   -0.210    0.000  3.793  0.025 
 H6 #23     C11 #17     3.086    0.107    0.295   -0.188    0.000  3.793  0.025 
 H7 #24     N1 #2       3.272   -0.034    0.022   -0.056  -20.777  3.146  0.036 
 H7 #24     C4 #8       2.749    0.073    0.280   -0.207    0.000  3.276  0.033 
 H7 #24     C5 #9       2.621    0.196    0.477   -0.281    0.000  3.276  0.033 
 H7 #24     N4 #10      2.378   -0.009    0.053   -0.062  -34.878  2.602  0.017 
 H7 #24     H3 #20      2.552   -0.011    0.065   -0.076    0.000  2.792  0.021 
 H7 #24     H5 #22      2.431    0.013    0.117   -0.104    0.000  2.792  0.021 
 H7 #24     H6 #23      2.955   -0.019    0.010   -0.029    0.000  2.792  0.021 
 H8 #25     N2 #4       2.503   -0.016    0.028   -0.045  -31.963  2.602  0.017 
 H8 #25     H7 #24      2.240    0.026    0.144   -0.118   23.203  2.614  0.022 
 H9 #26     N3 #6       2.465   -0.017    0.029   -0.045  -25.786  2.561  0.018 
 H10 #27    N1 #2       3.201   -0.035    0.029   -0.064  -23.885  3.146  0.036 
 H10 #27    C2 #5       3.576   -0.027    0.012   -0.039   22.667  3.299  0.033 
 H10 #27    N3 #6       2.311   -0.005    0.063   -0.069  -30.896  2.561  0.018 
 H11 #28    N1 #2       2.625    0.092    0.326   -0.234  -29.030  3.146  0.036 
 H11 #28    C6 #12      2.483    0.691    1.172   -0.481   20.590  3.403  0.031 
 H11 #28    C7 #13      3.087   -0.012    0.106   -0.118   -7.146  3.403  0.031 
 H11 #28    C10 #16     3.569   -0.029    0.017   -0.046   -6.193  3.403  0.031 
 H11 #28    C11 #17     2.779    0.128    0.362   -0.234   -7.924  3.403  0.031 
 H12 #29    N1 #2       2.675    0.268    0.583   -0.316   -9.499  3.409  0.033 
 H12 #29    C1 #3       3.270   -0.012    0.093   -0.105   12.882  3.599  0.028 
 H12 #29    C3 #7       3.458   -0.028    0.042   -0.070   12.919  3.563  0.029 
 H12 #29    C4 #8       2.963    0.097    0.295   -0.199    0.000  3.599  0.028 
 H12 #29    C9 #15      3.393   -0.003    0.098   -0.102    1.921  3.793  0.025 
 H12 #29    C10 #16     3.880   -0.024    0.018   -0.042   -1.901  3.793  0.025 
 H12 #29    C11 #17     3.409   -0.006    0.093   -0.098   -1.620  3.793  0.025 
 H12 #29    H1 #18      2.347    0.157    0.355   -0.198    0.000  2.970  0.022 
 H12 #29    H2 #19      3.005   -0.021    0.019   -0.040    0.000  2.970  0.022 
 H13 #30    CL1 #1      2.848    0.601    1.186   -0.585   -2.281  3.713  0.053 
 H13 #30    C6 #12      3.414   -0.006    0.091   -0.098    3.763  3.793  0.025 
 H13 #30    C10 #16     3.403   -0.005    0.095   -0.100   -1.623  3.793  0.025 
 H13 #30    C11 #17     3.878   -0.024    0.019   -0.043   -1.902  3.793  0.025 
 H13 #30    H12 #29     2.463    0.064    0.209   -0.146    2.230  2.970  0.022 
 H14 #31    CL1 #1      2.850    0.596    1.179   -0.583   -2.280  3.713  0.053 
 H14 #31    C6 #12      3.418   -0.007    0.090   -0.097    3.759  3.793  0.025 
 H14 #31    C7 #13      3.882   -0.024    0.018   -0.042   -1.900  3.793  0.025 
 H14 #31    C8 #14      3.404   -0.005    0.095   -0.099   -1.622  3.793  0.025 
 H15 #32    N1 #2       2.646    0.317    0.656   -0.339   -9.603  3.409  0.033 
 H15 #32    C1 #3       3.547   -0.028    0.034   -0.062   11.889  3.599  0.028 
 H15 #32    C3 #7       3.118    0.013    0.150   -0.137   14.305  3.563  0.029 
 H15 #32    C5 #9       3.453   -0.026    0.048   -0.074    0.000  3.599  0.028 
 H15 #32    N5 #11      3.279   -0.031    0.054   -0.084  -11.287  3.409  0.033 
 H15 #32    C7 #13      3.406   -0.005    0.094   -0.099   -1.621  3.793  0.025 
 H15 #32    C8 #14      3.877   -0.024    0.019   -0.043   -1.902  3.793  0.025 
 H15 #32    C9 #15      3.395   -0.003    0.098   -0.101    1.920  3.793  0.025 
 H15 #32    H6 #23      2.840   -0.020    0.038   -0.058    0.000  2.970  0.022 
 H15 #32    H14 #31     2.471    0.059    0.202   -0.143    2.223  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


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

 New Subject Molecule:
                                                                       9832115521

 
 
 New Structure Name/Conformational Index: DABHAP

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

 RING  2 HAS   1 SUBRINGS
      PI PAIR ON SP2-N          17
 SUBRING  1 has  6 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>  # 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    N7 #7        40    S8 #8        18
 O9 #9        32    O10 #10      32    N11 #11       9    C12 #12       3
 C13 #13       2    C14 #14       2    N15 #15       9    C16 #16       3
 N17 #17      40    O18 #18       6    C19 #19       1    C20 #20       1
 H2 #21        5    H3 #22        5    H5 #23        5    H6 #24        5
 H7 #25       28    H71 #26      28    H13 #27       5    H17 #28      28
 H19 #29       5    H191 #30      5    H192 #31      5    H20 #32       5
 H201 #33      5    H202 #34      5
 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     N7 #7       NC=C   S8 #8       SO2N
 O9 #9       O2S    O10 #10     O2S    N11 #11     N=C    C12 #12     C=N 
 C13 #13     C=C    C14 #14     C=C    N15 #15     N=C    C16 #16     C=N 
 N17 #17     NC=N   O18 #18     OC=C   C19 #19     CR     C20 #20     CR  
 H2 #21      HC     H3 #22      HC     H5 #23      HC     H6 #24      HC  
 H7 #25      HNCC   H71 #26     HNCC   H13 #27     HC     H17 #28     HNCN
 H19 #29     HC     H191 #30    HC     H192 #31    HC     H20 #32     HC  
 H201 #33    HC     H202 #34    HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 C1 #1      0.100    C2 #2     -0.150    C3 #3     -0.150    C4 #4     -0.009
 C5 #5     -0.150    C6 #6     -0.150    N7 #7     -0.900    S8 #8      1.497
 O9 #9     -0.650    O10 #10   -0.650    N11 #11   -0.638    C12 #12    0.486
 C13 #13   -0.136    C14 #14    0.248    N15 #15   -0.621    C16 #16    0.439
 N17 #17   -0.500    O18 #18   -0.357    C19 #19    0.280    C20 #20    0.061
 H2 #21     0.150    H3 #22     0.150    H5 #23     0.150    H6 #24     0.150
 H7 #25     0.400    H71 #26    0.400    H13 #27    0.150    H17 #28    0.400
 H19 #29    0.000    H191 #30   0.000    H192 #31   0.000    H20 #32    0.000
 H201 #33   0.000    H202 #34   0.000
 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    N7 #7      0.000    S8 #8      0.000
 O9 #9      0.000    O10 #10    0.000    N11 #11    0.000    C12 #12    0.000
 C13 #13    0.000    C14 #14    0.000    N15 #15    0.000    C16 #16    0.000
 N17 #17    0.000    O18 #18    0.000    C19 #19    0.000    C20 #20    0.000
 H2 #21     0.000    H3 #22     0.000    H5 #23     0.000    H6 #24     0.000
 H7 #25     0.000    H71 #26    0.000    H13 #27    0.000    H17 #28    0.000
 H19 #29    0.000    H191 #30   0.000    H192 #31   0.000    H20 #32    0.000
 H201 #33   0.000    H202 #34   0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)    -61.26979
 
 Bond Stretching          2.16650
 Angle Bending           16.77954
 Out-of-Plane Bending     0.75437
 Stretch-Bend             0.36669
 Bond Torsion
     Rotatable Bonds      5.32220
     Ring Bonds           0.93177
     Total Torsion        6.25396
 Nonbonded
     vdW Repulsion       72.14803
     vdW Attraction     -37.48184
     Net vdW             34.66618
 Electrostatic         -122.25704
 
     RMS gradient =  2.35E-02 Kcal/A
 OPTIMOL>  # anal
 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     0.243     5.573
 C1 #1      C6 #6         37   37     0      1.399    1.374    0.025     0.240     5.573
 C1 #1      N7 #7         37   40     0      1.399    1.398    0.001     0.000     6.168
 C2 #2      C3 #3         37   37     0      1.397    1.374    0.023     0.206     5.573
 C2 #2      H2 #21        37    5     0      1.087    1.084    0.003     0.004     5.306
 C3 #3      C4 #4         37   37     0      1.395    1.374    0.021     0.177     5.573
 C3 #3      H3 #22        37    5     0      1.088    1.084    0.004     0.005     5.306
 C4 #4      C5 #5         37   37     0      1.397    1.374    0.023     0.194     5.573
 C4 #4      S8 #8         37   18     0      1.783    1.770    0.013     0.040     3.281
 C5 #5      C6 #6         37   37     0      1.397    1.374    0.023     0.200     5.573
 C5 #5      H5 #23        37    5     0      1.087    1.084    0.003     0.004     5.306
 C6 #6      H6 #24        37    5     0      1.087    1.084    0.003     0.004     5.306
 N7 #7      H7 #25        40   28     0      1.015    1.018   -0.003     0.003     6.576
 N7 #7      H71 #26       40   28     0      1.015    1.018   -0.003     0.004     6.576
 S8 #8      O9 #9         18   32     0      1.450    1.450    0.000     0.000    10.748
 S8 #8      O10 #10       18   32     0      1.450    1.450    0.000     0.000    10.748
 S8 #8      N11 #11       18    9     0      1.619    1.626   -0.007     0.015     4.465
 N11 #11    C12 #12        9    3     0      1.295    1.290    0.005     0.020    10.077
 C12 #12    C13 #13        3    2     1      1.488    1.468    0.020     0.132     4.565
 C12 #12    N17 #17        3   40     0      1.371    1.370    0.001     0.000     6.110
 C13 #13    C14 #14        2    2     0      1.346    1.333    0.013     0.104     9.505
 C13 #13    H13 #27        2    5     0      1.079    1.083   -0.004     0.007     5.170
 C14 #14    N15 #15        2    9     1      1.384    1.360    0.024     0.262     6.385
 C14 #14    O18 #18        2    6     0      1.391    1.373    0.018     0.123     5.520
 N15 #15    C16 #16        9    3     0      1.301    1.290    0.011     0.082    10.077
 C16 #16    N17 #17        3   40     0      1.368    1.370   -0.002     0.002     6.110
 C16 #16    C20 #20        3    1     0      1.505    1.492    0.013     0.050     4.190
 N17 #17    H17 #28       40   28     0      1.011    1.018   -0.007     0.024     6.576
 O18 #18    C19 #19        6    1     0      1.424    1.418    0.006     0.012     5.047
 C19 #19    H19 #29        1    5     0      1.095    1.093    0.002     0.002     4.766
 C19 #19    H191 #30       1    5     0      1.094    1.093    0.001     0.000     4.766
 C19 #19    H192 #31       1    5     0      1.095    1.093    0.002     0.002     4.766
 C20 #20    H20 #32        1    5     0      1.093    1.093    0.000     0.000     4.766
 C20 #20    H201 #33       1    5     0      1.094    1.093    0.001     0.000     4.766
 C20 #20    H202 #34       1    5     0      1.094    1.093    0.001     0.000     4.766

      TOTAL BOND STRAIN ENERGY =     2.1665


 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     118.875    119.977     -1.102      0.018      0.669
 C2   C1 #1      N7    37   37   40    0     120.119    121.633     -1.514      0.053      1.045
 C6   C1 #1      N7    37   37   40    0     120.141    121.633     -1.492      0.052      1.045
 C1   C2 #2      C3    37   37   37    0     120.845    119.977      0.868      0.011      0.669
 C1   C2 #2      H2    37   37    5    0     120.131    120.571     -0.440      0.002      0.563
 C3   C2 #2      H2    37   37    5    0     119.024    120.571     -1.547      0.030      0.563
 C2   C3 #3      C4    37   37   37    0     119.284    119.977     -0.693      0.007      0.669
 C2   C3 #3      H3    37   37    5    0     119.649    120.571     -0.922      0.011      0.563
 C4   C3 #3      H3    37   37    5    0     121.060    120.571      0.489      0.003      0.563
 C3   C4 #4      C5    37   37   37    0     120.678    119.977      0.701      0.007      0.669
 C3   C4 #4      S8    37   37   18    0     120.188    113.991      6.197      0.829      1.029
 C5   C4 #4      S8    37   37   18    0     119.134    113.991      5.143      0.575      1.029
 C4   C5 #5      C6    37   37   37    0     119.350    119.977     -0.627      0.006      0.669
 C4   C5 #5      H5    37   37    5    0     120.742    120.571      0.171      0.000      0.563
 C6   C5 #5      H5    37   37    5    0     119.893    120.571     -0.678      0.006      0.563
 C1   C6 #6      C5    37   37   37    0     120.773    119.977      0.796      0.009      0.669
 C1   C6 #6      H6    37   37    5    0     120.105    120.571     -0.466      0.003      0.563
 C5   C6 #6      H6    37   37    5    0     119.121    120.571     -1.450      0.026      0.563
 C1   N7 #7      H7    37   40   28    0     114.149    110.288      3.861      0.211      0.662
 C1   N7 #7      H71   37   40   28    0     114.243    110.288      3.955      0.221      0.662
 H7   N7 #7      H71   28   40   28    0     112.329    109.160      3.169      0.121      0.560
 C4   S8 #8      O9    37   18   32    0     107.540    105.280      2.260      0.165      1.497
 C4   S8 #8      O10   37   18   32    0     105.425    105.280      0.145      0.001      1.497
 C4   S8 #8      N11   37   18    9    0     104.751    102.378      2.373      0.165      1.358
 O9   S8 #8      O10   32   18   32    0     120.009    120.924     -0.915      0.029      1.569
 O9   S8 #8      N11   32   18    9    0     109.602    109.945     -0.343      0.004      1.583
 O10  S8 #8      N11   32   18    9    0     108.412    109.945     -1.533      0.082      1.583
 S8   N11 #11    C12   18    9    3    0     124.357    114.743      9.614      2.278      1.205
 N11  C12 #12    C13    9    3    2    1     128.660    122.253      6.407      0.714      0.831
 N11  C12 #12    N17    9    3   40    0     117.093    128.078    -10.985      2.404      0.844
 C13  C12 #12    N17    2    3   40    1     114.243    123.437     -9.194      1.794      0.910
 C12  C13 #13    C14    3    2    2    1     117.464    111.297      6.167      0.435      0.545
 C12  C13 #13    H13    3    2    5    1     121.937    117.291      4.646      0.223      0.487
 C14  C13 #13    H13    2    2    5    0     120.597    121.004     -0.407      0.002      0.535
 C13  C14 #14    N15    2    2    9    1     124.883    123.536      1.347      0.038      0.960
 C13  C14 #14    O18    2    2    6    0     115.755    121.267     -5.512      0.773      1.117
 N15  C14 #14    O18    9    2    6    1     119.362    120.520     -1.158      0.036      1.214
 C14  N15 #15    C16    2    9    3    1     117.067    109.856      7.211      1.344      1.242
 N15  C16 #16    N17    9    3   40    0     122.772    128.078     -5.306      0.540      0.844
 N15  C16 #16    C20    9    3    1    0     118.899    119.788     -0.889      0.017      0.978
 N17  C16 #16    C20   40    3    1    0     118.327    118.457     -0.130      0.000      0.979
 C12  N17 #17    C16    3   40    3    0     123.558    128.240     -4.682      0.438      0.883
 C12  N17 #17    H17    3   40   28    0     116.420    114.808      1.612      0.039      0.700
 C16  N17 #17    H17    3   40   28    0     120.020    114.808      5.212      0.402      0.700
 C14  O18 #18    C19    2    6    1    0     114.324    103.614     10.710      2.250      0.967
 O18  C19 #19    H19    6    1    5    0     111.076    108.577      2.499      0.105      0.781
 O18  C19 #19    H191   6    1    5    0     107.813    108.577     -0.764      0.010      0.781
 O18  C19 #19    H192   6    1    5    0     111.123    108.577      2.546      0.109      0.781
 H19  C19 #19    H191   5    1    5    0     107.824    108.836     -1.012      0.012      0.516
 H19  C19 #19    H192   5    1    5    0     110.989    108.836      2.153      0.052      0.516
 H191 C19 #19    H192   5    1    5    0     107.849    108.836     -0.987      0.011      0.516
 C16  C20 #20    H20    3    1    5    0     110.737    108.385      2.352      0.078      0.650
 C16  C20 #20    H201   3    1    5    0     109.485    108.385      1.100      0.017      0.650
 C16  C20 #20    H202   3    1    5    0     109.256    108.385      0.871      0.011      0.650
 H20  C20 #20    H201   5    1    5    0     109.142    108.836      0.306      0.001      0.516
 H20  C20 #20    H202   5    1    5    0     109.160    108.836      0.324      0.001      0.516
 H201 C20 #20    H202   5    1    5    0     109.034    108.836      0.198      0.000      0.516

     TOTAL ANGLE STRAIN ENERGY =    16.7795


 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     118.875     -1.102      0.025      0.029     -0.411
 C6   C1 #1      C2    37   37   37    0     118.875     -1.102      0.025      0.029     -0.411
 C2   C1 #1      N7    37   37   40    0     120.119     -1.514      0.025     -0.041      0.429
 N7   C1 #1      C2    40   37   37    0     120.119     -1.514      0.001     -0.002      0.901
 C6   C1 #1      N7    37   37   40    0     120.141     -1.492      0.025     -0.040      0.429
 N7   C1 #1      C6    40   37   37    0     120.141     -1.492      0.001     -0.002      0.901
 C1   C2 #2      C3    37   37   37    0     120.845      0.868      0.025     -0.023     -0.411
 C3   C2 #2      C1    37   37   37    0     120.845      0.868      0.023     -0.021     -0.411
 C1   C2 #2      H2    37   37    5    0     120.131     -0.440      0.025     -0.007      0.250
 H2   C2 #2      C1     5   37   37    0     120.131     -0.440      0.003     -0.001      0.279
 C3   C2 #2      H2    37   37    5    0     119.024     -1.547      0.023     -0.023      0.250
 H2   C2 #2      C3     5   37   37    0     119.024     -1.547      0.003     -0.004      0.279
 C2   C3 #3      C4    37   37   37    0     119.284     -0.693      0.023      0.017     -0.411
 C4   C3 #3      C2    37   37   37    0     119.284     -0.693      0.021      0.015     -0.411
 C2   C3 #3      H3    37   37    5    0     119.649     -0.922      0.023     -0.013      0.250
 H3   C3 #3      C2     5   37   37    0     119.649     -0.922      0.004     -0.002      0.279
 C4   C3 #3      H3    37   37    5    0     121.060      0.489      0.021      0.007      0.250
 H3   C3 #3      C4     5   37   37    0     121.060      0.489      0.004      0.001      0.279
 C3   C4 #4      C5    37   37   37    0     120.678      0.701      0.021     -0.016     -0.411
 C5   C4 #4      C3    37   37   37    0     120.678      0.701      0.023     -0.016     -0.411
 C3   C4 #4      S8    37   37   18    0     120.188      6.197      0.021      0.100      0.300
 S8   C4 #4      C3    18   37   37    0     120.188      6.197      0.013      0.103      0.500
 C5   C4 #4      S8    37   37   18    0     119.134      5.143      0.023      0.087      0.300
 S8   C4 #4      C5    18   37   37    0     119.134      5.143      0.013      0.086      0.500
 C4   C5 #5      C6    37   37   37    0     119.350     -0.627      0.023      0.015     -0.411
 C6   C5 #5      C4    37   37   37    0     119.350     -0.627      0.023      0.015     -0.411
 C4   C5 #5      H5    37   37    5    0     120.742      0.171      0.023      0.002      0.250
 H5   C5 #5      C4     5   37   37    0     120.742      0.171      0.003      0.000      0.279
 C6   C5 #5      H5    37   37    5    0     119.893     -0.678      0.023     -0.010      0.250
 H5   C5 #5      C6     5   37   37    0     119.893     -0.678      0.003     -0.002      0.279
 C1   C6 #6      C5    37   37   37    0     120.773      0.796      0.025     -0.021     -0.411
 C5   C6 #6      C1    37   37   37    0     120.773      0.796      0.023     -0.019     -0.411
 C1   C6 #6      H6    37   37    5    0     120.105     -0.466      0.025     -0.007      0.250
 H6   C6 #6      C1     5   37   37    0     120.105     -0.466      0.003     -0.001      0.279
 C5   C6 #6      H6    37   37    5    0     119.121     -1.450      0.023     -0.021      0.250
 H6   C6 #6      C5     5   37   37    0     119.121     -1.450      0.003     -0.003      0.279
 C1   N7 #7      H7    37   40   28    0     114.149      3.861      0.001      0.002      0.423
 H7   N7 #7      C1    28   40   37    0     114.149      3.861     -0.003     -0.005      0.186
 C1   N7 #7      H71   37   40   28    0     114.243      3.955      0.001      0.002      0.423
 H71  N7 #7      C1    28   40   37    0     114.243      3.955     -0.003     -0.005      0.186
 H7   N7 #7      H71   28   40   28    0     112.329      3.169     -0.003     -0.002      0.094
 H71  N7 #7      H7    28   40   28    0     112.329      3.169     -0.003     -0.002      0.094
 C4   S8 #8      O9    37   18   32    0     107.540      2.260      0.013      0.023      0.300
 O9   S8 #8      C4    32   18   37    0     107.540      2.260      0.000      0.001      0.300
 C4   S8 #8      O10   37   18   32    0     105.425      0.145      0.013      0.001      0.300
 O10  S8 #8      C4    32   18   37    0     105.425      0.145      0.000      0.000      0.300
 C4   S8 #8      N11   37   18    9    0     104.751      2.373      0.013      0.024      0.300
 N11  S8 #8      C4     9   18   37    0     104.751      2.373     -0.007     -0.012      0.300
 O9   S8 #8      O10   32   18   32    0     120.009     -0.915      0.000      0.000      0.404
 O10  S8 #8      O9    32   18   32    0     120.009     -0.915      0.000      0.000      0.404
 O9   S8 #8      N11   32   18    9    0     109.602     -0.343      0.000      0.000      0.300
 N11  S8 #8      O9     9   18   32    0     109.602     -0.343     -0.007      0.002      0.300
 O10  S8 #8      N11   32   18    9    0     108.412     -1.533      0.000      0.000      0.300
 N11  S8 #8      O10    9   18   32    0     108.412     -1.533     -0.007      0.008      0.300
 S8   N11 #11    C12   18    9    3    0     124.357      9.614     -0.007     -0.082      0.500
 C12  N11 #11    S8     3    9   18    0     124.357      9.614      0.005      0.038      0.300
 N11  C12 #12    C13    9    3    2    1     128.660      6.407      0.005      0.052      0.610
 C13  C12 #12    N11    2    3    9    1     128.660      6.407      0.020      0.075      0.227
 N11  C12 #12    N17    9    3   40    0     117.093    -10.985      0.005     -0.099      0.680
 N17  C12 #12    N11   40    3    9    0     117.093    -10.985      0.001     -0.004      0.260
 C13  C12 #12    N17    2    3   40    1     114.243     -9.194      0.020     -0.142      0.300
 N17  C12 #12    C13   40    3    2    1     114.243     -9.194      0.001     -0.004      0.300
 C12  C13 #13    C14    3    2    2    2     117.464      6.167      0.020      0.036      0.112
 C14  C13 #13    C12    2    2    3    2     117.464      6.167      0.013      0.030      0.155
 C12  C13 #13    H13    3    2    5    1     121.937      4.646      0.020      0.063      0.264
 H13  C13 #13    C12    5    2    3    1     121.937      4.646     -0.004     -0.008      0.156
 C14  C13 #13    H13    2    2    5    0     120.597     -0.407      0.013     -0.003      0.207
 H13  C13 #13    C14    5    2    2    0     120.597     -0.407     -0.004      0.001      0.157
 C13  C14 #14    N15    2    2    9    2     124.883      1.347      0.013      0.013      0.300
 N15  C14 #14    C13    9    2    2    2     124.883      1.347      0.024      0.025      0.300
 C13  C14 #14    O18    2    2    6    0     115.755     -5.512      0.013     -0.020      0.118
 O18  C14 #14    C13    6    2    2    0     115.755     -5.512      0.018     -0.143      0.576
 N15  C14 #14    O18    9    2    6    2     119.362     -1.158      0.024     -0.021      0.300
 O18  C14 #14    N15    6    2    9    2     119.362     -1.158      0.018     -0.016      0.300
 C14  N15 #15    C16    2    9    3    1     117.067      7.211      0.024      0.133      0.300
 C16  N15 #15    C14    3    9    2    1     117.067      7.211      0.011      0.059      0.300
 N15  C16 #16    N17    9    3   40    0     122.772     -5.306      0.011     -0.098      0.680
 N17  C16 #16    N15   40    3    9    0     122.772     -5.306     -0.002      0.008      0.260
 N15  C16 #16    C20    9    3    1    0     118.899     -0.889      0.011     -0.007      0.300
 C20  C16 #16    N15    1    3    9    0     118.899     -0.889      0.013     -0.009      0.300
 N17  C16 #16    C20   40    3    1    0     118.327     -0.130     -0.002      0.000      0.300
 C20  C16 #16    N17    1    3   40    0     118.327     -0.130      0.013     -0.001      0.300
 C12  N17 #17    C16    3   40    3    0     123.558     -4.682      0.001     -0.002      0.300
 C16  N17 #17    C12    3   40    3    0     123.558     -4.682     -0.002      0.008      0.300
 C12  N17 #17    H17    3   40   28    0     116.420      1.612      0.001      0.000      0.228
 H17  N17 #17    C12   28   40    3    0     116.420      1.612     -0.007     -0.003      0.104
 C16  N17 #17    H17    3   40   28    0     120.020      5.212     -0.002     -0.007      0.228
 H17  N17 #17    C16   28   40    3    0     120.020      5.212     -0.007     -0.010      0.104
 C14  O18 #18    C19    2    6    1    0     114.324     10.710      0.018      0.181      0.375
 C19  O18 #18    C14    1    6    2    0     114.324     10.710      0.006      0.024      0.157
 O18  C19 #19    H19    6    1    5    0     111.076      2.499      0.006      0.016      0.436
 H19  C19 #19    O18    5    1    6    0     111.076      2.499      0.002      0.000      0.013
 O18  C19 #19    H191   6    1    5    0     107.813     -0.764      0.006     -0.005      0.436
 H191 C19 #19    O18    5    1    6    0     107.813     -0.764      0.001      0.000      0.013
 O18  C19 #19    H192   6    1    5    0     111.123      2.546      0.006      0.016      0.436
 H192 C19 #19    O18    5    1    6    0     111.123      2.546      0.002      0.000      0.013
 H19  C19 #19    H191   5    1    5    0     107.824     -1.012      0.002     -0.001      0.115
 H191 C19 #19    H19    5    1    5    0     107.824     -1.012      0.001      0.000      0.115
 H19  C19 #19    H192   5    1    5    0     110.989      2.153      0.002      0.001      0.115
 H192 C19 #19    H19    5    1    5    0     110.989      2.153      0.002      0.001      0.115
 H191 C19 #19    H192   5    1    5    0     107.849     -0.987      0.001      0.000      0.115
 H192 C19 #19    H191   5    1    5    0     107.849     -0.987      0.002     -0.001      0.115
 C16  C20 #20    H20    3    1    5    0     110.737      2.352      0.013      0.012      0.157
 H20  C20 #20    C16    5    1    3    0     110.737      2.352      0.000      0.000      0.115
 C16  C20 #20    H201   3    1    5    0     109.485      1.100      0.013      0.006      0.157
 H201 C20 #20    C16    5    1    3    0     109.485      1.100      0.001      0.000      0.115
 C16  C20 #20    H202   3    1    5    0     109.256      0.871      0.013      0.004      0.157
 H202 C20 #20    C16    5    1    3    0     109.256      0.871      0.001      0.000      0.115
 H20  C20 #20    H201   5    1    5    0     109.142      0.306      0.000      0.000      0.115
 H201 C20 #20    H20    5    1    5    0     109.142      0.306      0.001      0.000      0.115
 H20  C20 #20    H202   5    1    5    0     109.160      0.324      0.000      0.000      0.115
 H202 C20 #20    H20    5    1    5    0     109.160      0.324      0.001      0.000      0.115
 H201 C20 #20    H202   5    1    5    0     109.034      0.198      0.001      0.000      0.115
 H202 C20 #20    H201   5    1    5    0     109.034      0.198      0.001      0.000      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.3667


 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   N7 #7         37 37 37 40         9.181       0.085      0.046
 C2   C1   N7   C6 #6         37 37 40 37        -9.295       0.087      0.046
 C6   C1   N7   C2 #2         37 37 40 37         9.297       0.087      0.046
 C1   C2   C3   H2 #21        37 37 37  5        -0.061       0.000      0.015
 C1   C2   H2   C3 #3         37 37  5 37         0.061       0.000      0.015
 C3   C2   H2   C1 #1         37 37  5 37        -0.060       0.000      0.015
 C2   C3   C4   H3 #22        37 37 37  5        -0.808       0.000      0.015
 C2   C3   H3   C4 #4         37 37  5 37         0.811       0.000      0.015
 C4   C3   H3   C2 #2         37 37  5 37        -0.823       0.000      0.015
 C3   C4   C5   S8 #8         37 37 37 18         0.000       0.000      0.035
 C3   C4   S8   C5 #5         37 37 18 37         0.000       0.000      0.035
 C5   C4   S8   C3 #3         37 37 18 37         0.000       0.000      0.035
 C4   C5   C6   H5 #23        37 37 37  5        -1.238       0.001      0.015
 C4   C5   H5   C6 #6         37 37  5 37         1.255       0.001      0.015
 C6   C5   H5   C4 #4         37 37  5 37        -1.244       0.001      0.015
 C1   C6   C5   H6 #24        37 37 37  5         0.204       0.000      0.015
 C1   C6   H6   C5 #5         37 37  5 37        -0.202       0.000      0.015
 C5   C6   H6   C1 #1         37 37  5 37         0.200       0.000      0.015
 C1   N7   H7   H71 #26       37 40 28 28        43.330       0.165      0.004
 C1   N7   H71  H7 #25        37 40 28 28       -43.370       0.165      0.004
 H7   N7   H71  C1 #1         28 40 28 37        42.602       0.159      0.004
 N11  C12  C13  N17 #17        9  3  2 40        -0.592       0.001      0.130
 N11  C12  N17  C13 #13        9  3 40  2         0.520       0.001      0.130
 C13  C12  N17  N11 #11        2  3 40  9        -0.507       0.001      0.130
 C12  C13  C14  H13 #27        3  2  2  5        -0.474       0.000      0.012
 C12  C13  H13  C14 #14        3  2  5  2         0.496       0.000      0.012
 C14  C13  H13  C12 #12        2  2  5  3        -0.489       0.000      0.012
 C13  C14  N15  O18 #18        2  2  9  6         0.000       0.000      0.020
 C13  C14  O18  N15 #15        2  2  6  9         0.000       0.000      0.020
 N15  C14  O18  C13 #13        9  2  6  2         0.000       0.000      0.020
 N15  C16  N17  C20 #20        9  3 40  1         0.432       0.001      0.130
 N15  C16  C20  N17 #17        9  3  1 40        -0.415       0.000      0.130
 N17  C16  C20  N15 #15       40  3  1  9         0.412       0.000      0.130
 C12  N17  C16  H17 #28        3 40  3 28         0.423       0.000     -0.005
 C12  N17  H17  C16 #16        3 40 28  3        -0.393       0.000     -0.005
 C16  N17  H17  C12 #12        3 40 28  3         0.407       0.000     -0.005

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.7544


 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       1.927     0.008   0.000   7.000   0.000
 C1   C2 #2      C3 #3      H3       37  37  37   5     0    -179.003     0.002   0.000   7.000   0.000
 C1   C6 #6      C5 #5      C4       37  37  37  37     0      -2.007     0.009   0.000   7.000   0.000
 C1   C6 #6      C5 #5      H5       37  37  37   5     0     179.421     0.001   0.000   7.000   0.000
 C2   C1 #1      C6 #6      C5       37  37  37  37     0       4.953     0.052   0.000   7.000   0.000
 C2   C1 #1      C6 #6      H6       37  37  37   5     0    -174.811     0.057   0.000   7.000   0.000
 C2   C1 #1      N7 #7      H7       37  37  40  28     0     -29.644     3.020   0.715   2.628   3.355
 C2   C1 #1      N7 #7      H71      37  37  40  28     0    -160.831     1.079   0.715   2.628   3.355
 C2   C3 #3      C4 #4      C5       37  37  37  37     0       1.111     0.003   0.000   7.000   0.000
 C2   C3 #3      C4 #4      S8       37  37  37  18     0    -178.832     0.003   0.000   7.000   0.000
 C3   C2 #2      C1 #1      C6       37  37  37  37     0      -4.915     0.051   0.000   7.000   0.000
 C3   C2 #2      C1 #1      N7       37  37  37  40     0    -174.286     0.069   0.000   7.000   0.000
 C3   C4 #4      C5 #5      C6       37  37  37  37     0      -1.071     0.002   0.000   7.000   0.000
 C3   C4 #4      C5 #5      H5       37  37  37   5     0     177.489     0.013   0.000   7.000   0.000
 C3   C4 #4      S8 #8      O9       37  37  18  32     0      13.817    -0.759  -0.173  -0.965  -0.610
 C3   C4 #4      S8 #8      O10      37  37  18  32     0    -115.332    -1.439  -0.173  -0.965  -0.610
 C3   C4 #4      S8 #8      N11      37  37  18   9     0     130.372    -0.975   0.000  -1.200  -0.300
 C4   C3 #3      C2 #2      H2       37  37  37   5     0    -178.004     0.008   0.000   7.000   0.000
 C4   C5 #5      C6 #6      H6       37  37  37   5     0     177.760     0.011   0.000   7.000   0.000
 C4   S8 #8      N11 #11    C12      37  18   9   3     0     -69.489     0.000   0.000   0.000   0.000
 C5   C4 #4      C3 #3      H3       37  37  37   5     0    -177.946     0.009   0.000   7.000   0.000
 C5   C4 #4      S8 #8      O9       37  37  18  32     0    -166.126    -0.135  -0.173  -0.965  -0.610
 C5   C4 #4      S8 #8      O10      37  37  18  32     0      64.725    -0.922  -0.173  -0.965  -0.610
 C5   C4 #4      S8 #8      N11      37  37  18   9     0     -49.571    -0.717   0.000  -1.200  -0.300
 C5   C6 #6      C1 #1      N7       37  37  37  40     0     174.322     0.069   0.000   7.000   0.000
 C6   C1 #1      C2 #2      H2       37  37  37   5     0     175.014     0.053   0.000   7.000   0.000
 C6   C1 #1      N7 #7      H7       37  37  40  28     0     161.120     1.049   0.715   2.628   3.355
 C6   C1 #1      N7 #7      H71      37  37  40  28     0      29.933     3.005   0.715   2.628   3.355
 C6   C5 #5      C4 #4      S8       37  37  37  18     0     178.872     0.003   0.000   7.000   0.000
 N7   C1 #1      C2 #2      H2       40  37  37   5     0       5.643     0.068   0.000   7.000   0.000
 N7   C1 #1      C6 #6      H6       40  37  37   5     0      -5.443     0.063   0.000   7.000   0.000
 S8   C4 #4      C3 #3      H3       18  37  37   5     0       2.112     0.010   0.000   7.000   0.000
 S8   C4 #4      C5 #5      H5       18  37  37   5     0      -2.568     0.014   0.000   7.000   0.000
 S8   N11 #11    C12 #12    C13      18   9   3   2     0       0.659     0.002   0.000  16.000   0.000
 S8   N11 #11    C12 #12    N17      18   9   3  40     0     179.994     0.000   0.000  16.000   0.000
 O9   S8 #8      N11 #11    C12      32  18   9   3     0      45.636     0.000   0.000   0.000   0.000
 O10  S8 #8      N11 #11    C12      32  18   9   3     0     178.331     0.000   0.000   0.000   0.000
 N11  C12 #12    C13 #13    C14       9   3   2   2     1     178.357     0.002   0.296   1.514   0.481
 N11  C12 #12    C13 #13    H13       9   3   2   5     1      -2.203    -0.756  -0.290   1.519  -0.470
 N11  C12 #12    N17 #17    C16       9   3  40   3     0    -178.515     0.003   0.000   3.900   0.000
 N11  C12 #12    N17 #17    H17       9   3  40  28     0       1.957     1.085   1.496   4.369  -0.417
 C12  C13 #13    C14 #14    N15       3   2   2   9     0       0.213     0.000   0.000  12.000   0.000
 C12  C13 #13    C14 #14    O18       3   2   2   6     0    -179.776     0.000   0.000  12.000   0.000
 C12  N17 #17    C16 #16    N15       3  40   3   9     0       0.027     0.000   0.000   3.900   0.000
 C12  N17 #17    C16 #16    C20       3  40   3   1     0     179.537     0.000   0.000   3.900   0.000
 C13  C12 #12    N17 #17    C16       2   3  40   3     2       0.915     0.001   0.000   3.600   0.000
 C13  C12 #12    N17 #17    H17       2   3  40  28     2    -178.613     0.002   0.000   3.600   0.000
 C13  C14 #14    N15 #15    C16       2   2   9   3     1       0.744     0.000   0.000   1.800   0.000
 C13  C14 #14    O18 #18    C19       2   2   6   1     0    -176.181     0.005  -1.953   3.953  -1.055
 C14  C13 #13    C12 #12    N17       2   2   3  40     1      -0.994     0.001   0.000   2.500   0.000
 C14  N15 #15    C16 #16    N17       2   9   3  40     0      -0.879     0.004   0.000  16.000   0.000
 C14  N15 #15    C16 #16    C20       2   9   3   1     0     179.614     0.001   0.000  16.000   0.000
 C14  O18 #18    C19 #19    H19       2   6   1   5     0     -63.261     0.002   0.000   0.000   0.306
 C14  O18 #18    C19 #19    H191      2   6   1   5     0     178.809     0.000   0.000   0.000   0.306
 C14  O18 #18    C19 #19    H192      2   6   1   5     0      60.822     0.000   0.000   0.000   0.306
 N15  C14 #14    C13 #13    H13       9   2   2   5     0    -179.235     0.002   0.000  12.000   0.000
 N15  C14 #14    O18 #18    C19       9   2   6   1     2       3.829     0.016   0.000   3.600   0.000
 N15  C16 #16    N17 #17    H17       9   3  40  28     0     179.539     0.000   1.496   4.369  -0.417
 N15  C16 #16    C20 #20    H20       9   3   1   5     0      -4.583     0.298   0.000   0.400   0.300
 N15  C16 #16    C20 #20    H201      9   3   1   5     0    -124.974     0.564   0.000   0.400   0.300
 N15  C16 #16    C20 #20    H202      9   3   1   5     0     115.683     0.621   0.000   0.400   0.300
 C16  N15 #15    C14 #14    O18       3   9   2   6     1    -179.267     0.000   0.000   1.800   0.000
 N17  C12 #12    C13 #13    H13      40   3   2   5     1     178.447     0.002   0.000   2.500   0.000
 N17  C16 #16    C20 #20    H20      40   3   1   5     0     175.888     0.006   0.000   0.400   0.300
 N17  C16 #16    C20 #20    H201     40   3   1   5     0      55.497     0.276   0.000   0.400   0.300
 N17  C16 #16    C20 #20    H202     40   3   1   5     0     -63.847     0.325   0.000   0.400   0.300
 O18  C14 #14    C13 #13    H13       6   2   2   5     0       0.775     0.002   0.000  12.000   0.000
 C20  C16 #16    N17 #17    H17       1   3  40  28     0      -0.951     0.001   0.000   3.900   0.000
 H2   C2 #2      C3 #3      H3        5  37  37   5     0       1.066     0.002   0.000   7.000   0.000
 H5   C5 #5      C6 #6      H6        5  37  37   5     0      -0.813     0.001   0.000   7.000   0.000

   TOTAL TORSION STRAIN ENERGY =     6.2540


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

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
   -82.269    34.666    72.148   -37.482  -122.257     5.322

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C4 #4      C1 #1       2.798    3.922    5.763   -1.840   -0.079  4.193  0.068 
 C5 #5      C2 #2       2.792    4.005    5.870   -1.866    1.972  4.193  0.068 
 C6 #6      C3 #3       2.793    3.981    5.839   -1.858    1.971  4.193  0.068 
 N7 #7      C3 #3       3.705   -0.034    0.210   -0.245    8.954  4.055  0.068 
 N7 #7      C4 #4       4.191   -0.065    0.044   -0.109    0.634  4.055  0.068 
 N7 #7      C5 #5       3.704   -0.034    0.211   -0.245    8.956  4.055  0.068 
 S8 #8      C1 #1       4.580   -0.097    0.032   -0.129   10.736  4.100  0.133 
 S8 #8      C2 #2       4.058   -0.133    0.152   -0.285  -13.612  4.100  0.133 
 S8 #8      C6 #6       4.050   -0.133    0.156   -0.289  -13.641  4.100  0.133 
 O9 #9      C2 #2       4.333   -0.051    0.020   -0.071    7.388  3.955  0.064 
 O9 #9      C3 #3       2.944    1.107    1.977   -0.870    8.111  3.955  0.064 
 O9 #9      C5 #5       3.884   -0.064    0.081   -0.145    6.172  3.955  0.064 
 O10 #10    C3 #3       3.618   -0.034    0.196   -0.230    6.620  3.955  0.064 
 O10 #10    C5 #5       3.178    0.354    0.887   -0.532    7.522  3.955  0.064 
 O10 #10    C6 #6       4.481   -0.044    0.013   -0.057    7.146  3.955  0.064 
 N11 #11    C3 #3       3.840   -0.061    0.117   -0.178    6.127  4.015  0.066 
 N11 #11    C5 #5       3.119    0.631    1.313   -0.682    7.520  4.015  0.066 
 N11 #11    C6 #6       4.434   -0.051    0.018   -0.069    7.088  4.015  0.066 
 C12 #12    C3 #3       4.163   -0.066    0.054   -0.120   -5.741  4.095  0.067 
 C12 #12    C4 #4       3.269    0.412    0.989   -0.577   -0.328  4.095  0.067 
 C12 #12    C5 #5       3.674   -0.013    0.259   -0.271   -6.495  4.095  0.067 
 C12 #12    O9 #9       3.002    0.549    1.204   -0.654  -25.754  3.823  0.068 
 C12 #12    O10 #10     3.723   -0.067    0.096   -0.162  -20.835  3.823  0.068 
 C13 #13    C2 #2       4.724   -0.048    0.014   -0.062    1.415  4.193  0.068 
 C13 #13    C3 #3       3.827   -0.033    0.213   -0.246    1.742  4.193  0.068 
 C13 #13    C4 #4       3.427    0.271    0.773   -0.502    0.117  4.193  0.068 
 C13 #13    C5 #5       4.082   -0.066    0.095   -0.162    1.635  4.193  0.068 
 C13 #13    S8 #8       3.144    1.537    3.029   -1.491  -15.829  4.100  0.133 
 C13 #13    O9 #9       3.019    0.790    1.531   -0.740    9.537  3.955  0.064 
 C13 #13    O10 #10     4.538   -0.041    0.011   -0.052    6.379  3.955  0.064 
 C14 #14    C4 #4       4.644   -0.051    0.018   -0.069   -0.158  4.193  0.068 
 C14 #14    S8 #8       4.480   -0.107    0.042   -0.149   27.182  4.100  0.133 
 C14 #14    O9 #9       4.301   -0.053    0.022   -0.074  -12.289  3.955  0.064 
 C14 #14    N11 #11     3.658   -0.031    0.213   -0.244  -10.616  4.015  0.066 
 N15 #15    N11 #11     4.117   -0.059    0.025   -0.084   31.570  3.789  0.072 
 N15 #15    C12 #12     2.830    1.585    2.669   -1.084  -26.079  3.892  0.069 
 C16 #16    N11 #11     3.555   -0.034    0.215   -0.249  -19.351  3.892  0.069 
 C16 #16    C13 #13     2.746    3.678    5.436   -1.757   -5.302  4.095  0.067 
 N17 #17    C4 #4       4.476   -0.052    0.019   -0.071    0.330  4.055  0.068 
 N17 #17    C5 #5       4.586   -0.047    0.014   -0.060    5.372  4.055  0.068 
 N17 #17    S8 #8       3.816   -0.133    0.211   -0.344  -48.214  3.945  0.138 
 N17 #17    O9 #9       4.309   -0.047    0.012   -0.060   24.759  3.767  0.072 
 N17 #17    C14 #14     2.672    4.419    6.410   -1.992  -11.330  4.055  0.068 
 O18 #18    C12 #12     3.684   -0.065    0.099   -0.164  -11.553  3.799  0.067 
 O18 #18    C16 #16     3.562   -0.053    0.151   -0.205  -10.798  3.799  0.067 
 O18 #18    N17 #17     4.063   -0.058    0.024   -0.083   14.398  3.742  0.071 
 C19 #19    C13 #13     3.585    0.019    0.325   -0.306   -2.601  4.075  0.067 
 C19 #19    N15 #15     2.659    2.960    4.513   -1.553  -15.985  3.867  0.069 
 C19 #19    C16 #16     3.959   -0.068    0.068   -0.136   10.182  3.961  0.068 
 C20 #20    C12 #12     3.761   -0.060    0.130   -0.190    1.936  3.961  0.068 
 C20 #20    C13 #13     4.251   -0.062    0.039   -0.101   -0.639  4.075  0.067 
 C20 #20    C14 #14     3.684   -0.022    0.235   -0.257    1.008  4.075  0.067 
 H2 #21     C4 #4       3.391   -0.003    0.099   -0.102   -0.098  3.793  0.025 
 H2 #21     C5 #5       3.878   -0.024    0.018   -0.042   -1.902  3.793  0.025 
 H2 #21     C6 #6       3.398   -0.004    0.096   -0.101   -1.625  3.793  0.025 
 H2 #21     N7 #7       2.663    0.485    0.877   -0.392  -12.395  3.563  0.030 
 H3 #22     C1 #1       3.412   -0.006    0.092   -0.098    1.079  3.793  0.025 
 H3 #22     C5 #5       3.416   -0.007    0.091   -0.097   -1.617  3.793  0.025 
 H3 #22     C6 #6       3.881   -0.024    0.018   -0.042   -1.901  3.793  0.025 
 H3 #22     S8 #8       2.918    0.316    0.773   -0.458   18.843  3.643  0.054 
 H3 #22     O9 #9       2.561    0.447    0.853   -0.407  -12.402  3.368  0.034 
 H3 #22     C13 #13     3.913   -0.024    0.016   -0.040   -1.705  3.793  0.025 
 H3 #22     H2 #21      2.463    0.064    0.209   -0.146    2.230  2.970  0.022 
 H5 #23     C1 #1       3.413   -0.006    0.092   -0.098    1.079  3.793  0.025 
 H5 #23     C2 #2       3.879   -0.024    0.018   -0.042   -1.902  3.793  0.025 
 H5 #23     C3 #3       3.414   -0.006    0.091   -0.098   -1.618  3.793  0.025 
 H5 #23     S8 #8       2.889    0.374    0.862   -0.488   19.028  3.643  0.054 
 H5 #23     O10 #10     3.040   -0.011    0.123   -0.134  -10.477  3.368  0.034 
 H5 #23     N11 #11     2.875    0.106    0.325   -0.219  -10.866  3.489  0.031 
 H5 #23     C12 #12     3.575   -0.027    0.034   -0.061    6.672  3.633  0.027 
 H6 #24     C2 #2       3.398   -0.004    0.097   -0.101   -1.625  3.793  0.025 
 H6 #24     C3 #3       3.880   -0.024    0.018   -0.042   -1.901  3.793  0.025 
 H6 #24     C4 #4       3.392   -0.003    0.099   -0.102   -0.098  3.793  0.025 
 H6 #24     N7 #7       2.662    0.486    0.879   -0.392  -12.396  3.563  0.030 
 H6 #24     H5 #23      2.468    0.061    0.204   -0.144    2.226  2.970  0.022 
 H7 #25     C2 #2       2.589    0.402    0.770   -0.368   -5.662  3.403  0.031 
 H7 #25     C6 #6       3.283   -0.030    0.049   -0.079   -4.484  3.403  0.031 
 H7 #25     H2 #21      2.423    0.015    0.121   -0.106    8.057  2.792  0.021 
 H71 #26    C2 #2       3.283   -0.030    0.050   -0.079   -4.484  3.403  0.031 
 H71 #26    C6 #6       2.592    0.396    0.761   -0.365   -5.656  3.403  0.031 
 H71 #26    H6 #24      2.427    0.014    0.119   -0.105    8.045  2.792  0.021 
 H13 #27    C2 #2       4.035   -0.022    0.011   -0.033   -1.829  3.793  0.025 
 H13 #27    C3 #3       3.080    0.112    0.302   -0.190   -2.387  3.793  0.025 
 H13 #27    C4 #4       3.017    0.161    0.378   -0.217   -0.146  3.793  0.025 
 H13 #27    C5 #5       3.952   -0.023    0.014   -0.038   -1.867  3.793  0.025 
 H13 #27    S8 #8       2.906    0.339    0.809   -0.470   25.225  3.643  0.054 
 H13 #27    O9 #9       2.467    0.725    1.242   -0.517  -12.866  3.368  0.034 
 H13 #27    N11 #11     2.870    0.109    0.331   -0.222   -8.162  3.489  0.031 
 H13 #27    N15 #15     3.388   -0.030    0.045   -0.076   -6.748  3.489  0.031 
 H13 #27    C16 #16     3.824   -0.025    0.014   -0.039    5.645  3.633  0.027 
 H13 #27    N17 #17     3.400   -0.027    0.054   -0.081   -5.414  3.563  0.030 
 H13 #27    O18 #18     2.520    0.478    0.903   -0.425   -5.185  3.325  0.035 
 H13 #27    H3 #22      2.975   -0.022    0.021   -0.043    2.470  2.970  0.022 
 H17 #28    N11 #11     2.423   -0.015    0.036   -0.051  -25.699  2.561  0.018 
 H17 #28    C13 #13     3.321   -0.031    0.043   -0.073   -4.007  3.403  0.031 
 H17 #28    C14 #14     3.683   -0.026    0.011   -0.037    8.813  3.403  0.031 
 H17 #28    C20 #20     2.626    0.189    0.467   -0.278    2.271  3.276  0.033 
 H19 #29    C13 #13     3.954   -0.023    0.014   -0.037    0.000  3.793  0.025 
 H19 #29    C14 #14     2.683    0.774    1.234   -0.460    0.000  3.793  0.025 
 H19 #29    N15 #15     2.619    0.478    0.877   -0.399    0.000  3.489  0.031 
 H19 #29    C16 #16     3.858   -0.024    0.013   -0.037    0.000  3.633  0.027 
 H191 #30   C14 #14     3.281    0.020    0.146   -0.126    0.000  3.793  0.025 
 H191 #30   N15 #15     3.745   -0.027    0.012   -0.039    0.000  3.489  0.031 
 H192 #31   C13 #13     3.905   -0.024    0.017   -0.041    0.000  3.793  0.025 
 H192 #31   C14 #14     2.666    0.832    1.311   -0.479    0.000  3.793  0.025 
 H192 #31   N15 #15     2.640    0.430    0.809   -0.379    0.000  3.489  0.031 
 H192 #31   C16 #16     3.853   -0.025    0.013   -0.037    0.000  3.633  0.027 
 H20 #32    C14 #14     3.906   -0.024    0.017   -0.041    0.000  3.793  0.025 
 H20 #32    N15 #15     2.525    0.756    1.261   -0.504    0.000  3.489  0.031 
 H20 #32    N17 #17     3.378   -0.026    0.058   -0.084    0.000  3.563  0.030 
 H201 #33   N15 #15     3.154   -0.011    0.110   -0.120    0.000  3.489  0.031 
 H201 #33   N17 #17     2.730    0.347    0.681   -0.334    0.000  3.563  0.030 
 H201 #33   H17 #28     2.616   -0.017    0.048   -0.065    0.000  2.792  0.021 
 H202 #34   N15 #15     3.099    0.001    0.136   -0.135    0.000  3.489  0.031 
 H202 #34   N17 #17     2.783    0.261    0.556   -0.295    0.000  3.563  0.030 
 H202 #34   H17 #28     2.723   -0.021    0.029   -0.050    0.000  2.792  0.021 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


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

 New Subject Molecule:
                                                                       9832115521

 
 
 New Structure Name/Conformational Index: DABLIB

 RING  1 HAS   3 SUBRINGS
  SUBRING           1 IS A 3-MEMBERED RING
  SUBRING           3 IS A 3-MEMBERED RING
 SUBRING  2 has  0 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>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 C1 #1        22    C2 #2         1    C3 #3        22    F1 #4        11
 F2 #5        11    H1 #6         5    H2 #7         5    C1B #8       22
 C1J #9       22    H2J #10       5    C2H #11       1    H1B #12       5
 C1H #13      22    C3H #14      22    H1J #15       5    H2H #16       5
 H2B #17       5    H1H #18       5    F1H #19      11    F2H #20      11
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 C1 #1       CR3R   C2 #2       CR     C3 #3       CR3R   F1 #4       F   
 F2 #5       F      H1 #6       HC     H2 #7       HC     C1B #8      CR3R
 C1J #9      CR3R   H2J #10     HC     C2H #11     CR     H1B #12     HC  
 C1H #13     CR3R   C3H #14     CR3R   H1J #15     HC     H2H #16     HC  
 H2B #17     HC     H1H #18     HC     F1H #19     F      F2H #20     F   
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 C1 #1     -0.195    C2 #2      0.190    C3 #3      0.463    F1 #4     -0.232
 F2 #5     -0.232    H1 #6      0.100    H2 #7      0.000    C1B #8    -0.195
 C1J #9    -0.195    H2J #10    0.000    C2H #11    0.190    H1B #12    0.100
 C1H #13   -0.195    C3H #14    0.463    H1J #15    0.100    H2H #16    0.000
 H2B #17    0.000    H1H #18    0.100    F1H #19   -0.232    F2H #20   -0.232
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 C1 #1      0.000    C2 #2      0.000    C3 #3      0.000    F1 #4      0.000
 F2 #5      0.000    H1 #6      0.000    H2 #7      0.000    C1B #8     0.000
 C1J #9     0.000    H2J #10    0.000    C2H #11    0.000    H1B #12    0.000
 C1H #13    0.000    C3H #14    0.000    H1J #15    0.000    H2H #16    0.000
 H2B #17    0.000    H1H #18    0.000    F1H #19    0.000    F2H #20    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     -0.78636
 
 Bond Stretching          0.92303
 Angle Bending            7.79435
 Out-of-Plane Bending     0.00000
 Stretch-Bend            -0.70921
 Bond Torsion
     Rotatable Bonds      0.00000
     Ring Bonds          14.50129
     Total Torsion       14.50129
 Nonbonded
     vdW Repulsion       19.71748
     vdW Attraction     -14.03975
     Net vdW              5.67773
 Electrostatic          -28.97355
 
     RMS gradient =  2.23E-02 Kcal/A
 OPTIMOL>  # anal
 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         22    1     0      1.494    1.482    0.012     0.042     4.286
 C1 #1      C3 #3         22   22     0      1.486    1.499   -0.013     0.051     3.969
 C1 #1      H1 #6         22    5     0      1.083    1.082    0.001     0.001     5.191
 C1 #1      C1B #8        22   22     0      1.520    1.499    0.021     0.117     3.969
 C2 #2      H2 #7          1    5     0      1.097    1.093    0.004     0.005     4.766
 C2 #2      C1J #9         1   22     0      1.494    1.482    0.012     0.042     4.286
 C2 #2      H2J #10        1    5     0      1.097    1.093    0.004     0.005     4.766
 C3 #3      F1 #4         22   11     0      1.375    1.389   -0.014     0.074     5.296
 C3 #3      F2 #5         22   11     0      1.375    1.389   -0.014     0.074     5.296
 C3 #3      C1B #8        22   22     0      1.486    1.499   -0.013     0.051     3.969
 C1B #8     C2H #11       22    1     0      1.494    1.482    0.012     0.042     4.286
 C1B #8     H1B #12       22    5     0      1.083    1.082    0.001     0.001     5.191
 C1J #9     C1H #13       22   22     0      1.520    1.499    0.021     0.117     3.969
 C1J #9     C3H #14       22   22     0      1.486    1.499   -0.013     0.051     3.969
 C1J #9     H1J #15       22    5     0      1.083    1.082    0.001     0.001     5.191
 C2H #11    C1H #13        1   22     0      1.494    1.482    0.012     0.042     4.286
 C2H #11    H2H #16        1    5     0      1.097    1.093    0.004     0.005     4.766
 C2H #11    H2B #17        1    5     0      1.097    1.093    0.004     0.005     4.766
 C1H #13    C3H #14       22   22     0      1.486    1.499   -0.013     0.051     3.969
 C1H #13    H1H #18       22    5     0      1.083    1.082    0.001     0.001     5.191
 C3H #14    F1H #19       22   11     0      1.375    1.389   -0.014     0.074     5.296
 C3H #14    F2H #20       22   11     0      1.375    1.389   -0.014     0.074     5.296

      TOTAL BOND STRAIN ENERGY =     0.9230


 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     1   22   22    0     119.283    118.246      1.037      0.020      0.871
 C2   C1 #1      H1     1   22    5    0     111.994    111.788      0.206      0.001      0.604
 C2   C1 #1      C1B    1   22   22    0     122.339    118.246      4.093      0.311      0.871
 C3   C1 #1      H1    22   22    5    0     116.093    117.875     -1.782      0.041      0.583
 C3   C1 #1      C1B   22   22   22    3      59.243     60.000     -0.757      0.002      0.171
 H1   C1 #1      C1B    5   22   22    0     118.303    117.875      0.428      0.002      0.583
 C1   C2 #2      H2    22    1    5    0     108.993    110.380     -1.387      0.026      0.618
 C1   C2 #2      C1J   22    1   22    0     115.322    111.226      4.096      0.354      0.990
 C1   C2 #2      H2J   22    1    5    0     108.577    110.380     -1.803      0.045      0.618
 H2   C2 #2      C1J    5    1   22    0     108.577    110.380     -1.803      0.045      0.618
 H2   C2 #2      H2J    5    1    5    0     105.975    108.836     -2.861      0.094      0.516
 C1J  C2 #2      H2J   22    1    5    0     108.993    110.380     -1.387      0.026      0.618
 C1   C3 #3      F1    22   22   11    0     120.119    116.086      4.033      0.368      1.062
 C1   C3 #3      F2    22   22   11    0     121.044    116.086      4.958      0.552      1.062
 C1   C3 #3      C1B   22   22   22    3      61.514     60.000      1.514      0.008      0.171
 F1   C3 #3      F2    11   22   11    0     107.395    102.859      4.536      0.703      1.610
 F1   C3 #3      C1B   11   22   22    0     120.119    116.086      4.033      0.368      1.062
 F2   C3 #3      C1B   11   22   22    0     121.044    116.086      4.958      0.552      1.062
 C1   C1B #8     C3    22   22   22    3      59.243     60.000     -0.757      0.002      0.171
 C1   C1B #8     C2H   22   22    1    0     122.339    118.246      4.093      0.311      0.871
 C1   C1B #8     H1B   22   22    5    0     118.304    117.875      0.429      0.002      0.583
 C3   C1B #8     C2H   22   22    1    0     119.283    118.246      1.037      0.020      0.871
 C3   C1B #8     H1B   22   22    5    0     116.094    117.875     -1.781      0.041      0.583
 C2H  C1B #8     H1B    1   22    5    0     111.994    111.788      0.206      0.001      0.604
 C2   C1J #9     C1H    1   22   22    0     122.339    118.246      4.093      0.311      0.871
 C2   C1J #9     C3H    1   22   22    0     119.283    118.246      1.037      0.020      0.871
 C2   C1J #9     H1J    1   22    5    0     111.994    111.788      0.206      0.001      0.604
 C1H  C1J #9     C3H   22   22   22    3      59.243     60.000     -0.757      0.002      0.171
 C1H  C1J #9     H1J   22   22    5    0     118.303    117.875      0.428      0.002      0.583
 C3H  C1J #9     H1J   22   22    5    0     116.093    117.875     -1.782      0.041      0.583
 C1B  C2H #11    C1H   22    1   22    0     115.321    111.226      4.095      0.354      0.990
 C1B  C2H #11    H2H   22    1    5    0     108.578    110.380     -1.802      0.045      0.618
 C1B  C2H #11    H2B   22    1    5    0     108.994    110.380     -1.386      0.026      0.618
 C1H  C2H #11    H2H   22    1    5    0     108.994    110.380     -1.386      0.026      0.618
 C1H  C2H #11    H2B   22    1    5    0     108.578    110.380     -1.802      0.045      0.618
 H2H  C2H #11    H2B    5    1    5    0     105.973    108.836     -2.863      0.095      0.516
 C1J  C1H #13    C2H   22   22    1    0     122.339    118.246      4.093      0.311      0.871
 C1J  C1H #13    C3H   22   22   22    3      59.243     60.000     -0.757      0.002      0.171
 C1J  C1H #13    H1H   22   22    5    0     118.304    117.875      0.429      0.002      0.583
 C2H  C1H #13    C3H    1   22   22    0     119.283    118.246      1.037      0.020      0.871
 C2H  C1H #13    H1H    1   22    5    0     111.994    111.788      0.206      0.001      0.604
 C3H  C1H #13    H1H   22   22    5    0     116.094    117.875     -1.781      0.041      0.583
 C1J  C3H #14    C1H   22   22   22    3      61.514     60.000      1.514      0.008      0.171
 C1J  C3H #14    F1H   22   22   11    0     120.119    116.086      4.033      0.368      1.062
 C1J  C3H #14    F2H   22   22   11    0     121.044    116.086      4.958      0.552      1.062
 C1H  C3H #14    F1H   22   22   11    0     120.119    116.086      4.033      0.368      1.062
 C1H  C3H #14    F2H   22   22   11    0     121.044    116.086      4.958      0.552      1.062
 F1H  C3H #14    F2H   11   22   11    0     107.395    102.859      4.536      0.703      1.610

     TOTAL ANGLE STRAIN ENERGY =     7.7943


 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     1   22   22    0     119.283      1.037      0.012      0.006      0.199
 C3   C1 #1      C2    22   22    1    0     119.283      1.037     -0.013     -0.001      0.039
 C2   C1 #1      H1     1   22    5    0     111.994      0.206      0.012      0.000      0.067
 H1   C1 #1      C2     5   22    1    0     111.994      0.206      0.001      0.000      0.174
 C2   C1 #1      C1B    1   22   22    0     122.339      4.093      0.012      0.024      0.199
 C1B  C1 #1      C2    22   22    1    0     122.339      4.093      0.021      0.008      0.039
 C3   C1 #1      H1    22   22    5    0     116.093     -1.782     -0.013      0.006      0.108
 H1   C1 #1      C3     5   22   22    0     116.093     -1.782      0.001     -0.001      0.181
 H1   C1 #1      C1B    5   22   22    0     118.303      0.428      0.001      0.000      0.181
 C1B  C1 #1      H1    22   22    5    0     118.303      0.428      0.021      0.002      0.108
 C1   C2 #2      H2    22    1    5    0     108.993     -1.387      0.012     -0.011      0.267
 H2   C2 #2      C1     5    1   22    0     108.993     -1.387      0.004     -0.001      0.055
 C1   C2 #2      C1J   22    1   22    0     115.322      4.096      0.012      0.036      0.300
 C1J  C2 #2      C1    22    1   22    0     115.322      4.096      0.012      0.036      0.300
 C1   C2 #2      H2J   22    1    5    0     108.577     -1.803      0.012     -0.014      0.267
 H2J  C2 #2      C1     5    1   22    0     108.577     -1.803      0.004     -0.001      0.055
 H2   C2 #2      C1J    5    1   22    0     108.577     -1.803      0.004     -0.001      0.055
 C1J  C2 #2      H2    22    1    5    0     108.577     -1.803      0.012     -0.014      0.267
 H2   C2 #2      H2J    5    1    5    0     105.975     -2.861      0.004     -0.003      0.115
 H2J  C2 #2      H2     5    1    5    0     105.975     -2.861      0.004     -0.003      0.115
 C1J  C2 #2      H2J   22    1    5    0     108.993     -1.387      0.012     -0.011      0.267
 H2J  C2 #2      C1J    5    1   22    0     108.993     -1.387      0.004     -0.001      0.055
 C1   C3 #3      F1    22   22   11    0     120.119      4.033     -0.013     -0.040      0.300
 F1   C3 #3      C1    11   22   22    0     120.119      4.033     -0.014     -0.042      0.300
 C1   C3 #3      F2    22   22   11    0     121.044      4.958     -0.013     -0.049      0.300
 F2   C3 #3      C1    11   22   22    0     121.044      4.958     -0.014     -0.051      0.300
 F1   C3 #3      F2    11   22   11    0     107.395      4.536     -0.014     -0.047      0.300
 F2   C3 #3      F1    11   22   11    0     107.395      4.536     -0.014     -0.047      0.300
 F1   C3 #3      C1B   11   22   22    0     120.119      4.033     -0.014     -0.042      0.300
 C1B  C3 #3      F1    22   22   11    0     120.119      4.033     -0.013     -0.040      0.300
 F2   C3 #3      C1B   11   22   22    0     121.044      4.958     -0.014     -0.051      0.300
 C1B  C3 #3      F2    22   22   11    0     121.044      4.958     -0.013     -0.049      0.300
 C1   C1B #8     C2H   22   22    1    0     122.339      4.093      0.021      0.008      0.039
 C2H  C1B #8     C1     1   22   22    0     122.339      4.093      0.012      0.024      0.199
 C1   C1B #8     H1B   22   22    5    0     118.304      0.429      0.021      0.002      0.108
 H1B  C1B #8     C1     5   22   22    0     118.304      0.429      0.001      0.000      0.181
 C3   C1B #8     C2H   22   22    1    0     119.283      1.037     -0.013     -0.001      0.039
 C2H  C1B #8     C3     1   22   22    0     119.283      1.037      0.012      0.006      0.199
 C3   C1B #8     H1B   22   22    5    0     116.094     -1.781     -0.013      0.006      0.108
 H1B  C1B #8     C3     5   22   22    0     116.094     -1.781      0.001     -0.001      0.181
 C2H  C1B #8     H1B    1   22    5    0     111.994      0.206      0.012      0.000      0.067
 H1B  C1B #8     C2H    5   22    1    0     111.994      0.206      0.001      0.000      0.174
 C2   C1J #9     C1H    1   22   22    0     122.339      4.093      0.012      0.024      0.199
 C1H  C1J #9     C2    22   22    1    0     122.339      4.093      0.021      0.008      0.039
 C2   C1J #9     C3H    1   22   22    0     119.283      1.037      0.012      0.006      0.199
 C3H  C1J #9     C2    22   22    1    0     119.283      1.037     -0.013     -0.001      0.039
 C2   C1J #9     H1J    1   22    5    0     111.994      0.206      0.012      0.000      0.067
 H1J  C1J #9     C2     5   22    1    0     111.994      0.206      0.001      0.000      0.174
 C1H  C1J #9     H1J   22   22    5    0     118.303      0.428      0.021      0.002      0.108
 H1J  C1J #9     C1H    5   22   22    0     118.303      0.428      0.001      0.000      0.181
 C3H  C1J #9     H1J   22   22    5    0     116.093     -1.782     -0.013      0.006      0.108
 H1J  C1J #9     C3H    5   22   22    0     116.093     -1.782      0.001     -0.001      0.181
 C1B  C2H #11    C1H   22    1   22    0     115.321      4.095      0.012      0.036      0.300
 C1H  C2H #11    C1B   22    1   22    0     115.321      4.095      0.012      0.036      0.300
 C1B  C2H #11    H2H   22    1    5    0     108.578     -1.802      0.012     -0.014      0.267
 H2H  C2H #11    C1B    5    1   22    0     108.578     -1.802      0.004     -0.001      0.055
 C1B  C2H #11    H2B   22    1    5    0     108.994     -1.386      0.012     -0.011      0.267
 H2B  C2H #11    C1B    5    1   22    0     108.994     -1.386      0.004     -0.001      0.055
 C1H  C2H #11    H2H   22    1    5    0     108.994     -1.386      0.012     -0.011      0.267
 H2H  C2H #11    C1H    5    1   22    0     108.994     -1.386      0.004     -0.001      0.055
 C1H  C2H #11    H2B   22    1    5    0     108.578     -1.802      0.012     -0.014      0.267
 H2B  C2H #11    C1H    5    1   22    0     108.578     -1.802      0.004     -0.001      0.055
 H2H  C2H #11    H2B    5    1    5    0     105.973     -2.863      0.004     -0.003      0.115
 H2B  C2H #11    H2H    5    1    5    0     105.973     -2.863      0.004     -0.003      0.115
 C1J  C1H #13    C2H   22   22    1    0     122.339      4.093      0.021      0.008      0.039
 C2H  C1H #13    C1J    1   22   22    0     122.339      4.093      0.012      0.024      0.199
 C1J  C1H #13    H1H   22   22    5    0     118.304      0.429      0.021      0.002      0.108
 H1H  C1H #13    C1J    5   22   22    0     118.304      0.429      0.001      0.000      0.181
 C2H  C1H #13    C3H    1   22   22    0     119.283      1.037      0.012      0.006      0.199
 C3H  C1H #13    C2H   22   22    1    0     119.283      1.037     -0.013     -0.001      0.039
 C2H  C1H #13    H1H    1   22    5    0     111.994      0.206      0.012      0.000      0.067
 H1H  C1H #13    C2H    5   22    1    0     111.994      0.206      0.001      0.000      0.174
 C3H  C1H #13    H1H   22   22    5    0     116.094     -1.781     -0.013      0.006      0.108
 H1H  C1H #13    C3H    5   22   22    0     116.094     -1.781      0.001     -0.001      0.181
 C1J  C3H #14    F1H   22   22   11    0     120.119      4.033     -0.013     -0.040      0.300
 F1H  C3H #14    C1J   11   22   22    0     120.119      4.033     -0.014     -0.042      0.300
 C1J  C3H #14    F2H   22   22   11    0     121.044      4.958     -0.013     -0.049      0.300
 F2H  C3H #14    C1J   11   22   22    0     121.044      4.958     -0.014     -0.051      0.300
 C1H  C3H #14    F1H   22   22   11    0     120.119      4.033     -0.013     -0.040      0.300
 F1H  C3H #14    C1H   11   22   22    0     120.119      4.033     -0.014     -0.042      0.300
 C1H  C3H #14    F2H   22   22   11    0     121.044      4.958     -0.013     -0.049      0.300
 F2H  C3H #14    C1H   11   22   22    0     121.044      4.958     -0.014     -0.051      0.300
 F1H  C3H #14    F2H   11   22   11    0     107.395      4.536     -0.014     -0.047      0.300
 F2H  C3H #14    F1H   11   22   11    0     107.395      4.536     -0.014     -0.047      0.300

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.7092


 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
 ------------------------------------------------------------------------------------------------------
 C1   C2 #2      C1J #9     C1H      22   1  22  22     0       0.000     0.236   0.000   0.000   0.236
 C1   C2 #2      C1J #9     C3H      22   1  22  22     0     -70.190     0.016   0.000   0.000   0.236
 C1   C2 #2      C1J #9     H1J      22   1  22   5     0     149.424     0.122   0.000   0.000   0.236
 C1   C3 #3      C1B #8     C2H      22  22  22   1     0    -112.332     0.227   0.000   0.000   0.236
 C1   C3 #3      C1B #8     H1B      22  22  22   5     0     108.840     0.216   0.000   0.000   0.236
 C1   C1B #8     C3 #3      F1       22  22  22  11     0    -110.196     0.221   0.000   0.000   0.236
 C1   C1B #8     C3 #3      F2       22  22  22  11     0     110.989     0.223   0.000   0.000   0.236
 C1   C1B #8     C2H #11    C1H      22  22   1  22     0       0.000     0.236   0.000   0.000   0.236
 C1   C1B #8     C2H #11    H2H      22  22   1   5     0    -122.608     0.235   0.000   0.000   0.236
 C1   C1B #8     C2H #11    H2B      22  22   1   5     0     122.386     0.235   0.000   0.000   0.236
 C2   C1 #1      C3 #3      F1        1  22  22  11     0    -137.473     0.190   0.000   0.000   0.236
 C2   C1 #1      C3 #3      F2        1  22  22  11     0       1.342     0.236   0.000   0.000   0.236
 C2   C1 #1      C3 #3      C1B       1  22  22  22     0     112.331     0.227   0.000   0.000   0.236
 C2   C1 #1      C1B #8     C3        1  22  22  22     0    -107.271     0.211   0.000   0.000   0.236
 C2   C1 #1      C1B #8     C2H       1  22  22   1     0       0.000     0.236   0.000   0.000   0.236
 C2   C1 #1      C1B #8     H1B       1  22  22   5     0     147.608     0.133   0.000   0.000   0.236
 C2   C1J #9     C1H #13    C2H       1  22  22   1     0       0.000     0.236   0.000   0.000   0.236
 C2   C1J #9     C1H #13    C3H       1  22  22  22     0    -107.271     0.211   0.000   0.000   0.236
 C2   C1J #9     C1H #13    H1H       1  22  22   5     0     147.608     0.133   0.000   0.000   0.236
 C2   C1J #9     C3H #14    C1H       1  22  22  22     0     112.331     0.227   0.000   0.000   0.236
 C2   C1J #9     C3H #14    F1H       1  22  22  11     0    -137.473     0.190   0.000   0.000   0.236
 C2   C1J #9     C3H #14    F2H       1  22  22  11     0       1.342     0.236   0.000   0.000   0.236
 C3   C1 #1      C2 #2      H2       22  22   1   5     0     167.426     0.025   0.000   0.000   0.236
 C3   C1 #1      C2 #2      C1J      22  22   1  22     0     -70.190     0.016   0.000   0.000   0.236
 C3   C1 #1      C2 #2      H2J      22  22   1   5     0      52.417     0.009   0.000   0.000   0.236
 C3   C1 #1      C1B #8     C2H      22  22  22   1     0     107.271     0.211   0.000   0.000   0.236
 C3   C1 #1      C1B #8     H1B      22  22  22   5     0    -105.120     0.202   0.000   0.000   0.236
 C3   C1B #8     C1 #1      H1       22  22  22   5     0     105.120     0.202   0.000   0.000   0.236
 C3   C1B #8     C2H #11    C1H      22  22   1  22     0      70.190     0.016   0.000   0.000   0.236
 C3   C1B #8     C2H #11    H2H      22  22   1   5     0     -52.418     0.009   0.000   0.000   0.236
 C3   C1B #8     C2H #11    H2B      22  22   1   5     0    -167.424     0.025   0.000   0.000   0.236
 F1   C3 #3      C1 #1      H1       11  22  22   5     0       1.357     0.236   0.000   0.000   0.236
 F1   C3 #3      C1 #1      C1B      11  22  22  22     0     110.196     0.221   0.000   0.000   0.236
 F1   C3 #3      C1B #8     C2H      11  22  22   1     0     137.472     0.190   0.000   0.000   0.236
 F1   C3 #3      C1B #8     H1B      11  22  22   5     0      -1.356     0.236   0.000   0.000   0.236
 F2   C3 #3      C1 #1      H1       11  22  22   5     0     140.172     0.176   0.000   0.000   0.236
 F2   C3 #3      C1 #1      C1B      11  22  22  22     0    -110.989     0.223   0.000   0.000   0.236
 F2   C3 #3      C1B #8     C2H      11  22  22   1     0      -1.342     0.236   0.000   0.000   0.236
 F2   C3 #3      C1B #8     H1B      11  22  22   5     0    -140.171     0.176   0.000   0.000   0.236
 H1   C1 #1      C2 #2      H2        5  22   1   5     0      27.039     0.136   0.000   0.000   0.236
 H1   C1 #1      C2 #2      C1J       5  22   1  22     0     149.424     0.122   0.000   0.000   0.236
 H1   C1 #1      C2 #2      H2J       5  22   1   5     0     -87.969     0.105   0.000   0.000   0.236
 H1   C1 #1      C3 #3      C1B       5  22  22  22     0    -108.839     0.216   0.000   0.000   0.236
 H1   C1 #1      C1B #8     C2H       5  22  22   1     0    -147.608     0.133   0.000   0.000   0.236
 H1   C1 #1      C1B #8     H1B       5  22  22   5     0       0.000     0.236   0.000   0.000   0.236
 H2   C2 #2      C1 #1      C1B       5   1  22  22     0    -122.385     0.235   0.000   0.000   0.236
 H2   C2 #2      C1J #9     C1H       5   1  22  22     0     122.607     0.235   0.000   0.000   0.236
 H2   C2 #2      C1J #9     C3H       5   1  22  22     0      52.417     0.009   0.000   0.000   0.236
 H2   C2 #2      C1J #9     H1J       5   1  22   5     0     -87.969     0.105   0.000   0.000   0.236
 C1B  C1 #1      C2 #2      C1J      22  22   1  22     0       0.000     0.236   0.000   0.000   0.236
 C1B  C1 #1      C2 #2      H2J      22  22   1   5     0     122.607     0.235   0.000   0.000   0.236
 C1B  C2H #11    C1H #13    C1J      22   1  22  22     0       0.000     0.236   0.000   0.000   0.236
 C1B  C2H #11    C1H #13    C3H      22   1  22  22     0      70.190     0.016   0.000   0.000   0.236
 C1B  C2H #11    C1H #13    H1H      22   1  22   5     0    -149.424     0.122   0.000   0.000   0.236
 C1J  C1H #13    C2H #11    H2H      22  22   1   5     0     122.386     0.235   0.000   0.000   0.236
 C1J  C1H #13    C2H #11    H2B      22  22   1   5     0    -122.608     0.235   0.000   0.000   0.236
 C1J  C1H #13    C3H #14    F1H      22  22  22  11     0    -110.196     0.221   0.000   0.000   0.236
 C1J  C1H #13    C3H #14    F2H      22  22  22  11     0     110.989     0.223   0.000   0.000   0.236
 C1J  C3H #14    C1H #13    C2H      22  22  22   1     0    -112.332     0.227   0.000   0.000   0.236
 C1J  C3H #14    C1H #13    H1H      22  22  22   5     0     108.840     0.216   0.000   0.000   0.236
 H2J  C2 #2      C1J #9     C1H       5   1  22  22     0    -122.385     0.235   0.000   0.000   0.236
 H2J  C2 #2      C1J #9     C3H       5   1  22  22     0     167.426     0.025   0.000   0.000   0.236
 H2J  C2 #2      C1J #9     H1J       5   1  22   5     0      27.039     0.136   0.000   0.000   0.236
 C2H  C1H #13    C1J #9     C3H       1  22  22  22     0     107.271     0.211   0.000   0.000   0.236
 C2H  C1H #13    C1J #9     H1J       1  22  22   5     0    -147.608     0.133   0.000   0.000   0.236
 C2H  C1H #13    C3H #14    F1H       1  22  22  11     0     137.472     0.190   0.000   0.000   0.236
 C2H  C1H #13    C3H #14    F2H       1  22  22  11     0      -1.342     0.236   0.000   0.000   0.236
 H1B  C1B #8     C2H #11    C1H       5  22   1  22     0    -149.424     0.122   0.000   0.000   0.236
 H1B  C1B #8     C2H #11    H2H       5  22   1   5     0      87.968     0.105   0.000   0.000   0.236
 H1B  C1B #8     C2H #11    H2B       5  22   1   5     0     -27.039     0.136   0.000   0.000   0.236
 C1H  C1J #9     C3H #14    F1H      22  22  22  11     0     110.196     0.221   0.000   0.000   0.236
 C1H  C1J #9     C3H #14    F2H      22  22  22  11     0    -110.989     0.223   0.000   0.000   0.236
 C1H  C3H #14    C1J #9     H1J      22  22  22   5     0    -108.839     0.216   0.000   0.000   0.236
 C3H  C1J #9     C1H #13    H1H      22  22  22   5     0    -105.120     0.202   0.000   0.000   0.236
 C3H  C1H #13    C1J #9     H1J      22  22  22   5     0     105.120     0.202   0.000   0.000   0.236
 C3H  C1H #13    C2H #11    H2H      22  22   1   5     0    -167.424     0.025   0.000   0.000   0.236
 C3H  C1H #13    C2H #11    H2B      22  22   1   5     0     -52.418     0.009   0.000   0.000   0.236
 H1J  C1J #9     C1H #13    H1H       5  22  22   5     0       0.000     0.236   0.000   0.000   0.236
 H1J  C1J #9     C3H #14    F1H       5  22  22  11     0       1.357     0.236   0.000   0.000   0.236
 H1J  C1J #9     C3H #14    F2H       5  22  22  11     0     140.172     0.176   0.000   0.000   0.236
 H2H  C2H #11    C1H #13    H1H       5   1  22   5     0     -27.039     0.136   0.000   0.000   0.236
 H2B  C2H #11    C1H #13    H1H       5   1  22   5     0      87.968     0.105   0.000   0.000   0.236
 H1H  C1H #13    C3H #14    F1H       5  22  22  11     0      -1.356     0.236   0.000   0.000   0.236
 H1H  C1H #13    C3H #14    F2H       5  22  22  11     0    -140.171     0.176   0.000   0.000   0.236

   TOTAL TORSION STRAIN ENERGY =    14.5013


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

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
   -23.296     5.678    19.717   -14.040   -28.974     0.000

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 F1 #4      C2 #2       3.721   -0.050    0.034   -0.084   -2.908  3.604  0.052 
 F2 #5      C2 #2       2.928    0.231    0.629   -0.398   -3.681  3.604  0.052 
 H1 #6      F1 #4       2.661   -0.004    0.164   -0.167   -2.128  2.981  0.040 
 H2 #7      C3 #3       3.467   -0.025    0.050   -0.074    0.000  3.633  0.027 
 H2 #7      H1 #6       2.307    0.206    0.428   -0.222    0.000  2.970  0.022 
 C1B #8     H2 #7       3.353   -0.017    0.075   -0.093    0.000  3.633  0.027 
 C1J #9     C3 #3       3.239    0.300    0.820   -0.520   -6.842  3.984  0.068 
 C1J #9     F2 #5       3.229    0.003    0.222   -0.219    4.576  3.638  0.050 
 C1J #9     H1 #6       3.407   -0.022    0.062   -0.083   -1.405  3.633  0.027 
 C1J #9     C1B #8      2.946    1.264    2.220   -0.955    3.161  3.984  0.068 
 H2J #10    C3 #3       2.779    0.328    0.640   -0.312    0.000  3.633  0.027 
 H2J #10    F2 #5       2.782   -0.030    0.095   -0.125    0.000  2.981  0.040 
 H2J #10    H1 #6       2.660   -0.003    0.085   -0.089    0.000  2.970  0.022 
 H2J #10    C1B #8      3.350   -0.017    0.076   -0.093    0.000  3.633  0.027 
 C2H #11    C2 #2       3.118    0.479    1.096   -0.617    2.838  3.938  0.068 
 C2H #11    F1 #4       3.721   -0.050    0.034   -0.084   -2.908  3.604  0.052 
 C2H #11    F2 #5       2.928    0.231    0.629   -0.398   -3.681  3.604  0.052 
 C2H #11    H1 #6       3.544   -0.028    0.034   -0.062    1.317  3.599  0.028 
 C2H #11    H2 #7       3.878   -0.024    0.011   -0.034    0.000  3.599  0.028 
 C2H #11    H2J #10     3.878   -0.024    0.011   -0.034    0.000  3.599  0.028 
 H1B #12    C2 #2       3.544   -0.028    0.034   -0.062    1.317  3.599  0.028 
 H1B #12    F1 #4       2.661   -0.004    0.164   -0.167   -2.128  2.981  0.040 
 H1B #12    H1 #6       2.547    0.025    0.142   -0.117    0.959  2.970  0.022 
 C1H #13    C1 #1       2.946    1.264    2.220   -0.955    3.161  3.984  0.068 
 C1H #13    C3 #3       3.239    0.300    0.820   -0.520   -6.842  3.984  0.068 
 C1H #13    F2 #5       3.229    0.003    0.222   -0.219    4.576  3.638  0.050 
 C1H #13    H2 #7       3.350   -0.017    0.076   -0.093    0.000  3.633  0.027 
 C1H #13    H2J #10     3.353   -0.017    0.075   -0.093    0.000  3.633  0.027 
 C1H #13    H1B #12     3.407   -0.022    0.062   -0.083   -1.405  3.633  0.027 
 C3H #14    C1 #1       3.239    0.300    0.820   -0.520   -6.842  3.984  0.068 
 C3H #14    C3 #3       4.089   -0.066    0.048   -0.114   17.228  3.984  0.068 
 C3H #14    H2 #7       2.779    0.328    0.640   -0.312    0.000  3.633  0.027 
 C3H #14    C1B #8      3.239    0.300    0.820   -0.520   -6.842  3.984  0.068 
 C3H #14    H2J #10     3.467   -0.025    0.050   -0.074    0.000  3.633  0.027 
 H1J #15    C1 #1       3.407   -0.022    0.062   -0.083   -1.405  3.633  0.027 
 H1J #15    H2 #7       2.660   -0.003    0.085   -0.089    0.000  2.970  0.022 
 H1J #15    H2J #10     2.307    0.206    0.428   -0.222    0.000  2.970  0.022 
 H1J #15    C2H #11     3.544   -0.028    0.034   -0.062    1.317  3.599  0.028 
 H2H #16    C1 #1       3.350   -0.017    0.076   -0.093    0.000  3.633  0.027 
 H2H #16    C2 #2       3.878   -0.024    0.011   -0.034    0.000  3.599  0.028 
 H2H #16    C3 #3       2.779    0.328    0.639   -0.312    0.000  3.633  0.027 
 H2H #16    F2 #5       2.782   -0.030    0.095   -0.125    0.000  2.981  0.040 
 H2H #16    C1J #9      3.354   -0.017    0.075   -0.093    0.000  3.633  0.027 
 H2H #16    H1B #12     2.660   -0.003    0.085   -0.089    0.000  2.970  0.022 
 H2H #16    C3H #14     3.467   -0.025    0.050   -0.074    0.000  3.633  0.027 
 H2B #17    C1 #1       3.354   -0.017    0.075   -0.093    0.000  3.633  0.027 
 H2B #17    C2 #2       3.878   -0.024    0.011   -0.034    0.000  3.599  0.028 
 H2B #17    C3 #3       3.467   -0.025    0.050   -0.074    0.000  3.633  0.027 
 H2B #17    C1J #9      3.350   -0.017    0.076   -0.093    0.000  3.633  0.027 
 H2B #17    H1B #12     2.307    0.206    0.428   -0.222    0.000  2.970  0.022 
 H2B #17    C3H #14     2.779    0.328    0.639   -0.312    0.000  3.633  0.027 
 H1H #18    C2 #2       3.544   -0.028    0.034   -0.062    1.317  3.599  0.028 
 H1H #18    C1B #8      3.407   -0.022    0.062   -0.083   -1.405  3.633  0.027 
 H1H #18    H1J #15     2.547    0.025    0.142   -0.117    0.959  2.970  0.022 
 H1H #18    H2H #16     2.307    0.206    0.428   -0.222    0.000  2.970  0.022 
 H1H #18    H2B #17     2.660   -0.003    0.085   -0.089    0.000  2.970  0.022 
 F1H #19    C2 #2       3.721   -0.050    0.034   -0.084   -2.908  3.604  0.052 
 F1H #19    C2H #11     3.721   -0.050    0.034   -0.084   -2.908  3.604  0.052 
 F1H #19    H1J #15     2.661   -0.004    0.164   -0.167   -2.128  2.981  0.040 
 F1H #19    H1H #18     2.661   -0.004    0.164   -0.167   -2.128  2.981  0.040 
 F2H #20    C1 #1       3.229    0.003    0.222   -0.219    4.576  3.638  0.050 
 F2H #20    C2 #2       2.928    0.231    0.629   -0.398   -3.681  3.604  0.052 
 F2H #20    H2 #7       2.782   -0.030    0.095   -0.125    0.000  2.981  0.040 
 F2H #20    C1B #8      3.229    0.003    0.222   -0.219    4.576  3.638  0.050 
 F2H #20    C2H #11     2.928    0.231    0.629   -0.398   -3.681  3.604  0.052 
 F2H #20    H2B #17     2.782   -0.030    0.095   -0.125    0.000  2.981  0.040 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


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

 New Subject Molecule:
                                                                       9832115521

 
 
 New Structure Name/Conformational Index: DACSAB

 RING  1 HAS   1 SUBRINGS
       PI PAIR ON O OR S           3
      PI PAIR ON SP2-N           5
 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>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 F1 #1        11    O11 #2       32    O1 #3         6    P2 #4        25
 N3 #5         8    C4 #6         1    C5 #7         1    C6 #8         1
 C7 #9         1    C8 #10        1    C9 #11       37    C10 #12      37
 C11 #13      37    C12 #14      37    C13 #15      37    C14 #16      37
 H31 #17       5    H32 #18       5    H41 #19       5    H42 #20       5
 H51 #21       5    H52 #22       5    H7 #23        5    H81 #24       5
 H82 #25       5    H83 #26       5    H10 #27       5    H11 #28       5
 H12 #29       5    H13 #30       5    H14 #31       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 F1 #1       F      O11 #2      OP     O1 #3       OPO    P2 #4       PO2 
 N3 #5       NR     C4 #6       CR     C5 #7       CR     C6 #8       CR  
 C7 #9       CR     C8 #10      CR     C9 #11      CB     C10 #12     CB  
 C11 #13     CB     C12 #14     CB     C13 #15     CB     C14 #16     CB  
 H31 #17     HC     H32 #18     HC     H41 #19     HC     H42 #20     HC  
 H51 #21     HC     H52 #22     HC     H7 #23      HC     H81 #24     HC  
 H82 #25     HC     H83 #26     HC     H10 #27     HC     H11 #28     HC  
 H12 #29     HC     H13 #30     HC     H14 #31     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 F1 #1     -0.329    O11 #2    -0.700    O1 #3     -0.551    P2 #4      1.568
 N3 #5     -0.808    C4 #6      0.270    C5 #7      0.000    C6 #8      0.280
 C7 #9      0.413    C8 #10     0.000    C9 #11    -0.143    C10 #12   -0.150
 C11 #13   -0.150    C12 #14   -0.150    C13 #15   -0.150    C14 #16   -0.150
 H31 #17    0.000    H32 #18    0.000    H41 #19    0.000    H42 #20    0.000
 H51 #21    0.000    H52 #22    0.000    H7 #23     0.000    H81 #24    0.000
 H82 #25    0.000    H83 #26    0.000    H10 #27    0.150    H11 #28    0.150
 H12 #29    0.150    H13 #30    0.150    H14 #31    0.150
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 F1 #1      0.000    O11 #2     0.000    O1 #3      0.000    P2 #4      0.000
 N3 #5      0.000    C4 #6      0.000    C5 #7      0.000    C6 #8      0.000
 C7 #9      0.000    C8 #10     0.000    C9 #11     0.000    C10 #12    0.000
 C11 #13    0.000    C12 #14    0.000    C13 #15    0.000    C14 #16    0.000
 H31 #17    0.000    H32 #18    0.000    H41 #19    0.000    H42 #20    0.000
 H51 #21    0.000    H52 #22    0.000    H7 #23     0.000    H81 #24    0.000
 H82 #25    0.000    H83 #26    0.000    H10 #27    0.000    H11 #28    0.000
 H12 #29    0.000    H13 #30    0.000    H14 #31    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)    -81.87365
 
 Bond Stretching          2.92745
 Angle Bending            7.30171
 Out-of-Plane Bending     0.00128
 Stretch-Bend            -0.14766
 Bond Torsion
     Rotatable Bonds     -3.66759
     Ring Bonds          -6.32025
     Total Torsion       -9.98784
 Nonbonded
     vdW Repulsion       60.35389
     vdW Attraction     -35.26030
     Net vdW             25.09359
 Electrostatic         -107.06218
 
     RMS gradient =  5.10E-03 Kcal/A
 OPTIMOL>  # anal
 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
 ----------------------------------------------------------------------------------------
 F1 #1      P2 #4         11   25     0      1.571    1.583   -0.012     0.067     6.019
 O11 #2     P2 #4         32   25     0      1.497    1.510   -0.013     0.099     8.296
 O1 #3      P2 #4          6   25     0      1.615    1.630   -0.015     0.088     5.243
 O1 #3      C6 #8          6    1     0      1.416    1.418   -0.002     0.001     5.047
 P2 #4      N3 #5         25    8     0      1.641    1.660   -0.019     0.125     4.629
 N3 #5      C4 #6          8    1     0      1.459    1.451    0.008     0.020     5.084
 N3 #5      C7 #9          8    1     0      1.470    1.451    0.019     0.123     5.084
 C4 #6      C5 #7          1    1     0      1.533    1.508    0.025     0.184     4.258
 C4 #6      H41 #19        1    5     0      1.096    1.093    0.003     0.004     4.766
 C4 #6      H42 #20        1    5     0      1.094    1.093    0.001     0.000     4.766
 C5 #7      C6 #8          1    1     0      1.523    1.508    0.015     0.071     4.258
 C5 #7      H51 #21        1    5     0      1.096    1.093    0.003     0.002     4.766
 C5 #7      H52 #22        1    5     0      1.097    1.093    0.004     0.007     4.766
 C6 #8      H31 #17        1    5     0      1.095    1.093    0.002     0.002     4.766
 C6 #8      H32 #18        1    5     0      1.094    1.093    0.001     0.001     4.766
 C7 #9      C8 #10         1    1     0      1.538    1.508    0.030     0.260     4.258
 C7 #9      C9 #11         1   37     0      1.523    1.486    0.037     0.451     4.957
 C7 #9      H7 #23         1    5     0      1.099    1.093    0.006     0.014     4.766
 C8 #10     H81 #24        1    5     0      1.094    1.093    0.001     0.000     4.766
 C8 #10     H82 #25        1    5     0      1.096    1.093    0.003     0.003     4.766
 C8 #10     H83 #26        1    5     0      1.096    1.093    0.003     0.004     4.766
 C9 #11     C10 #12       37   37     0      1.404    1.374    0.030     0.343     5.573
 C9 #11     C14 #16       37   37     0      1.406    1.374    0.032     0.387     5.573
 C10 #12    C11 #13       37   37     0      1.397    1.374    0.023     0.206     5.573
 C10 #12    H10 #27       37    5     0      1.087    1.084    0.003     0.003     5.306
 C11 #13    C12 #14       37   37     0      1.392    1.374    0.018     0.130     5.573
 C11 #13    H11 #28       37    5     0      1.087    1.084    0.003     0.004     5.306
 C12 #14    C13 #15       37   37     0      1.392    1.374    0.018     0.123     5.573
 C12 #14    H12 #29       37    5     0      1.087    1.084    0.003     0.003     5.306
 C13 #15    C14 #16       37   37     0      1.396    1.374    0.022     0.189     5.573
 C13 #15    H13 #30       37    5     0      1.087    1.084    0.003     0.004     5.306
 C14 #16    H14 #31       37    5     0      1.089    1.084    0.005     0.011     5.306

      TOTAL BOND STRAIN ENERGY =     2.9274


 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
 -------------------------------------------------------------------------------------------------
 P2   O1 #3      C6    25    6    1    0     115.705    115.581      0.124      0.000      1.095
 F1   P2 #4      O11   11   25   32    0     110.188    106.045      4.143      0.558      1.528
 F1   P2 #4      O1    11   25    6    0     101.750     99.260      2.490      0.224      1.680
 F1   P2 #4      N3    11   25    8    0     105.836    101.655      4.181      0.525      1.411
 O11  P2 #4      O1    32   25    6    0     113.448    109.688      3.761      0.453      1.501
 O11  P2 #4      N3    32   25    8    0     118.786    114.325      4.461      0.514      1.217
 O1   P2 #4      N3     6   25    8    0     105.236    104.161      1.075      0.036      1.419
 P2   N3 #5      C4    25    8    1    0     115.217    117.482     -2.265      0.099      0.865
 P2   N3 #5      C7    25    8    1    0     116.591    117.482     -0.891      0.015      0.865
 C4   N3 #5      C7     1    8    1    0     115.481    107.018      8.463      1.610      1.090
 N3   C4 #6      C5     8    1    1    0     110.265    108.290      1.975      0.066      0.777
 N3   C4 #6      H41    8    1    5    0     110.705    110.297      0.408      0.002      0.653
 N3   C4 #6      H42    8    1    5    0     111.869    110.297      1.572      0.035      0.653
 C5   C4 #6      H41    1    1    5    0     108.963    110.549     -1.586      0.035      0.636
 C5   C4 #6      H42    1    1    5    0     107.230    110.549     -3.319      0.157      0.636
 H41  C4 #6      H42    5    1    5    0     107.684    108.836     -1.152      0.015      0.516
 C4   C5 #7      C6     1    1    1    0     111.961    109.608      2.353      0.102      0.851
 C4   C5 #7      H51    1    1    5    0     109.487    110.549     -1.062      0.016      0.636
 C4   C5 #7      H52    1    1    5    0     108.874    110.549     -1.675      0.040      0.636
 C6   C5 #7      H51    1    1    5    0     109.582    110.549     -0.967      0.013      0.636
 C6   C5 #7      H52    1    1    5    0     109.315    110.549     -1.234      0.021      0.636
 H51  C5 #7      H52    5    1    5    0     107.515    108.836     -1.321      0.020      0.516
 O1   C6 #8      C5     6    1    1    0     110.597    108.133      2.464      0.130      0.992
 O1   C6 #8      H31    6    1    5    0     109.297    108.577      0.720      0.009      0.781
 O1   C6 #8      H32    6    1    5    0     107.949    108.577     -0.628      0.007      0.781
 C5   C6 #8      H31    1    1    5    0     111.256    110.549      0.707      0.007      0.636
 C5   C6 #8      H32    1    1    5    0     109.926    110.549     -0.623      0.005      0.636
 H31  C6 #8      H32    5    1    5    0     107.713    108.836     -1.123      0.014      0.516
 N3   C7 #9      C8     8    1    1    0     112.021    108.290      3.731      0.231      0.777
 N3   C7 #9      C9     8    1   37    0     114.158    110.992      3.166      0.234      1.090
 N3   C7 #9      H7     8    1    5    0     106.684    110.297     -3.613      0.192      0.653
 C8   C7 #9      C9     1    1   37    0     113.675    108.617      5.058      0.409      0.756
 C8   C7 #9      H7     1    1    5    0     102.939    110.549     -7.610      0.850      0.636
 C9   C7 #9      H7    37    1    5    0     106.276    109.491     -3.215      0.145      0.627
 C7   C8 #10     H81    1    1    5    0     113.491    110.549      2.942      0.118      0.636
 C7   C8 #10     H82    1    1    5    0     110.529    110.549     -0.020      0.000      0.636
 C7   C8 #10     H83    1    1    5    0     110.374    110.549     -0.175      0.000      0.636
 H81  C8 #10     H82    5    1    5    0     107.620    108.836     -1.216      0.017      0.516
 H81  C8 #10     H83    5    1    5    0     107.149    108.836     -1.687      0.033      0.516
 H82  C8 #10     H83    5    1    5    0     107.428    108.836     -1.408      0.023      0.516
 C7   C9 #11     C10    1   37   37    0     122.562    120.419      2.143      0.080      0.803
 C7   C9 #11     C14    1   37   37    0     119.292    120.419     -1.127      0.023      0.803
 C10  C9 #11     C14   37   37   37    0     118.142    119.977     -1.835      0.050      0.669
 C9   C10 #12    C11   37   37   37    0     120.839    119.977      0.862      0.011      0.669
 C9   C10 #12    H10   37   37    5    0     120.887    120.571      0.316      0.001      0.563
 C11  C10 #12    H10   37   37    5    0     118.274    120.571     -2.297      0.066      0.563
 C10  C11 #13    C12   37   37   37    0     120.166    119.977      0.189      0.001      0.669
 C10  C11 #13    H11   37   37    5    0     119.964    120.571     -0.607      0.005      0.563
 C12  C11 #13    H11   37   37    5    0     119.870    120.571     -0.701      0.006      0.563
 C11  C12 #14    C13   37   37   37    0     119.835    119.977     -0.142      0.000      0.669
 C11  C12 #14    H12   37   37    5    0     120.134    120.571     -0.437      0.002      0.563
 C13  C12 #14    H12   37   37    5    0     120.031    120.571     -0.540      0.004      0.563
 C12  C13 #15    C14   37   37   37    0     120.059    119.977      0.082      0.000      0.669
 C12  C13 #15    H13   37   37    5    0     120.075    120.571     -0.496      0.003      0.563
 C14  C13 #15    H13   37   37    5    0     119.866    120.571     -0.705      0.006      0.563
 C9   C14 #16    C13   37   37   37    0     120.959    119.977      0.982      0.014      0.669
 C9   C14 #16    H14   37   37    5    0     120.440    120.571     -0.131      0.000      0.563
 C13  C14 #16    H14   37   37    5    0     118.601    120.571     -1.970      0.049      0.563

     TOTAL ANGLE STRAIN ENERGY =     7.3017


 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
 -------------------------------------------------------------------------------------------------
 P2   O1 #3      C6    25    6    1    0     115.705      0.124     -0.015     -0.002      0.500
 C6   O1 #3      P2     1    6   25    0     115.705      0.124     -0.002      0.000      0.300
 F1   P2 #4      O11   11   25   32    0     110.188      4.143     -0.012     -0.038      0.300
 O11  P2 #4      F1    32   25   11    0     110.188      4.143     -0.013     -0.040      0.300
 F1   P2 #4      O1    11   25    6    0     101.750      2.490     -0.012     -0.023      0.300
 O1   P2 #4      F1     6   25   11    0     101.750      2.490     -0.015     -0.028      0.300
 F1   P2 #4      N3    11   25    8    0     105.836      4.181     -0.012     -0.039      0.300
 N3   P2 #4      F1     8   25   11    0     105.836      4.181     -0.019     -0.060      0.300
 O11  P2 #4      O1    32   25    6    0     113.448      3.761     -0.013     -0.036      0.300
 O1   P2 #4      O11    6   25   32    0     113.448      3.761     -0.015     -0.043      0.300
 O11  P2 #4      N3    32   25    8    0     118.786      4.461     -0.013     -0.043      0.300
 N3   P2 #4      O11    8   25   32    0     118.786      4.461     -0.019     -0.064      0.300
 O1   P2 #4      N3     6   25    8    0     105.236      1.075     -0.015     -0.012      0.300
 N3   P2 #4      O1     8   25    6    0     105.236      1.075     -0.019     -0.015      0.300
 P2   N3 #5      C4    25    8    1    0     115.217     -2.265     -0.019      0.054      0.500
 C4   N3 #5      P2     1    8   25    0     115.217     -2.265      0.008     -0.013      0.300
 P2   N3 #5      C7    25    8    1    0     116.591     -0.891     -0.019      0.021      0.500
 C7   N3 #5      P2     1    8   25    0     116.591     -0.891      0.019     -0.013      0.300
 C4   N3 #5      C7     1    8    1    0     115.481      8.463      0.008      0.050      0.312
 C7   N3 #5      C4     1    8    1    0     115.481      8.463      0.019      0.124      0.312
 N3   C4 #6      C5     8    1    1    0     110.265      1.975      0.008      0.011      0.282
 C5   C4 #6      N3     1    1    8    0     110.265      1.975      0.025      0.017      0.136
 N3   C4 #6      H41    8    1    5    0     110.705      0.408      0.008      0.003      0.358
 H41  C4 #6      N3     5    1    8    0     110.705      0.408      0.003      0.000      0.027
 N3   C4 #6      H42    8    1    5    0     111.869      1.572      0.008      0.011      0.358
 H42  C4 #6      N3     5    1    8    0     111.869      1.572      0.001      0.000      0.027
 C5   C4 #6      H41    1    1    5    0     108.963     -1.586      0.025     -0.023      0.227
 H41  C4 #6      C5     5    1    1    0     108.963     -1.586      0.003     -0.001      0.070
 C5   C4 #6      H42    1    1    5    0     107.230     -3.319      0.025     -0.048      0.227
 H42  C4 #6      C5     5    1    1    0     107.230     -3.319      0.001     -0.001      0.070
 H41  C4 #6      H42    5    1    5    0     107.684     -1.152      0.003     -0.001      0.115
 H42  C4 #6      H41    5    1    5    0     107.684     -1.152      0.001      0.000      0.115
 C4   C5 #7      C6     1    1    1    0     111.961      2.353      0.025      0.031      0.206
 C6   C5 #7      C4     1    1    1    0     111.961      2.353      0.015      0.019      0.206
 C4   C5 #7      H51    1    1    5    0     109.487     -1.062      0.025     -0.015      0.227
 H51  C5 #7      C4     5    1    1    0     109.487     -1.062      0.003      0.000      0.070
 C4   C5 #7      H52    1    1    5    0     108.874     -1.675      0.025     -0.024      0.227
 H52  C5 #7      C4     5    1    1    0     108.874     -1.675      0.004     -0.001      0.070
 C6   C5 #7      H51    1    1    5    0     109.582     -0.967      0.015     -0.008      0.227
 H51  C5 #7      C6     5    1    1    0     109.582     -0.967      0.003      0.000      0.070
 C6   C5 #7      H52    1    1    5    0     109.315     -1.234      0.015     -0.011      0.227
 H52  C5 #7      C6     5    1    1    0     109.315     -1.234      0.004     -0.001      0.070
 H51  C5 #7      H52    5    1    5    0     107.515     -1.321      0.003     -0.001      0.115
 H52  C5 #7      H51    5    1    5    0     107.515     -1.321      0.004     -0.002      0.115
 O1   C6 #8      C5     6    1    1    0     110.597      2.464     -0.002     -0.005      0.417
 C5   C6 #8      O1     1    1    6    0     110.597      2.464      0.015      0.016      0.173
 O1   C6 #8      H31    6    1    5    0     109.297      0.720     -0.002     -0.001      0.436
 H31  C6 #8      O1     5    1    6    0     109.297      0.720      0.002      0.000      0.013
 O1   C6 #8      H32    6    1    5    0     107.949     -0.628     -0.002      0.001      0.436
 H32  C6 #8      O1     5    1    6    0     107.949     -0.628      0.001      0.000      0.013
 C5   C6 #8      H31    1    1    5    0     111.256      0.707      0.015      0.006      0.227
 H31  C6 #8      C5     5    1    1    0     111.256      0.707      0.002      0.000      0.070
 C5   C6 #8      H32    1    1    5    0     109.926     -0.623      0.015     -0.005      0.227
 H32  C6 #8      C5     5    1    1    0     109.926     -0.623      0.001      0.000      0.070
 H31  C6 #8      H32    5    1    5    0     107.713     -1.123      0.002     -0.001      0.115
 H32  C6 #8      H31    5    1    5    0     107.713     -1.123      0.001      0.000      0.115
 N3   C7 #9      C8     8    1    1    0     112.021      3.731      0.019      0.049      0.282
 C8   C7 #9      N3     1    1    8    0     112.021      3.731      0.030      0.038      0.136
 N3   C7 #9      C9     8    1   37    0     114.158      3.166      0.019      0.045      0.300
 C9   C7 #9      N3    37    1    8    0     114.158      3.166      0.037      0.088      0.300
 N3   C7 #9      H7     8    1    5    0     106.684     -3.613      0.019     -0.061      0.358
 H7   C7 #9      N3     5    1    8    0     106.684     -3.613      0.006     -0.002      0.027
 C8   C7 #9      C9     1    1   37    0     113.675      5.058      0.030      0.058      0.152
 C9   C7 #9      C8    37    1    1    0     113.675      5.058      0.037      0.122      0.260
 C8   C7 #9      H7     1    1    5    0     102.939     -7.610      0.030     -0.130      0.227
 H7   C7 #9      C8     5    1    1    0     102.939     -7.610      0.006     -0.008      0.070
 C9   C7 #9      H7    37    1    5    0     106.276     -3.215      0.037     -0.086      0.287
 H7   C7 #9      C9     5    1   37    0     106.276     -3.215      0.006     -0.004      0.074
 C7   C8 #10     H81    1    1    5    0     113.491      2.942      0.030      0.050      0.227
 H81  C8 #10     C7     5    1    1    0     113.491      2.942      0.001      0.000      0.070
 C7   C8 #10     H82    1    1    5    0     110.529     -0.020      0.030      0.000      0.227
 H82  C8 #10     C7     5    1    1    0     110.529     -0.020      0.003      0.000      0.070
 C7   C8 #10     H83    1    1    5    0     110.374     -0.175      0.030     -0.003      0.227
 H83  C8 #10     C7     5    1    1    0     110.374     -0.175      0.003      0.000      0.070
 H81  C8 #10     H82    5    1    5    0     107.620     -1.216      0.001      0.000      0.115
 H82  C8 #10     H81    5    1    5    0     107.620     -1.216      0.003     -0.001      0.115
 H81  C8 #10     H83    5    1    5    0     107.149     -1.687      0.001      0.000      0.115
 H83  C8 #10     H81    5    1    5    0     107.149     -1.687      0.003     -0.002      0.115
 H82  C8 #10     H83    5    1    5    0     107.428     -1.408      0.003     -0.001      0.115
 H83  C8 #10     H82    5    1    5    0     107.428     -1.408      0.003     -0.001      0.115
 C7   C9 #11     C10    1   37   37    0     122.562      2.143      0.037      0.096      0.485
 C10  C9 #11     C7    37   37    1    0     122.562      2.143      0.030      0.050      0.311
 C7   C9 #11     C14    1   37   37    0     119.292     -1.127      0.037     -0.051      0.485
 C14  C9 #11     C7    37   37    1    0     119.292     -1.127      0.032     -0.028      0.311
 C10  C9 #11     C14   37   37   37    0     118.142     -1.835      0.030      0.057     -0.411
 C14  C9 #11     C10   37   37   37    0     118.142     -1.835      0.032      0.061     -0.411
 C9   C10 #12    C11   37   37   37    0     120.839      0.862      0.030     -0.027     -0.411
 C11  C10 #12    C9    37   37   37    0     120.839      0.862      0.023     -0.021     -0.411
 C9   C10 #12    H10   37   37    5    0     120.887      0.316      0.030      0.006      0.250
 H10  C10 #12    C9     5   37   37    0     120.887      0.316      0.003      0.001      0.279
 C11  C10 #12    H10   37   37    5    0     118.274     -2.297      0.023     -0.033      0.250
 H10  C10 #12    C11    5   37   37    0     118.274     -2.297      0.003     -0.004      0.279
 C10  C11 #13    C12   37   37   37    0     120.166      0.189      0.023     -0.005     -0.411
 C12  C11 #13    C10   37   37   37    0     120.166      0.189      0.018     -0.004     -0.411
 C10  C11 #13    H11   37   37    5    0     119.964     -0.607      0.023     -0.009      0.250
 H11  C11 #13    C10    5   37   37    0     119.964     -0.607      0.003     -0.001      0.279
 C12  C11 #13    H11   37   37    5    0     119.870     -0.701      0.018     -0.008      0.250
 H11  C11 #13    C12    5   37   37    0     119.870     -0.701      0.003     -0.002      0.279
 C11  C12 #14    C13   37   37   37    0     119.835     -0.142      0.018      0.003     -0.411
 C13  C12 #14    C11   37   37   37    0     119.835     -0.142      0.018      0.003     -0.411
 C11  C12 #14    H12   37   37    5    0     120.134     -0.437      0.018     -0.005      0.250
 H12  C12 #14    C11    5   37   37    0     120.134     -0.437      0.003     -0.001      0.279
 C13  C12 #14    H12   37   37    5    0     120.031     -0.540      0.018     -0.006      0.250
 H12  C12 #14    C13    5   37   37    0     120.031     -0.540      0.003     -0.001      0.279
 C12  C13 #15    C14   37   37   37    0     120.059      0.082      0.018     -0.002     -0.411
 C14  C13 #15    C12   37   37   37    0     120.059      0.082      0.022     -0.002     -0.411
 C12  C13 #15    H13   37   37    5    0     120.075     -0.496      0.018     -0.006      0.250
 H13  C13 #15    C12    5   37   37    0     120.075     -0.496      0.003     -0.001      0.279
 C14  C13 #15    H13   37   37    5    0     119.866     -0.705      0.022     -0.010      0.250
 H13  C13 #15    C14    5   37   37    0     119.866     -0.705      0.003     -0.002      0.279
 C9   C14 #16    C13   37   37   37    0     120.959      0.982      0.032     -0.033     -0.411
 C13  C14 #16    C9    37   37   37    0     120.959      0.982      0.022     -0.023     -0.411
 C9   C14 #16    H14   37   37    5    0     120.440     -0.131      0.032     -0.003      0.250
 H14  C14 #16    C9     5   37   37    0     120.440     -0.131      0.005     -0.001      0.279
 C13  C14 #16    H14   37   37    5    0     118.601     -1.970      0.022     -0.027      0.250
 H14  C14 #16    C13    5   37   37    0     118.601     -1.970      0.005     -0.008      0.279

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.1477


 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
 --------------------------------------------------------------------------------
 P2   N3   C4   C7 #9         25  8  1  1       -34.975       0.000      0.000
 P2   N3   C7   C4 #6         25  8  1  1        35.446       0.000      0.000
 C4   N3   C7   P2 #4          1  8  1 25       -35.063       0.000      0.000
 C7   C9   C10  C14 #16        1 37 37 37        -0.695       0.000      0.040
 C7   C9   C14  C10 #12        1 37 37 37         0.672       0.000      0.040
 C10  C9   C14  C7 #9         37 37 37  1        -0.664       0.000      0.040
 C9   C10  C11  H10 #27       37 37 37  5         0.242       0.000      0.015
 C9   C10  H10  C11 #13       37 37  5 37        -0.242       0.000      0.015
 C11  C10  H10  C9 #11        37 37  5 37         0.236       0.000      0.015
 C10  C11  C12  H11 #28       37 37 37  5         0.000       0.000      0.015
 C10  C11  H11  C12 #14       37 37  5 37         0.000       0.000      0.015
 C12  C11  H11  C10 #12       37 37  5 37         0.000       0.000      0.015
 C11  C12  C13  H12 #29       37 37 37  5         0.059       0.000      0.015
 C11  C12  H12  C13 #15       37 37  5 37        -0.060       0.000      0.015
 C13  C12  H12  C11 #13       37 37  5 37         0.060       0.000      0.015
 C12  C13  C14  H13 #30       37 37 37  5         0.082       0.000      0.015
 C12  C13  H13  C14 #16       37 37  5 37        -0.082       0.000      0.015
 C14  C13  H13  C12 #14       37 37  5 37         0.082       0.000      0.015
 C9   C14  C13  H14 #31       37 37 37  5        -0.077       0.000      0.015
 C9   C14  H14  C13 #15       37 37  5 37         0.076       0.000      0.015
 C13  C14  H14  C9 #11        37 37  5 37        -0.075       0.000      0.015

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0013


 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
 ------------------------------------------------------------------------------------------------------
 F1   P2 #4      O1 #3      C6       11  25   6   1     0      60.261     0.000   0.000   0.000   0.650
 F1   P2 #4      N3 #5      C4       11  25   8   1     0     -59.468     0.000   0.000   0.000   0.316
 F1   P2 #4      N3 #5      C7       11  25   8   1     0      80.664     0.084   0.000   0.000   0.316
 O11  P2 #4      O1 #3      C6       32  25   6   1     0     178.584     0.002   1.205   0.914   0.612
 O11  P2 #4      N3 #5      C4       32  25   8   1     0     176.120     0.003   0.000   0.000   0.316
 O11  P2 #4      N3 #5      C7       32  25   8   1     0     -43.748     0.054   0.000   0.000   0.316
 O1   P2 #4      N3 #5      C4        6  25   8   1     0      47.788     0.031   0.000   0.000   0.316
 O1   P2 #4      N3 #5      C7        6  25   8   1     0    -172.080     0.013   0.000   0.000   0.316
 O1   C6 #8      C5 #7      C4        6   1   1   1     0     -59.954     0.800  -0.688   1.757   0.477
 O1   C6 #8      C5 #7      H51       6   1   1   5     0     178.364     0.001  -0.654   1.072   0.279
 O1   C6 #8      C5 #7      H52       6   1   1   5     0      60.773     0.330  -0.654   1.072   0.279
 P2   O1 #3      C6 #8      C5       25   6   1   1     0      57.894     0.001   0.000   0.000   0.200
 P2   O1 #3      C6 #8      H31      25   6   1   5     0     -64.921     0.001   0.000   0.000   0.061
 P2   O1 #3      C6 #8      H32      25   6   1   5     0     178.190     0.000   0.000   0.000   0.061
 P2   N3 #5      C4 #6      C5       25   8   1   1     0     -53.831    -0.183   0.000  -0.300   0.500
 P2   N3 #5      C4 #6      H41      25   8   1   5     0      66.824    -0.238   0.000  -0.300   0.500
 P2   N3 #5      C4 #6      H42      25   8   1   5     0    -173.068     0.012   0.000  -0.300   0.500
 P2   N3 #5      C7 #9      C8       25   8   1   1     0     152.524     0.153   0.000  -0.300   0.500
 P2   N3 #5      C7 #9      C9       25   8   1  37     0     -76.471    -0.196   0.000  -0.300   0.500
 P2   N3 #5      C7 #9      H7       25   8   1   5     0      40.601    -0.009   0.000  -0.300   0.500
 N3   P2 #4      O1 #3      C6        8  25   6   1     0     -49.953     0.044   0.000   0.000   0.650
 N3   C4 #6      C5 #7      C6        8   1   1   1     0      57.863    -1.150  -1.420  -0.092   1.101
 N3   C4 #6      C5 #7      H51       8   1   1   5     0     179.600     0.000  -0.744  -1.235   0.337
 N3   C4 #6      C5 #7      H52       8   1   1   5     0     -63.118    -1.520  -0.744  -1.235   0.337
 N3   C7 #9      C8 #10     H81       8   1   1   5     0      67.083    -1.553  -0.744  -1.235   0.337
 N3   C7 #9      C8 #10     H82       8   1   1   5     0     -53.927    -1.389  -0.744  -1.235   0.337
 N3   C7 #9      C8 #10     H83       8   1   1   5     0    -172.627    -0.011  -0.744  -1.235   0.337
 N3   C7 #9      C9 #11     C10       8   1  37  37     0     -88.598     0.093   0.000   0.000   0.200
 N3   C7 #9      C9 #11     C14       8   1  37  37     0      90.606     0.103   0.000   0.000   0.200
 C4   N3 #5      C7 #9      C8        1   8   1   1     0     -67.449     0.377  -0.439   0.786   0.272
 C4   N3 #5      C7 #9      C9        1   8   1  37     0      63.556    -0.236   0.000  -0.300   0.500
 C4   N3 #5      C7 #9      H7        1   8   1   5     0    -179.372     0.000   0.393  -0.385   0.562
 C4   C5 #7      C6 #8      H31       1   1   1   5     0      61.715    -0.017   0.639  -0.630   0.264
 C4   C5 #7      C6 #8      H32       1   1   1   5     0    -179.059     0.000   0.639  -0.630   0.264
 C5   C4 #6      N3 #5      C7        1   1   8   1     0     165.588     0.079  -0.439   0.786   0.272
 C6   C5 #7      C4 #6      H41       1   1   1   5     0     -63.830    -0.044   0.639  -0.630   0.264
 C6   C5 #7      C4 #6      H42       1   1   1   5     0     179.883     0.000   0.639  -0.630   0.264
 C7   N3 #5      C4 #6      H41       1   8   1   5     0     -73.757    -0.034   0.393  -0.385   0.562
 C7   N3 #5      C4 #6      H42       1   8   1   5     0      46.351     0.199   0.393  -0.385   0.562
 C7   C9 #11     C10 #12    C11       1  37  37  37     0     179.417     0.001   0.000   7.000   0.000
 C7   C9 #11     C10 #12    H10       1  37  37   5     0      -0.301     0.000   0.000   7.000   0.000
 C7   C9 #11     C14 #16    C13       1  37  37  37     0    -179.382     0.001   0.000   7.000   0.000
 C7   C9 #11     C14 #16    H14       1  37  37   5     0       0.529     0.001   0.000   7.000   0.000
 C8   C7 #9      C9 #11     C10       1   1  37  37     0      41.594     0.198   0.000   0.449   0.000
 C8   C7 #9      C9 #11     C14       1   1  37  37     0    -139.202     0.192   0.000   0.449   0.000
 C9   C7 #9      C8 #10     H81      37   1   1   5     0     -64.168     0.005   0.000   0.000   0.389
 C9   C7 #9      C8 #10     H82      37   1   1   5     0     174.822     0.007   0.000   0.000   0.389
 C9   C7 #9      C8 #10     H83      37   1   1   5     0      56.122     0.004   0.000   0.000   0.389
 C9   C10 #12    C11 #13    C12      37  37  37  37     0      -0.130     0.000   0.000   7.000   0.000
 C9   C10 #12    C11 #13    H11      37  37  37   5     0     179.929     0.000   0.000   7.000   0.000
 C9   C14 #16    C13 #15    C12      37  37  37  37     0       0.007     0.000   0.000   7.000   0.000
 C9   C14 #16    C13 #15    H13      37  37  37   5     0     179.912     0.000   0.000   7.000   0.000
 C10  C9 #11     C7 #9      H7       37  37   1   5     0     154.096     0.074   0.000  -0.420   0.391
 C10  C9 #11     C14 #16    C13      37  37  37  37     0      -0.144     0.000   0.000   7.000   0.000
 C10  C9 #11     C14 #16    H14      37  37  37   5     0     179.767     0.000   0.000   7.000   0.000
 C10  C11 #13    C12 #14    C13      37  37  37  37     0      -0.012     0.000   0.000   7.000   0.000
 C10  C11 #13    C12 #14    H12      37  37  37   5     0    -179.943     0.000   0.000   7.000   0.000
 C11  C10 #12    C9 #11     C14      37  37  37  37     0       0.205     0.000   0.000   7.000   0.000
 C11  C12 #14    C13 #15    C14      37  37  37  37     0       0.073     0.000   0.000   7.000   0.000
 C11  C12 #14    C13 #15    H13      37  37  37   5     0    -179.833     0.000   0.000   7.000   0.000
 C12  C11 #13    C10 #12    H10      37  37  37   5     0     179.595     0.000   0.000   7.000   0.000
 C12  C13 #15    C14 #16    H14      37  37  37   5     0    -179.906     0.000   0.000   7.000   0.000
 C13  C12 #14    C11 #13    H11      37  37  37   5     0     179.929     0.000   0.000   7.000   0.000
 C14  C9 #11     C7 #9      H7       37  37   1   5     0     -26.701     0.144   0.000  -0.420   0.391
 C14  C9 #11     C10 #12    H10      37  37  37   5     0    -179.512     0.001   0.000   7.000   0.000
 C14  C13 #15    C12 #14    H12      37  37  37   5     0    -179.996     0.000   0.000   7.000   0.000
 H31  C6 #8      C5 #7      H51       5   1   1   5     0     -59.968    -0.826   0.284  -1.386   0.314
 H31  C6 #8      C5 #7      H52       5   1   1   5     0    -177.559    -0.001   0.284  -1.386   0.314
 H32  C6 #8      C5 #7      H51       5   1   1   5     0      59.258    -0.809   0.284  -1.386   0.314
 H32  C6 #8      C5 #7      H52       5   1   1   5     0     -58.333    -0.787   0.284  -1.386   0.314
 H41  C4 #6      C5 #7      H51       5   1   1   5     0      57.907    -0.776   0.284  -1.386   0.314
 H41  C4 #6      C5 #7      H52       5   1   1   5     0     175.188    -0.004   0.284  -1.386   0.314
 H42  C4 #6      C5 #7      H51       5   1   1   5     0     -58.380    -0.788   0.284  -1.386   0.314
 H42  C4 #6      C5 #7      H52       5   1   1   5     0      58.902    -0.801   0.284  -1.386   0.314
 H7   C7 #9      C8 #10     H81       5   1   1   5     0    -178.670     0.000   0.284  -1.386   0.314
 H7   C7 #9      C8 #10     H82       5   1   1   5     0      60.320    -0.834   0.284  -1.386   0.314
 H7   C7 #9      C8 #10     H83       5   1   1   5     0     -58.380    -0.788   0.284  -1.386   0.314
 H10  C10 #12    C11 #13    H11       5  37  37   5     0      -0.346     0.000   0.000   7.000   0.000
 H11  C11 #13    C12 #14    H12       5  37  37   5     0      -0.002     0.000   0.000   7.000   0.000
 H12  C12 #14    C13 #15    H13       5  37  37   5     0       0.099     0.000   0.000   7.000   0.000
 H13  C13 #15    C14 #16    H14       5  37  37   5     0       0.000     0.000   0.000   7.000   0.000

   TOTAL TORSION STRAIN ENERGY =    -9.9878


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

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
   -85.636    25.094    60.354   -35.260  -107.062    -3.668

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C4 #6      F1 #1       3.040    0.100    0.413   -0.313   -7.160  3.604  0.052 
 C4 #6      O11 #2      3.977   -0.064    0.038   -0.101  -11.688  3.795  0.069 
 C4 #6      O1 #3       2.937    0.622    1.309   -0.687  -12.409  3.771  0.068 
 C5 #7      F1 #1       3.553   -0.051    0.062   -0.113    0.000  3.604  0.052 
 C5 #7      O11 #2      4.377   -0.043    0.011   -0.054    0.000  3.795  0.069 
 C5 #7      P2 #4       2.997    1.173    2.485   -1.312    0.000  3.842  0.131 
 C6 #8      F1 #1       2.923    0.240    0.642   -0.403   -7.717  3.604  0.052 
 C6 #8      O11 #2      3.873   -0.068    0.053   -0.121  -12.443  3.795  0.069 
 C6 #8      N3 #5       2.935    1.368    2.377   -1.009  -18.875  3.984  0.070 
 C7 #9      F1 #1       3.287   -0.025    0.163   -0.188  -10.153  3.604  0.052 
 C7 #9      O11 #2      3.174    0.166    0.607   -0.441  -22.357  3.795  0.069 
 C7 #9      O1 #3       3.953   -0.063    0.037   -0.100  -14.180  3.771  0.068 
 C7 #9      C5 #7       3.795   -0.064    0.108   -0.173    0.000  3.938  0.068 
 C7 #9      C6 #8       4.379   -0.051    0.017   -0.068    8.681  3.938  0.068 
 C8 #10     P2 #4       3.954   -0.127    0.091   -0.217    0.000  3.842  0.131 
 C8 #10     C4 #6       3.078    0.587    1.256   -0.670    0.000  3.938  0.068 
 C8 #10     C5 #7       4.318   -0.054    0.020   -0.074    0.000  3.938  0.068 
 C9 #11     F1 #1       3.246    0.058    0.306   -0.247    4.757  3.797  0.045 
 C9 #11     O11 #2      3.911   -0.064    0.074   -0.139    8.422  3.955  0.064 
 C9 #11     P2 #4       3.335    0.314    1.119   -0.805  -16.554  3.995  0.125 
 C9 #11     C4 #6       3.072    0.969    1.799   -0.830   -3.091  4.075  0.067 
 C9 #11     C5 #7       4.538   -0.049    0.016   -0.066    0.000  4.075  0.067 
 C10 #12    F1 #1       4.129   -0.036    0.015   -0.051    3.922  3.797  0.045 
 C10 #12    P2 #4       4.420   -0.095    0.033   -0.128  -17.473  3.995  0.125 
 C10 #12    N3 #5       3.379    0.252    0.751   -0.498    8.803  4.115  0.069 
 C10 #12    C4 #6       3.359    0.224    0.691   -0.467   -3.945  4.075  0.067 
 C10 #12    C8 #10      3.046    1.082    1.957   -0.875    0.000  4.075  0.067 
 C11 #13    N3 #5       4.613   -0.050    0.016   -0.065    8.629  4.115  0.069 
 C11 #13    C4 #6       4.523   -0.050    0.017   -0.067   -2.941  4.075  0.067 
 C11 #13    C7 #9       3.848   -0.056    0.137   -0.193   -3.963  4.075  0.067 
 C11 #13    C8 #10      4.397   -0.056    0.025   -0.081    0.000  4.075  0.067 
 C12 #14    C7 #9       4.339   -0.059    0.030   -0.088   -4.693  4.075  0.067 
 C12 #14    C9 #11      2.817    3.669    5.432   -1.763    1.870  4.193  0.068 
 C13 #15    F1 #1       3.917   -0.043    0.030   -0.073    4.131  3.797  0.045 
 C13 #15    P2 #4       4.718   -0.069    0.014   -0.083  -16.383  3.995  0.125 
 C13 #15    N3 #5       4.595   -0.051    0.016   -0.067    8.664  4.115  0.069 
 C13 #15    C7 #9       3.822   -0.053    0.149   -0.202   -3.989  4.075  0.067 
 C13 #15    C10 #12     2.787    4.070    5.956   -1.886    1.975  4.193  0.068 
 C14 #16    F1 #1       3.113    0.168    0.492   -0.324    5.181  3.797  0.045 
 C14 #16    O11 #2      3.760   -0.057    0.122   -0.179    9.151  3.955  0.064 
 C14 #16    P2 #4       3.545    0.007    0.550   -0.543  -21.729  3.995  0.125 
 C14 #16    N3 #5       3.353    0.293    0.817   -0.523    8.868  4.115  0.069 
 C14 #16    C4 #6       4.111   -0.066    0.059   -0.126   -3.232  4.075  0.067 
 C14 #16    C8 #10      3.755   -0.041    0.185   -0.227    0.000  4.075  0.067 
 C14 #16    C11 #13     2.784    4.113    6.011   -1.898    1.977  4.193  0.068 
 H31 #17    F1 #1       2.561    0.043    0.258   -0.215    0.000  2.981  0.040 
 H31 #17    P2 #4       2.838    0.211    0.641   -0.430    0.000  3.449  0.061 
 H31 #17    N3 #5       3.329   -0.011    0.093   -0.104    0.000  3.667  0.028 
 H31 #17    C4 #6       2.812    0.245    0.523   -0.278    0.000  3.599  0.028 
 H32 #18    P2 #4       3.500   -0.060    0.050   -0.110    0.000  3.449  0.061 
 H32 #18    N3 #5       3.927   -0.024    0.011   -0.035    0.000  3.667  0.028 
 H32 #18    C4 #6       3.479   -0.027    0.043   -0.070    0.000  3.599  0.028 
 H41 #19    F1 #1       2.737   -0.023    0.117   -0.140    0.000  2.981  0.040 
 H41 #19    O1 #3       3.349   -0.035    0.032   -0.067    0.000  3.325  0.035 
 H41 #19    P2 #4       2.922    0.104    0.461   -0.357    0.000  3.449  0.061 
 H41 #19    C6 #8       2.797    0.265    0.552   -0.288    0.000  3.599  0.028 
 H41 #19    C7 #9       2.862    0.184    0.432   -0.248    0.000  3.599  0.028 
 H41 #19    C8 #10      3.675   -0.028    0.021   -0.049    0.000  3.599  0.028 
 H41 #19    C9 #11      2.889    0.311    0.597   -0.287    0.000  3.793  0.025 
 H41 #19    C10 #12     2.940    0.242    0.498   -0.256    0.000  3.793  0.025 
 H41 #19    C11 #13     3.862   -0.024    0.019   -0.044    0.000  3.793  0.025 
 H41 #19    C14 #16     3.790   -0.025    0.025   -0.049    0.000  3.793  0.025 
 H41 #19    H31 #17     2.632    0.002    0.097   -0.095    0.000  2.970  0.022 
 H42 #20    P2 #4       3.579   -0.058    0.038   -0.095    0.000  3.449  0.061 
 H42 #20    C6 #8       3.454   -0.026    0.047   -0.073    0.000  3.599  0.028 
 H42 #20    C7 #9       2.678    0.484    0.864   -0.380    0.000  3.599  0.028 
 H42 #20    C8 #10      2.706    0.423    0.778   -0.356    0.000  3.599  0.028 
 H42 #20    C9 #11      3.303    0.015    0.136   -0.121    0.000  3.793  0.025 
 H42 #20    C10 #12     3.288    0.019    0.143   -0.125    0.000  3.793  0.025 
 H51 #21    O1 #3       3.356   -0.035    0.031   -0.066    0.000  3.325  0.035 
 H51 #21    N3 #5       3.398   -0.019    0.072   -0.091    0.000  3.667  0.028 
 H51 #21    H31 #17     2.507    0.041    0.171   -0.130    0.000  2.970  0.022 
 H51 #21    H32 #18     2.482    0.053    0.191   -0.138    0.000  2.970  0.022 
 H51 #21    H41 #19     2.467    0.061    0.205   -0.144    0.000  2.970  0.022 
 H51 #21    H42 #20     2.443    0.076    0.229   -0.154    0.000  2.970  0.022 
 H52 #22    O1 #3       2.679    0.185    0.472   -0.287    0.000  3.325  0.035 
 H52 #22    P2 #4       3.355   -0.059    0.086   -0.145    0.000  3.449  0.061 
 H52 #22    N3 #5       2.719    0.500    0.884   -0.384    0.000  3.667  0.028 
 H52 #22    H31 #17     3.073   -0.021    0.014   -0.035    0.000  2.970  0.022 
 H52 #22    H32 #18     2.473    0.058    0.200   -0.142    0.000  2.970  0.022 
 H52 #22    H41 #19     3.055   -0.021    0.015   -0.036    0.000  2.970  0.022 
 H52 #22    H42 #20     2.438    0.079    0.235   -0.156    0.000  2.970  0.022 
 H7 #23     O11 #2      2.654    0.262    0.585   -0.323    0.000  3.368  0.034 
 H7 #23     P2 #4       2.695    0.526    1.126   -0.600    0.000  3.449  0.061 
 H7 #23     C4 #6       3.382   -0.023    0.062   -0.084    0.000  3.599  0.028 
 H7 #23     C10 #12     3.384   -0.002    0.102   -0.103    0.000  3.793  0.025 
 H7 #23     C13 #15     3.958   -0.023    0.014   -0.037    0.000  3.793  0.025 
 H7 #23     C14 #16     2.579    1.179    1.771   -0.592    0.000  3.793  0.025 
 H81 #24    N3 #5       2.859    0.250    0.529   -0.279    0.000  3.667  0.028 
 H81 #24    C4 #6       2.894    0.152    0.383   -0.231    0.000  3.599  0.028 
 H81 #24    C9 #11      2.901    0.293    0.572   -0.279    0.000  3.793  0.025 
 H81 #24    C10 #12     2.890    0.309    0.595   -0.286    0.000  3.793  0.025 
 H81 #24    H42 #20     2.180    0.441    0.759   -0.319    0.000  2.970  0.022 
 H81 #24    H7 #23      3.038   -0.021    0.016   -0.037    0.000  2.970  0.022 
 H82 #25    N3 #5       2.717    0.506    0.892   -0.386    0.000  3.667  0.028 
 H82 #25    C4 #6       3.397   -0.024    0.058   -0.082    0.000  3.599  0.028 
 H82 #25    C9 #11      3.503   -0.016    0.067   -0.083    0.000  3.793  0.025 
 H82 #25    H42 #20     3.040   -0.021    0.016   -0.037    0.000  2.970  0.022 
 H82 #25    H7 #23      2.411    0.098    0.265   -0.167    0.000  2.970  0.022 
 H83 #26    N3 #5       3.434   -0.022    0.063   -0.085    0.000  3.667  0.028 
 H83 #26    C9 #11      2.795    0.480    0.835   -0.355    0.000  3.793  0.025 
 H83 #26    C10 #12     3.206    0.045    0.192   -0.147    0.000  3.793  0.025 
 H83 #26    C14 #16     3.814   -0.025    0.023   -0.047    0.000  3.793  0.025 
 H83 #26    H7 #23      2.396    0.111    0.285   -0.174    0.000  2.970  0.022 
 H10 #27    N3 #5       3.471   -0.024    0.055   -0.079  -11.429  3.667  0.028 
 H10 #27    C4 #6       3.141    0.015    0.151   -0.136    4.215  3.599  0.028 
 H10 #27    C7 #9       2.804    0.256    0.540   -0.283    5.413  3.599  0.028 
 H10 #27    C8 #10      2.809    0.249    0.529   -0.280    0.000  3.599  0.028 
 H10 #27    C12 #14     3.390   -0.003    0.100   -0.102   -1.629  3.793  0.025 
 H10 #27    C13 #15     3.873   -0.024    0.019   -0.043   -1.904  3.793  0.025 
 H10 #27    C14 #16     3.407   -0.005    0.093   -0.099   -1.621  3.793  0.025 
 H10 #27    H41 #19     2.871   -0.021    0.033   -0.054    0.000  2.970  0.022 
 H10 #27    H42 #20     2.734   -0.013    0.061   -0.074    0.000  2.970  0.022 
 H10 #27    H81 #24     2.277    0.249    0.490   -0.241    0.000  2.970  0.022 
 H10 #27    H83 #26     3.082   -0.020    0.013   -0.034    0.000  2.970  0.022 
 H11 #28    C9 #11      3.419   -0.007    0.090   -0.097   -1.546  3.793  0.025 
 H11 #28    C13 #15     3.394   -0.003    0.098   -0.101   -1.627  3.793  0.025 
 H11 #28    C14 #16     3.871   -0.024    0.019   -0.043   -1.906  3.793  0.025 
 H11 #28    H10 #27     2.455    0.068    0.217   -0.149    2.237  2.970  0.022 
 H12 #29    C9 #11      3.903   -0.024    0.017   -0.041   -1.808  3.793  0.025 
 H12 #29    C10 #12     3.403   -0.005    0.095   -0.100   -1.623  3.793  0.025 
 H12 #29    C14 #16     3.400   -0.004    0.096   -0.100   -1.624  3.793  0.025 
 H12 #29    H11 #28     2.479    0.055    0.194   -0.140    2.216  2.970  0.022 
 H13 #30    C9 #11      3.420   -0.007    0.089   -0.097   -1.545  3.793  0.025 
 H13 #30    C10 #12     3.874   -0.024    0.019   -0.043   -1.904  3.793  0.025 
 H13 #30    C11 #13     3.395   -0.004    0.097   -0.101   -1.626  3.793  0.025 
 H13 #30    H12 #29     2.480    0.054    0.193   -0.139    2.214  2.970  0.022 
 H14 #31    F1 #1       2.977   -0.040    0.041   -0.081   -5.414  2.981  0.040 
 H14 #31    O11 #2      3.029   -0.008    0.129   -0.138  -11.323  3.368  0.034 
 H14 #31    P2 #4       3.222   -0.046    0.143   -0.189   23.874  3.449  0.061 
 H14 #31    N3 #5       3.421   -0.021    0.067   -0.087  -11.595  3.667  0.028 
 H14 #31    C7 #9       2.731    0.374    0.709   -0.336    5.555  3.599  0.028 
 H14 #31    C10 #12     3.407   -0.005    0.094   -0.099   -1.621  3.793  0.025 
 H14 #31    C11 #13     3.873   -0.024    0.019   -0.043   -1.905  3.793  0.025 
 H14 #31    C12 #14     3.392   -0.003    0.099   -0.102   -1.628  3.793  0.025 
 H14 #31    H7 #23      2.366    0.138    0.327   -0.189    0.000  2.970  0.022 
 H14 #31    H13 #30     2.459    0.066    0.213   -0.147    2.233  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


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

 New Subject Molecule:
                                                                       9832115521

 
 
 New Structure Name/Conformational Index: DACYIP

 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>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 S9 #1        72    P1 #2        25    N7 #3         8    C2 #4        20
 C3 #5        20    C4 #6         1    C5 #7         1    C6 #8         1
 C8 #9         1    H31 #10       5    H41 #11       5    H42 #12       5
 H43 #13       5    H51 #14       5    H52 #15       5    H53 #16       5
 H61 #17       5    H62 #18       5    H81 #19       5    H82 #20       5
 H83 #21       5    C2G #22      20    C8G #23       1    H62G #24      5
 C4G #25       1    C5G #26       1    H81G #27      5    H82G #28      5
 H83G #29      5    H41G #30      5    H42G #31      5    H43G #32      5
 H51G #33      5    H52G #34      5    H53G #35      5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 S9 #1       S-P    P1 #2       PTET   N7 #3       NR     C2 #4       CR4R
 C3 #5       CR4R   C4 #6       CR     C5 #7       CR     C6 #8       CR  
 C8 #9       CR     H31 #10     HC     H41 #11     HC     H42 #12     HC  
 H43 #13     HC     H51 #14     HC     H52 #15     HC     H53 #16     HC  
 H61 #17     HC     H62 #18     HC     H81 #19     HC     H82 #20     HC  
 H83 #21     HC     C2G #22     CR4R   C8G #23     CR     H62G #24    HC  
 C4G #25     CR     C5G #26     CR     H81G #27    HC     H82G #28    HC  
 H83G #29    HC     H41G #30    HC     H42G #31    HC     H43G #32    HC  
 H51G #33    HC     H52G #34    HC     H53G #35    HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 S9 #1     -0.677    P1 #2      1.007    N7 #3     -0.808    C2 #4     -0.031
 C3 #5      0.000    C4 #6      0.000    C5 #7      0.000    C6 #8      0.000
 C8 #9      0.270    H31 #10    0.000    H41 #11    0.000    H42 #12    0.000
 H43 #13    0.000    H51 #14    0.000    H52 #15    0.000    H53 #16    0.000
 H61 #17    0.000    H62 #18    0.000    H81 #19    0.000    H82 #20    0.000
 H83 #21    0.000    C2G #22   -0.031    C8G #23    0.270    H62G #24   0.000
 C4G #25    0.000    C5G #26    0.000    H81G #27   0.000    H82G #28   0.000
 H83G #29   0.000    H41G #30   0.000    H42G #31   0.000    H43G #32   0.000
 H51G #33   0.000    H52G #34   0.000    H53G #35   0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 S9 #1      0.000    P1 #2      0.000    N7 #3      0.000    C2 #4      0.000
 C3 #5      0.000    C4 #6      0.000    C5 #7      0.000    C6 #8      0.000
 C8 #9      0.000    H31 #10    0.000    H41 #11    0.000    H42 #12    0.000
 H43 #13    0.000    H51 #14    0.000    H52 #15    0.000    H53 #16    0.000
 H61 #17    0.000    H62 #18    0.000    H81 #19    0.000    H82 #20    0.000
 H83 #21    0.000    C2G #22    0.000    C8G #23    0.000    H62G #24   0.000
 C4G #25    0.000    C5G #26    0.000    H81G #27   0.000    H82G #28   0.000
 H83G #29   0.000    H41G #30   0.000    H42G #31   0.000    H43G #32   0.000
 H51G #33   0.000    H52G #34   0.000    H53G #35   0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)      7.01608
 
 Bond Stretching          3.27780
 Angle Bending            7.33046
 Out-of-Plane Bending     0.00000
 Stretch-Bend             0.54914
 Bond Torsion
     Rotatable Bonds      0.59644
     Ring Bonds           5.16302
     Total Torsion        5.75946
 Nonbonded
     vdW Repulsion       56.73501
     vdW Attraction     -39.58013
     Net vdW             17.15489
 Electrostatic          -27.05566
 
     RMS gradient =  1.74E-02 Kcal/A
 OPTIMOL>  # anal
 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
 ----------------------------------------------------------------------------------------
 S9 #1      P1 #2         72   25     0      1.961    1.950    0.011     0.030     3.744
 P1 #2      N7 #3         25    8     0      1.671    1.660    0.011     0.042     4.629
 P1 #2      C2 #4         25   20     0      1.854    1.838    0.016     0.046     2.718
 P1 #2      C2G #22       25   20     0      1.854    1.838    0.016     0.046     2.718
 N7 #3      C8 #9          8    1     0      1.466    1.451    0.015     0.076     5.084
 N7 #3      C8G #23        8    1     0      1.466    1.451    0.015     0.077     5.084
 C2 #4      C3 #5         20   20     0      1.585    1.526    0.059     0.809     3.663
 C2 #4      C4 #6         20    1     0      1.535    1.504    0.031     0.309     4.650
 C2 #4      C5 #7         20    1     0      1.532    1.504    0.028     0.244     4.650
 C3 #5      C6 #8         20    1     0      1.526    1.504    0.022     0.159     4.650
 C3 #5      H31 #10       20    5     0      1.104    1.093    0.011     0.038     4.852
 C3 #5      C2G #22       20   20     0      1.585    1.526    0.059     0.807     3.663
 C4 #6      H41 #11        1    5     0      1.094    1.093    0.001     0.000     4.766
 C4 #6      H42 #12        1    5     0      1.096    1.093    0.003     0.002     4.766
 C4 #6      H43 #13        1    5     0      1.095    1.093    0.002     0.002     4.766
 C5 #7      H51 #14        1    5     0      1.088    1.093   -0.005     0.007     4.766
 C5 #7      H52 #15        1    5     0      1.094    1.093    0.001     0.001     4.766
 C5 #7      H53 #16        1    5     0      1.096    1.093    0.003     0.002     4.766
 C6 #8      H61 #17        1    5     0      1.094    1.093    0.001     0.000     4.766
 C6 #8      H62 #18        1    5     0      1.095    1.093    0.002     0.001     4.766
 C6 #8      H62G #24       1    5     0      1.095    1.093    0.002     0.001     4.766
 C8 #9      H81 #19        1    5     0      1.095    1.093    0.002     0.002     4.766
 C8 #9      H82 #20        1    5     0      1.093    1.093    0.000     0.000     4.766
 C8 #9      H83 #21        1    5     0      1.095    1.093    0.002     0.002     4.766
 C2G #22    C4G #25       20    1     0      1.535    1.504    0.031     0.310     4.650
 C2G #22    C5G #26       20    1     0      1.532    1.504    0.028     0.244     4.650
 C8G #23    H81G #27       1    5     0      1.095    1.093    0.002     0.002     4.766
 C8G #23    H82G #28       1    5     0      1.093    1.093    0.000     0.000     4.766
 C8G #23    H83G #29       1    5     0      1.095    1.093    0.002     0.002     4.766
 C4G #25    H41G #30       1    5     0      1.094    1.093    0.001     0.000     4.766
 C4G #25    H42G #31       1    5     0      1.096    1.093    0.003     0.003     4.766
 C4G #25    H43G #32       1    5     0      1.095    1.093    0.002     0.002     4.766
 C5G #26    H51G #33       1    5     0      1.088    1.093   -0.005     0.007     4.766
 C5G #26    H52G #34       1    5     0      1.094    1.093    0.001     0.001     4.766
 C5G #26    H53G #35       1    5     0      1.096    1.093    0.003     0.002     4.766

      TOTAL BOND STRAIN ENERGY =     3.2778


 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
 -------------------------------------------------------------------------------------------------
 S9   P1 #2      N7    72   25    8    0     115.841    117.767     -1.926      0.080      0.977
 S9   P1 #2      C2    72   25   20    0     116.015    111.595      4.420      0.401      0.965
 S9   P1 #2      C2G   72   25   20    0     116.014    111.595      4.419      0.400      0.965
 N7   P1 #2      C2     8   25   20    0     111.734    108.094      3.640      0.286      1.010
 N7   P1 #2      C2G    8   25   20    0     111.733    108.094      3.639      0.286      1.010
 C2   P1 #2      C2G   20   25   20    4      80.613     85.039     -4.426      0.540      1.220
 P1   N7 #3      C8    25    8    1    0     116.662    117.482     -0.820      0.013      0.865
 P1   N7 #3      C8G   25    8    1    0     116.663    117.482     -0.819      0.013      0.865
 C8   N7 #3      C8G    1    8    1    0     108.073    107.018      1.055      0.026      1.090
 P1   C2 #4      C3    25   20   20    4      85.454     84.818      0.636      0.010      1.181
 P1   C2 #4      C4    25   20    1    0     116.035    116.096     -0.061      0.000      0.744
 P1   C2 #4      C5    25   20    1    0     116.801    116.096      0.705      0.008      0.744
 C3   C2 #4      C4    20   20    1    0     111.831    113.313     -1.482      0.024      0.502
 C3   C2 #4      C5    20   20    1    0     117.071    113.313      3.758      0.151      0.502
 C4   C2 #4      C5     1   20    1    0     108.373    113.131     -4.758      0.484      0.943
 C2   C3 #5      C6    20   20    1    0     117.096    113.313      3.783      0.153      0.502
 C2   C3 #5      H31   20   20    5    0     109.722    113.940     -4.218      0.226      0.564
 C2   C3 #5      C2G   20   20   20    4      98.341     90.294      8.047      1.539      1.149
 C6   C3 #5      H31    1   20    5    0     104.765    114.057     -9.292      0.840      0.417
 C6   C3 #5      C2G    1   20   20    0     117.098    113.313      3.785      0.154      0.502
 H31  C3 #5      C2G    5   20   20    0     109.722    113.940     -4.218      0.226      0.564
 C2   C4 #6      H41   20    1    5    0     112.333    111.000      1.333      0.027      0.706
 C2   C4 #6      H42   20    1    5    0     110.789    111.000     -0.211      0.001      0.706
 C2   C4 #6      H43   20    1    5    0     110.614    111.000     -0.386      0.002      0.706
 H41  C4 #6      H42    5    1    5    0     106.962    108.836     -1.874      0.040      0.516
 H41  C4 #6      H43    5    1    5    0     107.903    108.836     -0.933      0.010      0.516
 H42  C4 #6      H43    5    1    5    0     108.058    108.836     -0.778      0.007      0.516
 C2   C5 #7      H51   20    1    5    0     113.220    111.000      2.220      0.075      0.706
 C2   C5 #7      H52   20    1    5    0     110.910    111.000     -0.090      0.000      0.706
 C2   C5 #7      H53   20    1    5    0     110.880    111.000     -0.120      0.000      0.706
 H51  C5 #7      H52    5    1    5    0     107.034    108.836     -1.802      0.037      0.516
 H51  C5 #7      H53    5    1    5    0     107.563    108.836     -1.273      0.019      0.516
 H52  C5 #7      H53    5    1    5    0     106.940    108.836     -1.896      0.041      0.516
 C3   C6 #8      H61   20    1    5    0     112.077    111.000      1.077      0.018      0.706
 C3   C6 #8      H62   20    1    5    0     110.476    111.000     -0.524      0.004      0.706
 C3   C6 #8      H62G  20    1    5    0     110.477    111.000     -0.523      0.004      0.706
 H61  C6 #8      H62    5    1    5    0     107.946    108.836     -0.890      0.009      0.516
 H61  C6 #8      H62G   5    1    5    0     107.946    108.836     -0.890      0.009      0.516
 H62  C6 #8      H62G   5    1    5    0     107.768    108.836     -1.068      0.013      0.516
 N7   C8 #9      H81    8    1    5    0     110.873    110.297      0.576      0.005      0.653
 N7   C8 #9      H82    8    1    5    0     110.918    110.297      0.621      0.005      0.653
 N7   C8 #9      H83    8    1    5    0     111.792    110.297      1.495      0.032      0.653
 H81  C8 #9      H82    5    1    5    0     106.880    108.836     -1.956      0.044      0.516
 H81  C8 #9      H83    5    1    5    0     108.684    108.836     -0.152      0.000      0.516
 H82  C8 #9      H83    5    1    5    0     107.502    108.836     -1.334      0.020      0.516
 P1   C2G #22    C3    25   20   20    4      85.454     84.818      0.636      0.010      1.181
 P1   C2G #22    C4G   25   20    1    0     116.035    116.096     -0.061      0.000      0.744
 P1   C2G #22    C5G   25   20    1    0     116.800    116.096      0.704      0.008      0.744
 C3   C2G #22    C4G   20   20    1    0     111.830    113.313     -1.483      0.024      0.502
 C3   C2G #22    C5G   20   20    1    0     117.071    113.313      3.758      0.151      0.502
 C4G  C2G #22    C5G    1   20    1    0     108.373    113.131     -4.758      0.484      0.943
 N7   C8G #23    H81G   8    1    5    0     110.874    110.297      0.577      0.005      0.653
 N7   C8G #23    H82G   8    1    5    0     110.918    110.297      0.621      0.005      0.653
 N7   C8G #23    H83G   8    1    5    0     111.793    110.297      1.496      0.032      0.653
 H81G C8G #23    H82G   5    1    5    0     106.880    108.836     -1.956      0.044      0.516
 H81G C8G #23    H83G   5    1    5    0     108.683    108.836     -0.153      0.000      0.516
 H82G C8G #23    H83G   5    1    5    0     107.501    108.836     -1.335      0.020      0.516
 C2G  C4G #25    H41G  20    1    5    0     112.333    111.000      1.333      0.027      0.706
 C2G  C4G #25    H42G  20    1    5    0     110.791    111.000     -0.209      0.001      0.706
 C2G  C4G #25    H43G  20    1    5    0     110.615    111.000     -0.385      0.002      0.706
 H41G C4G #25    H42G   5    1    5    0     106.962    108.836     -1.874      0.040      0.516
 H41G C4G #25    H43G   5    1    5    0     107.903    108.836     -0.933      0.010      0.516
 H42G C4G #25    H43G   5    1    5    0     108.054    108.836     -0.782      0.007      0.516
 C2G  C5G #26    H51G  20    1    5    0     113.224    111.000      2.224      0.075      0.706
 C2G  C5G #26    H52G  20    1    5    0     110.909    111.000     -0.091      0.000      0.706
 C2G  C5G #26    H53G  20    1    5    0     110.880    111.000     -0.120      0.000      0.706
 H51G C5G #26    H52G   5    1    5    0     107.032    108.836     -1.804      0.037      0.516
 H51G C5G #26    H53G   5    1    5    0     107.564    108.836     -1.272      0.018      0.516
 H52G C5G #26    H53G   5    1    5    0     106.936    108.836     -1.900      0.041      0.516

     TOTAL ANGLE STRAIN ENERGY =     7.3305


 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
 -------------------------------------------------------------------------------------------------
 S9   P1 #2      N7    72   25    8    0     115.841     -1.926      0.011     -0.013      0.250
 N7   P1 #2      S9     8   25   72    0     115.841     -1.926      0.011     -0.014      0.250
 S9   P1 #2      C2    72   25   20    0     116.015      4.420      0.011      0.030      0.250
 C2   P1 #2      S9    20   25   72    0     116.015      4.420      0.016      0.043      0.250
 S9   P1 #2      C2G   72   25   20    0     116.014      4.419      0.011      0.030      0.250
 C2G  P1 #2      S9    20   25   72    0     116.014      4.419      0.016      0.043      0.250
 N7   P1 #2      C2     8   25   20    0     111.734      3.640      0.011      0.031      0.300
 C2   P1 #2      N7    20   25    8    0     111.734      3.640      0.016      0.043      0.300
 N7   P1 #2      C2G    8   25   20    0     111.733      3.639      0.011      0.031      0.300
 C2G  P1 #2      N7    20   25    8    0     111.733      3.639      0.016      0.043      0.300
 C2   P1 #2      C2G   20   25   20    4      80.613     -4.426      0.016     -0.052      0.300
 C2G  P1 #2      C2    20   25   20    4      80.613     -4.426      0.016     -0.052      0.300
 P1   N7 #3      C8    25    8    1    0     116.662     -0.820      0.011     -0.012      0.500
 C8   N7 #3      P1     1    8   25    0     116.662     -0.820      0.015     -0.009      0.300
 P1   N7 #3      C8G   25    8    1    0     116.663     -0.819      0.011     -0.012      0.500
 C8G  N7 #3      P1     1    8   25    0     116.663     -0.819      0.015     -0.009      0.300
 C8   N7 #3      C8G    1    8    1    0     108.073      1.055      0.015      0.012      0.312
 C8G  N7 #3      C8     1    8    1    0     108.073      1.055      0.015      0.012      0.312
 P1   C2 #4      C3    25   20   20    4      85.454      0.636      0.016      0.012      0.500
 C3   C2 #4      P1    20   20   25    4      85.454      0.636      0.059      0.028      0.300
 P1   C2 #4      C4    25   20    1    0     116.035     -0.061      0.016     -0.001      0.500
 C4   C2 #4      P1     1   20   25    0     116.035     -0.061      0.031     -0.001      0.300
 P1   C2 #4      C5    25   20    1    0     116.801      0.705      0.016      0.014      0.500
 C5   C2 #4      P1     1   20   25    0     116.801      0.705      0.028      0.015      0.300
 C3   C2 #4      C4    20   20    1    0     111.831     -1.482      0.059     -0.001      0.004
 C4   C2 #4      C3     1   20   20    0     111.831     -1.482      0.031     -0.021      0.179
 C3   C2 #4      C5    20   20    1    0     117.071      3.758      0.059      0.002      0.004
 C5   C2 #4      C3     1   20   20    0     117.071      3.758      0.028      0.047      0.179
 C4   C2 #4      C5     1   20    1    0     108.373     -4.758      0.031     -0.112      0.300
 C5   C2 #4      C4     1   20    1    0     108.373     -4.758      0.028     -0.100      0.300
 C2   C3 #5      C6    20   20    1    0     117.096      3.783      0.059      0.002      0.004
 C6   C3 #5      C2     1   20   20    0     117.096      3.783      0.022      0.038      0.179
 C2   C3 #5      H31   20   20    5    0     109.722     -4.218      0.059     -0.049      0.079
 H31  C3 #5      C2     5   20   20    0     109.722     -4.218      0.011     -0.011      0.101
 C2   C3 #5      C2G   20   20   20    4      98.341      8.047      0.059      0.336      0.283
 C2G  C3 #5      C2    20   20   20    4      98.341      8.047      0.059      0.335      0.283
 C6   C3 #5      H31    1   20    5    0     104.765     -9.292      0.022     -0.151      0.290
 H31  C3 #5      C6     5   20    1    0     104.765     -9.292      0.011     -0.024      0.098
 C6   C3 #5      C2G    1   20   20    0     117.098      3.785      0.022      0.038      0.179
 C2G  C3 #5      C6    20   20    1    0     117.098      3.785      0.059      0.002      0.004
 H31  C3 #5      C2G    5   20   20    0     109.722     -4.218      0.011     -0.011      0.101
 C2G  C3 #5      H31   20   20    5    0     109.722     -4.218      0.059     -0.049      0.079
 C2   C4 #6      H41   20    1    5    0     112.333      1.333      0.031      0.034      0.327
 H41  C4 #6      C2     5    1   20    0     112.333      1.333      0.001      0.000      0.069
 C2   C4 #6      H42   20    1    5    0     110.789     -0.211      0.031     -0.005      0.327
 H42  C4 #6      C2     5    1   20    0     110.789     -0.211      0.003      0.000      0.069
 C2   C4 #6      H43   20    1    5    0     110.614     -0.386      0.031     -0.010      0.327
 H43  C4 #6      C2     5    1   20    0     110.614     -0.386      0.002      0.000      0.069
 H41  C4 #6      H42    5    1    5    0     106.962     -1.874      0.001      0.000      0.115
 H42  C4 #6      H41    5    1    5    0     106.962     -1.874      0.003     -0.001      0.115
 H41  C4 #6      H43    5    1    5    0     107.903     -0.933      0.001      0.000      0.115
 H43  C4 #6      H41    5    1    5    0     107.903     -0.933      0.002     -0.001      0.115
 H42  C4 #6      H43    5    1    5    0     108.058     -0.778      0.003     -0.001      0.115
 H43  C4 #6      H42    5    1    5    0     108.058     -0.778      0.002      0.000      0.115
 C2   C5 #7      H51   20    1    5    0     113.220      2.220      0.028      0.051      0.327
 H51  C5 #7      C2     5    1   20    0     113.220      2.220     -0.005     -0.002      0.069
 C2   C5 #7      H52   20    1    5    0     110.910     -0.090      0.028     -0.002      0.327
 H52  C5 #7      C2     5    1   20    0     110.910     -0.090      0.001      0.000      0.069
 C2   C5 #7      H53   20    1    5    0     110.880     -0.120      0.028     -0.003      0.327
 H53  C5 #7      C2     5    1   20    0     110.880     -0.120      0.003      0.000      0.069
 H51  C5 #7      H52    5    1    5    0     107.034     -1.802     -0.005      0.002      0.115
 H52  C5 #7      H51    5    1    5    0     107.034     -1.802      0.001     -0.001      0.115
 H51  C5 #7      H53    5    1    5    0     107.563     -1.273     -0.005      0.002      0.115
 H53  C5 #7      H51    5    1    5    0     107.563     -1.273      0.003     -0.001      0.115
 H52  C5 #7      H53    5    1    5    0     106.940     -1.896      0.001     -0.001      0.115
 H53  C5 #7      H52    5    1    5    0     106.940     -1.896      0.003     -0.001      0.115
 C3   C6 #8      H61   20    1    5    0     112.077      1.077      0.022      0.020      0.327
 H61  C6 #8      C3     5    1   20    0     112.077      1.077      0.001      0.000      0.069
 C3   C6 #8      H62   20    1    5    0     110.476     -0.524      0.022     -0.010      0.327
 H62  C6 #8      C3     5    1   20    0     110.476     -0.524      0.002      0.000      0.069
 C3   C6 #8      H62G  20    1    5    0     110.477     -0.523      0.022     -0.010      0.327
 H62G C6 #8      C3     5    1   20    0     110.477     -0.523      0.002      0.000      0.069
 H61  C6 #8      H62    5    1    5    0     107.946     -0.890      0.001      0.000      0.115
 H62  C6 #8      H61    5    1    5    0     107.946     -0.890      0.002      0.000      0.115
 H61  C6 #8      H62G   5    1    5    0     107.946     -0.890      0.001      0.000      0.115
 H62G C6 #8      H61    5    1    5    0     107.946     -0.890      0.002      0.000      0.115
 H62  C6 #8      H62G   5    1    5    0     107.768     -1.068      0.002     -0.001      0.115
 H62G C6 #8      H62    5    1    5    0     107.768     -1.068      0.002     -0.001      0.115
 N7   C8 #9      H81    8    1    5    0     110.873      0.576      0.015      0.008      0.358
 H81  C8 #9      N7     5    1    8    0     110.873      0.576      0.002      0.000      0.027
 N7   C8 #9      H82    8    1    5    0     110.918      0.621      0.015      0.008      0.358
 H82  C8 #9      N7     5    1    8    0     110.918      0.621      0.000      0.000      0.027
 N7   C8 #9      H83    8    1    5    0     111.792      1.495      0.015      0.020      0.358
 H83  C8 #9      N7     5    1    8    0     111.792      1.495      0.002      0.000      0.027
 H81  C8 #9      H82    5    1    5    0     106.880     -1.956      0.002     -0.001      0.115
 H82  C8 #9      H81    5    1    5    0     106.880     -1.956      0.000      0.000      0.115
 H81  C8 #9      H83    5    1    5    0     108.684     -0.152      0.002      0.000      0.115
 H83  C8 #9      H81    5    1    5    0     108.684     -0.152      0.002      0.000      0.115
 H82  C8 #9      H83    5    1    5    0     107.502     -1.334      0.000      0.000      0.115
 H83  C8 #9      H82    5    1    5    0     107.502     -1.334      0.002     -0.001      0.115
 P1   C2G #22    C3    25   20   20    4      85.454      0.636      0.016      0.012      0.500
 C3   C2G #22    P1    20   20   25    4      85.454      0.636      0.059      0.028      0.300
 P1   C2G #22    C4G   25   20    1    0     116.035     -0.061      0.016     -0.001      0.500
 C4G  C2G #22    P1     1   20   25    0     116.035     -0.061      0.031     -0.001      0.300
 P1   C2G #22    C5G   25   20    1    0     116.800      0.704      0.016      0.014      0.500
 C5G  C2G #22    P1     1   20   25    0     116.800      0.704      0.028      0.015      0.300
 C3   C2G #22    C4G   20   20    1    0     111.830     -1.483      0.059     -0.001      0.004
 C4G  C2G #22    C3     1   20   20    0     111.830     -1.483      0.031     -0.021      0.179
 C3   C2G #22    C5G   20   20    1    0     117.071      3.758      0.059      0.002      0.004
 C5G  C2G #22    C3     1   20   20    0     117.071      3.758      0.028      0.047      0.179
 C4G  C2G #22    C5G    1   20    1    0     108.373     -4.758      0.031     -0.113      0.300
 C5G  C2G #22    C4G    1   20    1    0     108.373     -4.758      0.028     -0.100      0.300
 N7   C8G #23    H81G   8    1    5    0     110.874      0.577      0.015      0.008      0.358
 H81G C8G #23    N7     5    1    8    0     110.874      0.577      0.002      0.000      0.027
 N7   C8G #23    H82G   8    1    5    0     110.918      0.621      0.015      0.008      0.358
 H82G C8G #23    N7     5    1    8    0     110.918      0.621      0.000      0.000      0.027
 N7   C8G #23    H83G   8    1    5    0     111.793      1.496      0.015      0.020      0.358
 H83G C8G #23    N7     5    1    8    0     111.793      1.496      0.002      0.000      0.027
 H81G C8G #23    H82G   5    1    5    0     106.880     -1.956      0.002     -0.001      0.115
 H82G C8G #23    H81G   5    1    5    0     106.880     -1.956      0.000      0.000      0.115
 H81G C8G #23    H83G   5    1    5    0     108.683     -0.153      0.002      0.000      0.115
 H83G C8G #23    H81G   5    1    5    0     108.683     -0.153      0.002      0.000      0.115
 H82G C8G #23    H83G   5    1    5    0     107.501     -1.335      0.000      0.000      0.115
 H83G C8G #23    H82G   5    1    5    0     107.501     -1.335      0.002     -0.001      0.115
 C2G  C4G #25    H41G  20    1    5    0     112.333      1.333      0.031      0.034      0.327
 H41G C4G #25    C2G    5    1   20    0     112.333      1.333      0.001      0.000      0.069
 C2G  C4G #25    H42G  20    1    5    0     110.791     -0.209      0.031     -0.005      0.327
 H42G C4G #25    C2G    5    1   20    0     110.791     -0.209      0.003      0.000      0.069
 C2G  C4G #25    H43G  20    1    5    0     110.615     -0.385      0.031     -0.010      0.327
 H43G C4G #25    C2G    5    1   20    0     110.615     -0.385      0.002      0.000      0.069
 H41G C4G #25    H42G   5    1    5    0     106.962     -1.874      0.001      0.000      0.115
 H42G C4G #25    H41G   5    1    5    0     106.962     -1.874      0.003     -0.001      0.115
 H41G C4G #25    H43G   5    1    5    0     107.903     -0.933      0.001      0.000      0.115
 H43G C4G #25    H41G   5    1    5    0     107.903     -0.933      0.002     -0.001      0.115
 H42G C4G #25    H43G   5    1    5    0     108.054     -0.782      0.003     -0.001      0.115
 H43G C4G #25    H42G   5    1    5    0     108.054     -0.782      0.002      0.000      0.115
 C2G  C5G #26    H51G  20    1    5    0     113.224      2.224      0.028      0.051      0.327
 H51G C5G #26    C2G    5    1   20    0     113.224      2.224     -0.005     -0.002      0.069
 C2G  C5G #26    H52G  20    1    5    0     110.909     -0.091      0.028     -0.002      0.327
 H52G C5G #26    C2G    5    1   20    0     110.909     -0.091      0.001      0.000      0.069
 C2G  C5G #26    H53G  20    1    5    0     110.880     -0.120      0.028     -0.003      0.327
 H53G C5G #26    C2G    5    1   20    0     110.880     -0.120      0.003      0.000      0.069
 H51G C5G #26    H52G   5    1    5    0     107.032     -1.804     -0.005      0.002      0.115
 H52G C5G #26    H51G   5    1    5    0     107.032     -1.804      0.001     -0.001      0.115
 H51G C5G #26    H53G   5    1    5    0     107.564     -1.272     -0.005      0.002      0.115
 H53G C5G #26    H51G   5    1    5    0     107.564     -1.272      0.003     -0.001      0.115
 H52G C5G #26    H53G   5    1    5    0     106.936     -1.900      0.001     -0.001      0.115
 H53G C5G #26    H52G   5    1    5    0     106.936     -1.900      0.003     -0.001      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.5491


 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
 --------------------------------------------------------------------------------
 P1   N7   C8   C8G #23       25  8  1  1        43.332       0.000      0.000
 P1   N7   C8G  C8 #9         25  8  1  1       -43.332       0.000      0.000
 C8   N7   C8G  P1 #2          1  8  1 25        40.172       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
 ------------------------------------------------------------------------------------------------------
 S9   P1 #2      N7 #3      C8       72  25   8   1     0      64.919     0.005   0.000   0.000   0.316
 S9   P1 #2      N7 #3      C8G      72  25   8   1     0     -64.917     0.005   0.000   0.000   0.316
 S9   P1 #2      C2 #4      C3       72  25  20  20     0      92.565     0.142   0.000   0.000   0.251
 S9   P1 #2      C2 #4      C4       72  25  20   1     0     -19.541     0.191   0.000   0.000   0.251
 S9   P1 #2      C2 #4      C5       72  25  20   1     0    -149.315     0.130   0.000   0.000   0.251
 S9   P1 #2      C2G #22    C3       72  25  20  20     0     -92.566     0.142   0.000   0.000   0.251
 S9   P1 #2      C2G #22    C4G      72  25  20   1     0      19.540     0.191   0.000   0.000   0.251
 S9   P1 #2      C2G #22    C5G      72  25  20   1     0     149.315     0.130   0.000   0.000   0.251
 P1   N7 #3      C8 #9      H81      25   8   1   5     0     166.225     0.045   0.000  -0.300   0.500
 P1   N7 #3      C8 #9      H82      25   8   1   5     0      47.641    -0.113   0.000  -0.300   0.500
 P1   N7 #3      C8 #9      H83      25   8   1   5     0     -72.329    -0.222   0.000  -0.300   0.500
 P1   N7 #3      C8G #23    H81G     25   8   1   5     0    -166.226     0.045   0.000  -0.300   0.500
 P1   N7 #3      C8G #23    H82G     25   8   1   5     0     -47.641    -0.113   0.000  -0.300   0.500
 P1   N7 #3      C8G #23    H83G     25   8   1   5     0      72.328    -0.222   0.000  -0.300   0.500
 P1   C2 #4      C3 #5      C6       25  20  20   1     0     152.087     0.089   0.000   0.000   0.200
 P1   C2 #4      C3 #5      H31      25  20  20   5     0     -88.735     0.093   0.000   0.000   0.200
 P1   C2 #4      C3 #5      C2G      25  20  20  20     4      25.776     0.000   0.000   0.000   0.000
 P1   C2 #4      C4 #6      H41      25  20   1   5     0      52.051     0.015   0.000   0.000   0.350
 P1   C2 #4      C4 #6      H42      25  20   1   5     0     171.610     0.017   0.000   0.000   0.350
 P1   C2 #4      C4 #6      H43      25  20   1   5     0     -68.586     0.017   0.000   0.000   0.350
 P1   C2 #4      C5 #7      H51      25  20   1   5     0     -42.480     0.069   0.000   0.000   0.350
 P1   C2 #4      C5 #7      H52      25  20   1   5     0      77.861     0.071   0.000   0.000   0.350
 P1   C2 #4      C5 #7      H53      25  20   1   5     0    -163.482     0.061   0.000   0.000   0.350
 P1   C2G #22    C3 #5      C2       25  20  20  20     4     -25.776     0.000   0.000   0.000   0.000
 P1   C2G #22    C3 #5      C6       25  20  20   1     0    -152.084     0.089   0.000   0.000   0.200
 P1   C2G #22    C3 #5      H31      25  20  20   5     0      88.735     0.093   0.000   0.000   0.200
 P1   C2G #22    C4G #25    H41G     25  20   1   5     0     -52.051     0.015   0.000   0.000   0.350
 P1   C2G #22    C4G #25    H42G     25  20   1   5     0    -171.611     0.017   0.000   0.000   0.350
 P1   C2G #22    C4G #25    H43G     25  20   1   5     0      68.587     0.017   0.000   0.000   0.350
 P1   C2G #22    C5G #26    H51G     25  20   1   5     0      42.478     0.069   0.000   0.000   0.350
 P1   C2G #22    C5G #26    H52G     25  20   1   5     0     -77.863     0.071   0.000   0.000   0.350
 P1   C2G #22    C5G #26    H53G     25  20   1   5     0     163.484     0.061   0.000   0.000   0.350
 N7   P1 #2      C2 #4      C3        8  25  20  20     0    -131.652     0.228   0.000   0.000   0.251
 N7   P1 #2      C2 #4      C4        8  25  20   1     0     116.241     0.249   0.000   0.000   0.251
 N7   P1 #2      C2 #4      C5        8  25  20   1     0     -13.533     0.221   0.000   0.000   0.251
 N7   P1 #2      C2G #22    C3        8  25  20  20     0     131.654     0.228   0.000   0.000   0.251
 N7   P1 #2      C2G #22    C4G       8  25  20   1     0    -116.240     0.249   0.000   0.000   0.251
 N7   P1 #2      C2G #22    C5G       8  25  20   1     0      13.535     0.221   0.000   0.000   0.251
 C2   P1 #2      N7 #3      C8       20  25   8   1     0     -70.946     0.025   0.000   0.000   0.316
 C2   P1 #2      N7 #3      C8G      20  25   8   1     0     159.218     0.085   0.000   0.000   0.316
 C2   P1 #2      C2G #22    C3       20  25  20  20     4      21.890     0.177   0.000   0.000   0.251
 C2   P1 #2      C2G #22    C4G      20  25  20   1     0     133.996     0.219   0.000   0.000   0.251
 C2   P1 #2      C2G #22    C5G      20  25  20   1     0     -96.229     0.166   0.000   0.000   0.251
 C2   C3 #5      C6 #8      H61      20  20   1   5     0     -58.207     0.001   0.000   0.000   0.361
 C2   C3 #5      C6 #8      H62      20  20   1   5     0    -178.630     0.000   0.000   0.000   0.361
 C2   C3 #5      C6 #8      H62G     20  20   1   5     0      62.216     0.001   0.000   0.000   0.361
 C2   C3 #5      C2G #22    C4G      20  20  20   1     0    -142.038     0.067  -0.063  -0.064   0.140
 C2   C3 #5      C2G #22    C5G      20  20  20   1     0      92.084    -0.017  -0.063  -0.064   0.140
 C3   C2 #4      P1 #2      C2G      20  20  25  20     4     -21.890     0.177   0.000   0.000   0.251
 C3   C2 #4      C4 #6      H41      20  20   1   5     0     -43.726     0.062   0.000   0.000   0.361
 C3   C2 #4      C4 #6      H42      20  20   1   5     0      75.832     0.059   0.000   0.000   0.361
 C3   C2 #4      C4 #6      H43      20  20   1   5     0    -164.363     0.057   0.000   0.000   0.361
 C3   C2 #4      C5 #7      H51      20  20   1   5     0      56.637     0.003   0.000   0.000   0.361
 C3   C2 #4      C5 #7      H52      20  20   1   5     0     176.978     0.002   0.000   0.000   0.361
 C3   C2 #4      C5 #7      H53      20  20   1   5     0     -64.365     0.005   0.000   0.000   0.361
 C3   C2G #22    C4G #25    H41G     20  20   1   5     0      43.726     0.062   0.000   0.000   0.361
 C3   C2G #22    C4G #25    H42G     20  20   1   5     0     -75.834     0.059   0.000   0.000   0.361
 C3   C2G #22    C4G #25    H43G     20  20   1   5     0     164.364     0.057   0.000   0.000   0.361
 C3   C2G #22    C5G #26    H51G     20  20   1   5     0     -56.640     0.003   0.000   0.000   0.361
 C3   C2G #22    C5G #26    H52G     20  20   1   5     0    -176.980     0.002   0.000   0.000   0.361
 C3   C2G #22    C5G #26    H53G     20  20   1   5     0      64.367     0.005   0.000   0.000   0.361
 C4   C2 #4      P1 #2      C2G       1  20  25  20     0    -133.996     0.219   0.000   0.000   0.251
 C4   C2 #4      C3 #5      C6        1  20  20   1     0     -91.652     0.109   0.000   0.000   0.200
 C4   C2 #4      C3 #5      H31       1  20  20   5     0      27.526     0.276   0.067   0.081   0.347
 C4   C2 #4      C3 #5      C2G       1  20  20  20     0     142.038     0.067  -0.063  -0.064   0.140
 C4   C2 #4      C5 #7      H51       1  20   1   5     0    -175.788     0.004   0.000   0.000   0.350
 C4   C2 #4      C5 #7      H52       1  20   1   5     0     -55.448     0.005   0.000   0.000   0.350
 C4   C2 #4      C5 #7      H53       1  20   1   5     0      63.209     0.002   0.000   0.000   0.350
 C5   C2 #4      P1 #2      C2G       1  20  25  20     0      96.230     0.166   0.000   0.000   0.251
 C5   C2 #4      C3 #5      C6        1  20  20   1     0      34.226     0.078   0.000   0.000   0.200
 C5   C2 #4      C3 #5      H31       1  20  20   5     0     153.404     0.163   0.067   0.081   0.347
 C5   C2 #4      C3 #5      C2G       1  20  20  20     0     -92.084    -0.017  -0.063  -0.064   0.140
 C5   C2 #4      C4 #6      H41       1  20   1   5     0    -174.240     0.008   0.000   0.000   0.350
 C5   C2 #4      C4 #6      H42       1  20   1   5     0     -54.681     0.007   0.000   0.000   0.350
 C5   C2 #4      C4 #6      H43       1  20   1   5     0      65.124     0.006   0.000   0.000   0.350
 C6   C3 #5      C2G #22    C4G       1  20  20   1     0      91.654     0.109   0.000   0.000   0.200
 C6   C3 #5      C2G #22    C5G       1  20  20   1     0     -34.224     0.078   0.000   0.000   0.200
 C8   N7 #3      P1 #2      C2G       1   8  25  20     0    -159.220     0.085   0.000   0.000   0.316
 C8   N7 #3      C8G #23    H81G      1   8   1   5     0      59.981     0.006   0.393  -0.385   0.562
 C8   N7 #3      C8G #23    H82G      1   8   1   5     0     178.566     0.001   0.393  -0.385   0.562
 C8   N7 #3      C8G #23    H83G      1   8   1   5     0     -61.465    -0.006   0.393  -0.385   0.562
 H31  C3 #5      C6 #8      H61       5  20   1   5     0     180.000     0.000   0.000   0.000   0.344
 H31  C3 #5      C6 #8      H62       5  20   1   5     0      59.577     0.000   0.000   0.000   0.344
 H31  C3 #5      C6 #8      H62G      5  20   1   5     0     -59.577     0.000   0.000   0.000   0.344
 H31  C3 #5      C2G #22    C4G       5  20  20   1     0     -27.527     0.276   0.067   0.081   0.347
 H31  C3 #5      C2G #22    C5G       5  20  20   1     0    -153.404     0.163   0.067   0.081   0.347
 H61  C6 #8      C3 #5      C2G       5   1  20  20     0      58.205     0.001   0.000   0.000   0.361
 H62  C6 #8      C3 #5      C2G       5   1  20  20     0     -62.218     0.001   0.000   0.000   0.361
 H81  C8 #9      N7 #3      C8G       5   1   8   1     0     -59.982     0.006   0.393  -0.385   0.562
 H82  C8 #9      N7 #3      C8G       5   1   8   1     0    -178.566     0.001   0.393  -0.385   0.562
 H83  C8 #9      N7 #3      C8G       5   1   8   1     0      61.464    -0.006   0.393  -0.385   0.562
 C2G  P1 #2      N7 #3      C8G      20  25   8   1     0      70.944     0.025   0.000   0.000   0.316
 C2G  C3 #5      C6 #8      H62G     20  20   1   5     0     178.628     0.000   0.000   0.000   0.361
 C4G  C2G #22    C5G #26    H51G      1  20   1   5     0     175.787     0.004   0.000   0.000   0.350
 C4G  C2G #22    C5G #26    H52G      1  20   1   5     0      55.446     0.005   0.000   0.000   0.350
 C4G  C2G #22    C5G #26    H53G      1  20   1   5     0     -63.207     0.002   0.000   0.000   0.350
 C5G  C2G #22    C4G #25    H41G      1  20   1   5     0     174.240     0.008   0.000   0.000   0.350
 C5G  C2G #22    C4G #25    H42G      1  20   1   5     0      54.680     0.007   0.000   0.000   0.350
 C5G  C2G #22    C4G #25    H43G      1  20   1   5     0     -65.122     0.006   0.000   0.000   0.350

   TOTAL TORSION STRAIN ENERGY =     5.7595


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

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    -9.304    17.155    56.735   -39.580   -27.056     0.596

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C3 #5      S9 #1       3.542    0.604    1.549   -0.945    0.000  4.393  0.117 
 C3 #5      N7 #3       3.698   -0.049    0.178   -0.227    0.000  3.984  0.070 
 C4 #6      S9 #1       3.450    0.942    2.062   -1.121    0.000  4.393  0.117 
 C4 #6      N7 #3       4.013   -0.069    0.064   -0.133    0.000  3.984  0.070 
 C5 #7      S9 #1       4.550   -0.111    0.074   -0.186    0.000  4.393  0.117 
 C5 #7      N7 #3       3.187    0.416    1.010   -0.594    0.000  3.984  0.070 
 C6 #8      S9 #1       5.064   -0.074    0.018   -0.092    0.000  4.393  0.117 
 C6 #8      P1 #2       3.775   -0.130    0.164   -0.294    0.000  3.842  0.131 
 C6 #8      C4 #6       3.481    0.010    0.313   -0.303    0.000  3.938  0.068 
 C6 #8      C5 #7       3.083    0.573    1.237   -0.663    0.000  3.938  0.068 
 C8 #9      S9 #1       3.606    0.427    1.269   -0.842  -12.456  4.393  0.117 
 C8 #9      C2 #4       3.507   -0.002    0.286   -0.288   -0.586  3.938  0.068 
 C8 #9      C4 #6       4.190   -0.060    0.030   -0.090    0.000  3.938  0.068 
 C8 #9      C5 #7       3.531   -0.012    0.263   -0.276    0.000  3.938  0.068 
 H31 #10    S9 #1       3.326    0.246    0.576   -0.331    0.000  4.182  0.037 
 H31 #10    P1 #2       2.772    0.331    0.832   -0.500    0.000  3.449  0.061 
 H31 #10    C4 #6       2.622    0.629    1.064   -0.435    0.000  3.599  0.028 
 H31 #10    C5 #7       3.538   -0.028    0.035   -0.063    0.000  3.599  0.028 
 H41 #11    S9 #1       3.040    0.861    1.449   -0.588    0.000  4.182  0.037 
 H41 #11    P1 #2       3.061    0.003    0.267   -0.264    0.000  3.449  0.061 
 H41 #11    C3 #5       2.737    0.363    0.694   -0.331    0.000  3.599  0.028 
 H41 #11    C5 #7       3.462   -0.026    0.046   -0.072    0.000  3.599  0.028 
 H41 #11    C6 #8       3.762   -0.026    0.016   -0.042    0.000  3.599  0.028 
 H41 #11    H31 #10     2.327    0.181    0.391   -0.210    0.000  2.970  0.022 
 H42 #12    S9 #1       4.506   -0.032    0.014   -0.046    0.000  4.182  0.037 
 H42 #12    P1 #2       3.833   -0.045    0.015   -0.061    0.000  3.449  0.061 
 H42 #12    C3 #5       2.965    0.095    0.293   -0.198    0.000  3.599  0.028 
 H42 #12    C5 #7       2.690    0.458    0.827   -0.370    0.000  3.599  0.028 
 H42 #12    C6 #8       3.383   -0.023    0.061   -0.084    0.000  3.599  0.028 
 H42 #12    H31 #10     3.007   -0.021    0.018   -0.040    0.000  2.970  0.022 
 H43 #13    S9 #1       3.579    0.047    0.253   -0.206    0.000  4.182  0.037 
 H43 #13    P1 #2       3.171   -0.036    0.174   -0.210    0.000  3.449  0.061 
 H43 #13    N7 #3       3.963   -0.023    0.010   -0.033    0.000  3.667  0.028 
 H43 #13    C3 #5       3.524   -0.028    0.037   -0.064    0.000  3.599  0.028 
 H43 #13    C5 #7       2.773    0.302    0.606   -0.304    0.000  3.599  0.028 
 H43 #13    C8 #9       3.749   -0.026    0.017   -0.043    0.000  3.599  0.028 
 H51 #14    P1 #2       3.020    0.025    0.313   -0.288    0.000  3.449  0.061 
 H51 #14    N7 #3       2.948    0.152    0.381   -0.229    0.000  3.667  0.028 
 H51 #14    C3 #5       2.938    0.115    0.325   -0.210    0.000  3.599  0.028 
 H51 #14    C4 #6       3.465   -0.027    0.045   -0.072    0.000  3.599  0.028 
 H51 #14    C6 #8       3.243   -0.008    0.103   -0.111    0.000  3.599  0.028 
 H51 #14    C8 #9       3.515   -0.028    0.038   -0.065    0.000  3.599  0.028 
 H52 #15    P1 #2       3.268   -0.053    0.120   -0.172    0.000  3.449  0.061 
 H52 #15    N7 #3       3.225    0.008    0.136   -0.128    0.000  3.667  0.028 
 H52 #15    C3 #5       3.593   -0.028    0.029   -0.057    0.000  3.599  0.028 
 H52 #15    C4 #6       2.696    0.444    0.808   -0.364    0.000  3.599  0.028 
 H52 #15    C8 #9       3.090    0.031    0.183   -0.152    0.000  3.599  0.028 
 H52 #15    H42 #12     2.956   -0.022    0.023   -0.044    0.000  2.970  0.022 
 H52 #15    H43 #13     2.529    0.032    0.154   -0.123    0.000  2.970  0.022 
 H53 #16    P1 #2       3.826   -0.046    0.016   -0.061    0.000  3.449  0.061 
 H53 #16    C3 #5       2.963    0.097    0.296   -0.199    0.000  3.599  0.028 
 H53 #16    C4 #6       2.760    0.323    0.637   -0.314    0.000  3.599  0.028 
 H53 #16    C6 #8       2.875    0.171    0.411   -0.241    0.000  3.599  0.028 
 H53 #16    H42 #12     2.506    0.041    0.172   -0.130    0.000  2.970  0.022 
 H61 #17    C2 #4       2.930    0.122    0.335   -0.214    0.000  3.599  0.028 
 H61 #17    C5 #7       2.819    0.236    0.510   -0.274    0.000  3.599  0.028 
 H61 #17    H31 #10     3.042   -0.021    0.016   -0.037    0.000  2.970  0.022 
 H61 #17    H51 #14     2.694   -0.009    0.073   -0.081    0.000  2.970  0.022 
 H61 #17    H53 #16     2.536    0.029    0.150   -0.121    0.000  2.970  0.022 
 H62 #18    C2 #4       3.586   -0.028    0.029   -0.057    0.000  3.599  0.028 
 H62 #18    H31 #10     2.425    0.088    0.249   -0.161    0.000  2.970  0.022 
 H81 #19    P1 #2       3.611   -0.056    0.033   -0.090    0.000  3.449  0.061 
 H82 #20    S9 #1       3.815   -0.018    0.118   -0.136    0.000  4.182  0.037 
 H82 #20    P1 #2       2.830    0.224    0.662   -0.438    0.000  3.449  0.061 
 H82 #20    C2 #4       3.061    0.043    0.204   -0.161    0.000  3.599  0.028 
 H82 #20    C4 #6       3.498   -0.027    0.040   -0.068    0.000  3.599  0.028 
 H82 #20    C5 #7       2.922    0.128    0.345   -0.217    0.000  3.599  0.028 
 H82 #20    H43 #13     2.916   -0.021    0.027   -0.049    0.000  2.970  0.022 
 H82 #20    H52 #15     2.254    0.286    0.544   -0.257    0.000  2.970  0.022 
 H83 #21    S9 #1       3.328    0.243    0.572   -0.329    0.000  4.182  0.037 
 H83 #21    P1 #2       3.036    0.016    0.294   -0.278    0.000  3.449  0.061 
 C2G #22    C4 #6       3.702   -0.055    0.148   -0.203    0.000  3.938  0.068 
 C2G #22    C5 #7       3.284    0.176    0.618   -0.442    0.000  3.938  0.068 
 C2G #22    C8 #9       4.242   -0.057    0.026   -0.083   -0.486  3.938  0.068 
 C2G #22    H41 #11     3.815   -0.025    0.013   -0.038    0.000  3.599  0.028 
 C2G #22    H51 #14     3.109    0.024    0.170   -0.145    0.000  3.599  0.028 
 C2G #22    H61 #17     2.930    0.122    0.335   -0.214    0.000  3.599  0.028 
 C2G #22    H62 #18     2.935    0.117    0.328   -0.211    0.000  3.599  0.028 
 C8G #23    S9 #1       3.606    0.427    1.269   -0.842  -12.456  4.393  0.117 
 C8G #23    C2 #4       4.242   -0.057    0.026   -0.083   -0.486  3.938  0.068 
 C8G #23    H81 #19     2.627    0.615    1.045   -0.430    0.000  3.599  0.028 
 C8G #23    H82 #20     3.342   -0.020    0.071   -0.091    0.000  3.599  0.028 
 C8G #23    H83 #21     2.653    0.546    0.950   -0.404    0.000  3.599  0.028 
 C8G #23    C2G #22     3.507   -0.002    0.286   -0.288   -0.586  3.938  0.068 
 H62G #24   C2 #4       2.935    0.117    0.328   -0.211    0.000  3.599  0.028 
 H62G #24   C4 #6       3.296   -0.015    0.085   -0.100    0.000  3.599  0.028 
 H62G #24   C5 #7       3.295   -0.015    0.085   -0.100    0.000  3.599  0.028 
 H62G #24   H31 #10     2.425    0.088    0.249   -0.161    0.000  2.970  0.022 
 H62G #24   H42 #12     2.875   -0.021    0.033   -0.053    0.000  2.970  0.022 
 H62G #24   H53 #16     2.796   -0.018    0.046   -0.064    0.000  2.970  0.022 
 H62G #24   C2G #22     3.586   -0.028    0.029   -0.057    0.000  3.599  0.028 
 C4G #25    S9 #1       3.450    0.942    2.062   -1.121    0.000  4.393  0.117 
 C4G #25    N7 #3       4.013   -0.069    0.064   -0.133    0.000  3.984  0.070 
 C4G #25    C2 #4       3.702   -0.055    0.148   -0.203    0.000  3.938  0.068 
 C4G #25    C6 #8       3.481    0.010    0.313   -0.303    0.000  3.938  0.068 
 C4G #25    H31 #10     2.622    0.629    1.065   -0.435    0.000  3.599  0.028 
 C4G #25    H62 #18     3.296   -0.015    0.085   -0.100    0.000  3.599  0.028 
 C4G #25    C8G #23     4.190   -0.060    0.030   -0.090    0.000  3.938  0.068 
 C5G #26    S9 #1       4.550   -0.111    0.074   -0.186    0.000  4.393  0.117 
 C5G #26    N7 #3       3.187    0.416    1.010   -0.594    0.000  3.984  0.070 
 C5G #26    C2 #4       3.284    0.176    0.618   -0.442    0.000  3.938  0.068 
 C5G #26    C5 #7       3.518   -0.007    0.276   -0.283    0.000  3.938  0.068 
 C5G #26    C6 #8       3.083    0.573    1.237   -0.663    0.000  3.938  0.068 
 C5G #26    H31 #10     3.538   -0.028    0.035   -0.063    0.000  3.599  0.028 
 C5G #26    H51 #14     2.874    0.172    0.414   -0.242    0.000  3.599  0.028 
 C5G #26    H61 #17     2.819    0.236    0.510   -0.274    0.000  3.599  0.028 
 C5G #26    H62 #18     3.295   -0.015    0.085   -0.100    0.000  3.599  0.028 
 C5G #26    C8G #23     3.531   -0.012    0.263   -0.276    0.000  3.938  0.068 
 H81G #27   P1 #2       3.611   -0.056    0.033   -0.090    0.000  3.449  0.061 
 H81G #27   C8 #9       2.627    0.615    1.045   -0.430    0.000  3.599  0.028 
 H81G #27   H81 #19     2.403    0.105    0.275   -0.171    0.000  2.970  0.022 
 H81G #27   H83 #21     3.013   -0.021    0.018   -0.039    0.000  2.970  0.022 
 H82G #28   S9 #1       3.815   -0.018    0.118   -0.136    0.000  4.182  0.037 
 H82G #28   P1 #2       2.830    0.224    0.662   -0.438    0.000  3.449  0.061 
 H82G #28   C8 #9       3.342   -0.020    0.071   -0.091    0.000  3.599  0.028 
 H82G #28   C2G #22     3.061    0.043    0.204   -0.161    0.000  3.599  0.028 
 H82G #28   C4G #25     3.498   -0.027    0.040   -0.068    0.000  3.599  0.028 
 H82G #28   C5G #26     2.922    0.128    0.345   -0.217    0.000  3.599  0.028 
 H83G #29   S9 #1       3.328    0.243    0.572   -0.329    0.000  4.182  0.037 
 H83G #29   P1 #2       3.036    0.016    0.293   -0.278    0.000  3.449  0.061 
 H83G #29   C8 #9       2.653    0.546    0.950   -0.404    0.000  3.599  0.028 
 H83G #29   H81 #19     3.013   -0.021    0.018   -0.039    0.000  2.970  0.022 
 H83G #29   H83 #21     2.460    0.065    0.212   -0.147    0.000  2.970  0.022 
 H41G #30   S9 #1       3.040    0.861    1.449   -0.588    0.000  4.182  0.037 
 H41G #30   P1 #2       3.061    0.003    0.267   -0.264    0.000  3.449  0.061 
 H41G #30   C2 #4       3.815   -0.025    0.013   -0.038    0.000  3.599  0.028 
 H41G #30   C3 #5       2.737    0.363    0.694   -0.331    0.000  3.599  0.028 
 H41G #30   C6 #8       3.762   -0.026    0.016   -0.042    0.000  3.599  0.028 
 H41G #30   H31 #10     2.327    0.181    0.391   -0.210    0.000  2.970  0.022 
 H41G #30   C5G #26     3.462   -0.026    0.046   -0.072    0.000  3.599  0.028 
 H42G #31   S9 #1       4.506   -0.032    0.014   -0.046    0.000  4.182  0.037 
 H42G #31   P1 #2       3.833   -0.045    0.015   -0.061    0.000  3.449  0.061 
 H42G #31   C3 #5       2.965    0.095    0.293   -0.198    0.000  3.599  0.028 
 H42G #31   C6 #8       3.383   -0.023    0.061   -0.084    0.000  3.599  0.028 
 H42G #31   H31 #10     3.007   -0.021    0.018   -0.040    0.000  2.970  0.022 
 H42G #31   H62 #18     2.875   -0.021    0.033   -0.053    0.000  2.970  0.022 
 H42G #31   C5G #26     2.690    0.458    0.827   -0.370    0.000  3.599  0.028 
 H43G #32   S9 #1       3.579    0.047    0.253   -0.206    0.000  4.182  0.037 
 H43G #32   P1 #2       3.171   -0.036    0.174   -0.210    0.000  3.449  0.061 
 H43G #32   N7 #3       3.963   -0.023    0.010   -0.033    0.000  3.667  0.028 
 H43G #32   C3 #5       3.524   -0.028    0.037   -0.064    0.000  3.599  0.028 
 H43G #32   C8G #23     3.749   -0.026    0.017   -0.043    0.000  3.599  0.028 
 H43G #32   C5G #26     2.773    0.302    0.606   -0.304    0.000  3.599  0.028 
 H43G #32   H82G #28    2.916   -0.021    0.027   -0.049    0.000  2.970  0.022 
 H51G #33   P1 #2       3.020    0.025    0.313   -0.288    0.000  3.449  0.061 
 H51G #33   N7 #3       2.948    0.152    0.381   -0.229    0.000  3.667  0.028 
 H51G #33   C2 #4       3.109    0.024    0.170   -0.145    0.000  3.599  0.028 
 H51G #33   C3 #5       2.938    0.115    0.325   -0.210    0.000  3.599  0.028 
 H51G #33   C5 #7       2.874    0.172    0.414   -0.242    0.000  3.599  0.028 
 H51G #33   C6 #8       3.243   -0.008    0.103   -0.111    0.000  3.599  0.028 
 H51G #33   H51 #14     2.011    1.080    1.614   -0.534    0.000  2.970  0.022 
 H51G #33   H61 #17     2.694   -0.009    0.073   -0.081    0.000  2.970  0.022 
 H51G #33   C8G #23     3.515   -0.028    0.038   -0.065    0.000  3.599  0.028 
 H51G #33   C4G #25     3.465   -0.027    0.045   -0.072    0.000  3.599  0.028 
 H52G #34   P1 #2       3.268   -0.053    0.120   -0.172    0.000  3.449  0.061 
 H52G #34   N7 #3       3.225    0.008    0.136   -0.128    0.000  3.667  0.028 
 H52G #34   C3 #5       3.592   -0.028    0.029   -0.057    0.000  3.599  0.028 
 H52G #34   C8G #23     3.089    0.031    0.183   -0.152    0.000  3.599  0.028 
 H52G #34   C4G #25     2.696    0.444    0.808   -0.364    0.000  3.599  0.028 
 H52G #34   H82G #28    2.254    0.286    0.544   -0.257    0.000  2.970  0.022 
 H52G #34   H42G #31    2.956   -0.022    0.023   -0.044    0.000  2.970  0.022 
 H52G #34   H43G #32    2.529    0.032    0.154   -0.123    0.000  2.970  0.022 
 H53G #35   P1 #2       3.826   -0.046    0.016   -0.061    0.000  3.449  0.061 
 H53G #35   C3 #5       2.963    0.097    0.296   -0.199    0.000  3.599  0.028 
 H53G #35   C6 #8       2.876    0.171    0.411   -0.241    0.000  3.599  0.028 
 H53G #35   H61 #17     2.536    0.029    0.150   -0.121    0.000  2.970  0.022 
 H53G #35   H62 #18     2.796   -0.018    0.046   -0.064    0.000  2.970  0.022 
 H53G #35   C4G #25     2.760    0.323    0.637   -0.314    0.000  3.599  0.028 
 H53G #35   H42G #31    2.506    0.041    0.172   -0.130    0.000  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


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

 New Subject Molecule:
                                                                       9832115521

 
 
 New Structure Name/Conformational Index: DADDAN

 RING  1 HAS   3 SUBRINGS
      PI PAIR ON SP2-N           5
 SUBRING  1 has  4 PI electrons
      PI PAIR ON SP2-N           5
 SUBRING  3 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>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 O10 #1        6    O11 #2        7    O14 #3        7    O15 #4        6
 N4 #5         8    C1 #6         2    C2 #7         2    C3 #8         1
 C5 #9         1    C6 #10        1    C7 #11        1    C8 #12        1
 C9 #13        1    C11 #14       3    C12 #15       1    C13 #16       1
 C14 #17       3    H2 #18        5    H7 #19        5    H8 #20        5
 H31 #21       5    H32 #22       5    H51 #23       5    H52 #24       5
 H61 #25       5    H62 #26       5    H91 #27       5    H92 #28       5
 H121 #29      5    H122 #30      5    H131 #31      5    H132 #32      5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 O10 #1      OC=O   O11 #2      O=CO   O14 #3      O=CO   O15 #4      OC=O
 N4 #5       NR     C1 #6       C=C    C2 #7       C=C    C3 #8       CR  
 C5 #9       CR     C6 #10      CR     C7 #11      CR     C8 #12      CR  
 C9 #13      CR     C11 #14     COO    C12 #15     CR     C13 #16     CR  
 C14 #17     COO    H2 #18      HC     H7 #19      HC     H8 #20      HC  
 H31 #21     HC     H32 #22     HC     H51 #23     HC     H52 #24     HC  
 H61 #25     HC     H62 #26     HC     H91 #27     HC     H92 #28     HC  
 H121 #29    HC     H122 #30    HC     H131 #31    HC     H132 #32    HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 O10 #1    -0.430    O11 #2    -0.570    O14 #3    -0.570    O15 #4    -0.430
 N4 #5     -0.810    C1 #6     -0.276    C2 #7     -0.288    C3 #8      0.408
 C5 #9      0.270    C6 #10     0.000    C7 #11     0.280    C8 #12     0.408
 C9 #13     0.418    C11 #14    0.659    C12 #15    0.061    C13 #16    0.061
 C14 #17    0.659    H2 #18     0.150    H7 #19     0.000    H8 #20     0.000
 H31 #21    0.000    H32 #22    0.000    H51 #23    0.000    H52 #24    0.000
 H61 #25    0.000    H62 #26    0.000    H91 #27    0.000    H92 #28    0.000
 H121 #29   0.000    H122 #30   0.000    H131 #31   0.000    H132 #32   0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 O10 #1     0.000    O11 #2     0.000    O14 #3     0.000    O15 #4     0.000
 N4 #5      0.000    C1 #6      0.000    C2 #7      0.000    C3 #8      0.000
 C5 #9      0.000    C6 #10     0.000    C7 #11     0.000    C8 #12     0.000
 C9 #13     0.000    C11 #14    0.000    C12 #15    0.000    C13 #16    0.000
 C14 #17    0.000    H2 #18     0.000    H7 #19     0.000    H8 #20     0.000
 H31 #21    0.000    H32 #22    0.000    H51 #23    0.000    H52 #24    0.000
 H61 #25    0.000    H62 #26    0.000    H91 #27    0.000    H92 #28    0.000
 H121 #29   0.000    H122 #30   0.000    H131 #31   0.000    H132 #32   0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)    -14.11976
 
 Bond Stretching          2.21981
 Angle Bending           15.67251
 Out-of-Plane Bending     0.25603
 Stretch-Bend            -0.35561
 Bond Torsion
     Rotatable Bonds      0.00000
     Ring Bonds          -1.43152
     Total Torsion       -1.43152
 Nonbonded
     vdW Repulsion       54.44776
     vdW Attraction     -35.47554
     Net vdW             18.97222
 Electrostatic          -49.45321
 
     RMS gradient =  1.93E-02 Kcal/A
 OPTIMOL>  # anal
 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
 ----------------------------------------------------------------------------------------
 O10 #1     C9 #13         6    1     0      1.431    1.418    0.013     0.056     5.047
 O10 #1     C11 #14        6    3     0      1.361    1.355    0.006     0.016     5.801
 O11 #2     C11 #14        7    3     0      1.222    1.222    0.000     0.000    12.950
 O14 #3     C14 #17        7    3     0      1.222    1.222    0.000     0.000    12.950
 O15 #4     C7 #11         6    1     0      1.441    1.418    0.023     0.180     5.047
 O15 #4     C14 #17        6    3     0      1.357    1.355    0.002     0.002     5.801
 N4 #5      C3 #8          8    1     0      1.475    1.451    0.024     0.199     5.084
 N4 #5      C5 #9          8    1     0      1.469    1.451    0.018     0.110     5.084
 N4 #5      C8 #12         8    1     0      1.499    1.451    0.048     0.765     5.084
 C1 #6      C2 #7          2    2     0      1.338    1.333    0.005     0.016     9.505
 C1 #6      C8 #12         2    1     0      1.498    1.482    0.016     0.078     4.539
 C1 #6      C9 #13         2    1     0      1.493    1.482    0.011     0.040     4.539
 C2 #7      C3 #8          2    1     0      1.489    1.482    0.007     0.016     4.539
 C2 #7      H2 #18         2    5     0      1.081    1.083   -0.002     0.002     5.170
 C3 #8      H31 #21        1    5     0      1.096    1.093    0.003     0.002     4.766
 C3 #8      H32 #22        1    5     0      1.095    1.093    0.002     0.002     4.766
 C5 #9      C6 #10         1    1     0      1.520    1.508    0.012     0.042     4.258
 C5 #9      H51 #23        1    5     0      1.094    1.093    0.001     0.000     4.766
 C5 #9      H52 #24        1    5     0      1.098    1.093    0.005     0.008     4.766
 C6 #10     C7 #11         1    1     0      1.519    1.508    0.011     0.038     4.258
 C6 #10     H61 #25        1    5     0      1.096    1.093    0.003     0.004     4.766
 C6 #10     H62 #26        1    5     0      1.094    1.093    0.001     0.000     4.766
 C7 #11     C8 #12         1    1     0      1.546    1.508    0.038     0.411     4.258
 C7 #11     H7 #19         1    5     0      1.096    1.093    0.003     0.003     4.766
 C8 #12     H8 #20         1    5     0      1.098    1.093    0.005     0.007     4.766
 C9 #13     H91 #27        1    5     0      1.097    1.093    0.004     0.005     4.766
 C9 #13     H92 #28        1    5     0      1.096    1.093    0.003     0.002     4.766
 C11 #14    C12 #15        3    1     0      1.510    1.492    0.018     0.091     4.190
 C12 #15    C13 #16        1    1     0      1.521    1.508    0.013     0.050     4.258
 C12 #15    H121 #29       1    5     0      1.096    1.093    0.003     0.003     4.766
 C12 #15    H122 #30       1    5     0      1.096    1.093    0.003     0.004     4.766
 C13 #16    C14 #17        1    3     0      1.507    1.492    0.015     0.063     4.190
 C13 #16    H131 #31       1    5     0      1.096    1.093    0.003     0.003     4.766
 C13 #16    H132 #32       1    5     0      1.095    1.093    0.002     0.002     4.766

      TOTAL BOND STRAIN ENERGY =     2.2198


 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
 -------------------------------------------------------------------------------------------------
 C9   O10 #1     C11    1    6    3    0     116.066    108.055      8.011      1.226      0.923
 C7   O15 #4     C14    1    6    3    0     116.302    108.055      8.247      1.297      0.923
 C3   N4 #5      C5     1    8    1    0     112.579    107.018      5.561      0.710      1.090
 C3   N4 #5      C8     1    8    1    0     107.230    107.018      0.212      0.001      1.090
 C5   N4 #5      C8     1    8    1    0     107.019    107.018      0.001      0.000      1.090
 C2   C1 #6      C8     2    2    1    0     109.930    122.141    -12.211      2.384      0.672
 C2   C1 #6      C9     2    2    1    0     126.651    122.141      4.510      0.290      0.672
 C8   C1 #6      C9     1    2    1    0     123.315    118.043      5.272      0.441      0.752
 C1   C2 #7      C3     2    2    1    0     111.498    122.141    -10.643      1.793      0.672
 C1   C2 #7      H2     2    2    5    0     125.282    121.004      4.278      0.208      0.535
 C3   C2 #7      H2     1    2    5    0     123.203    120.108      3.095      0.092      0.446
 N4   C3 #8      C2     8    1    2    0     105.767    111.553     -5.786      0.675      0.884
 N4   C3 #8      H31    8    1    5    0     113.636    110.297      3.339      0.156      0.653
 N4   C3 #8      H32    8    1    5    0     109.191    110.297     -1.106      0.018      0.653
 C2   C3 #8      H31    2    1    5    0     110.436    110.292      0.144      0.000      0.632
 C2   C3 #8      H32    2    1    5    0     109.851    110.292     -0.441      0.003      0.632
 H31  C3 #8      H32    5    1    5    0     107.928    108.836     -0.908      0.009      0.516
 N4   C5 #9      C6     8    1    1    0     104.095    108.290     -4.195      0.309      0.777
 N4   C5 #9      H51    8    1    5    0     111.139    110.297      0.842      0.010      0.653
 N4   C5 #9      H52    8    1    5    0     112.537    110.297      2.240      0.071      0.653
 C6   C5 #9      H51    1    1    5    0     111.717    110.549      1.168      0.019      0.636
 C6   C5 #9      H52    1    1    5    0     109.090    110.549     -1.459      0.030      0.636
 H51  C5 #9      H52    5    1    5    0     108.256    108.836     -0.580      0.004      0.516
 C5   C6 #10     C7     1    1    1    0     102.025    109.608     -7.583      1.130      0.851
 C5   C6 #10     H61    1    1    5    0     110.409    110.549     -0.140      0.000      0.636
 C5   C6 #10     H62    1    1    5    0     111.452    110.549      0.903      0.011      0.636
 C7   C6 #10     H61    1    1    5    0     110.618    110.549      0.069      0.000      0.636
 C7   C6 #10     H62    1    1    5    0     113.049    110.549      2.500      0.086      0.636
 H61  C6 #10     H62    5    1    5    0     109.143    108.836      0.307      0.001      0.516
 O15  C7 #11     C6     6    1    1    0     108.437    108.133      0.304      0.002      0.992
 O15  C7 #11     C8     6    1    1    0     110.768    108.133      2.635      0.148      0.992
 O15  C7 #11     H7     6    1    5    0     111.873    108.577      3.296      0.182      0.781
 C6   C7 #11     C8     1    1    1    0     102.888    109.608     -6.720      0.882      0.851
 C6   C7 #11     H7     1    1    5    0     111.965    110.549      1.416      0.028      0.636
 C8   C7 #11     H7     1    1    5    0     110.550    110.549      0.001      0.000      0.636
 N4   C8 #12     C1     8    1    2    0     105.570    111.553     -5.983      0.723      0.884
 N4   C8 #12     C7     8    1    1    0     106.055    108.290     -2.235      0.086      0.777
 N4   C8 #12     H8     8    1    5    0     106.475    110.297     -3.822      0.215      0.653
 C1   C8 #12     C7     2    1    1    0     119.248    109.445      9.803      1.444      0.736
 C1   C8 #12     H8     2    1    5    0     109.641    110.292     -0.651      0.006      0.632
 C7   C8 #12     H8     1    1    5    0     109.045    110.549     -1.504      0.032      0.636
 O10  C9 #13     C1     6    1    2    0     110.633    108.699      1.934      0.087      1.074
 O10  C9 #13     H91    6    1    5    0     111.249    108.577      2.672      0.120      0.781
 O10  C9 #13     H92    6    1    5    0     107.070    108.577     -1.507      0.039      0.781
 C1   C9 #13     H91    2    1    5    0     112.171    110.292      1.879      0.048      0.632
 C1   C9 #13     H92    2    1    5    0     109.145    110.292     -1.147      0.018      0.632
 H91  C9 #13     H92    5    1    5    0     106.332    108.836     -2.504      0.072      0.516
 O10  C11 #14    O11    6    3    7    0     126.134    124.425      1.709      0.073      1.155
 O10  C11 #14    C12    6    3    1    0     109.846    109.716      0.130      0.000      1.043
 O11  C11 #14    C12    7    3    1    0     123.960    124.410     -0.450      0.004      0.938
 C11  C12 #15    C13    3    1    1    0     110.640    107.517      3.123      0.162      0.777
 C11  C12 #15    H121   3    1    5    0     107.829    108.385     -0.556      0.004      0.650
 C11  C12 #15    H122   3    1    5    0     109.189    108.385      0.804      0.009      0.650
 C13  C12 #15    H121   1    1    5    0     110.344    110.549     -0.205      0.001      0.636
 C13  C12 #15    H122   1    1    5    0     112.004    110.549      1.455      0.029      0.636
 H121 C12 #15    H122   5    1    5    0     106.672    108.836     -2.164      0.054      0.516
 C12  C13 #16    C14    1    1    3    0     109.692    107.517      2.175      0.079      0.777
 C12  C13 #16    H131   1    1    5    0     111.940    110.549      1.391      0.027      0.636
 C12  C13 #16    H132   1    1    5    0     110.693    110.549      0.144      0.000      0.636
 C14  C13 #16    H131   3    1    5    0     109.548    108.385      1.163      0.019      0.650
 C14  C13 #16    H132   3    1    5    0     107.975    108.385     -0.410      0.002      0.650
 H131 C13 #16    H132   5    1    5    0     106.879    108.836     -1.957      0.044      0.516
 O14  C14 #17    O15    7    3    6    0     125.935    124.425      1.510      0.057      1.155
 O14  C14 #17    C13    7    3    1    0     124.299    124.410     -0.111      0.000      0.938
 O15  C14 #17    C13    6    3    1    0     109.572    109.716     -0.144      0.000      1.043

     TOTAL ANGLE STRAIN ENERGY =    15.6725


 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
 -------------------------------------------------------------------------------------------------
 C9   O10 #1     C11    1    6    3    0     116.066      8.011      0.013     -0.039     -0.153
 C11  O10 #1     C9     3    6    1    0     116.066      8.011      0.006      0.032      0.252
 C7   O15 #4     C14    1    6    3    0     116.302      8.247      0.023     -0.072     -0.153
 C14  O15 #4     C7     3    6    1    0     116.302      8.247      0.002      0.013      0.252
 C3   N4 #5      C5     1    8    1    0     112.579      5.561      0.024      0.104      0.312
 C5   N4 #5      C3     1    8    1    0     112.579      5.561      0.018      0.077      0.312
 C3   N4 #5      C8     1    8    1    0     107.230      0.212      0.024      0.004      0.312
 C8   N4 #5      C3     1    8    1    0     107.230      0.212      0.048      0.008      0.312
 C5   N4 #5      C8     1    8    1    0     107.019      0.001      0.018      0.000      0.312
 C8   N4 #5      C5     1    8    1    0     107.019      0.001      0.048      0.000      0.312
 C2   C1 #6      C8     2    2    1    0     109.930    -12.211      0.005     -0.031      0.207
 C8   C1 #6      C2     1    2    2    0     109.930    -12.211      0.016     -0.098      0.203
 C2   C1 #6      C9     2    2    1    0     126.651      4.510      0.005      0.011      0.207
 C9   C1 #6      C2     1    2    2    0     126.651      4.510      0.011      0.026      0.203
 C8   C1 #6      C9     1    2    1    0     123.315      5.272      0.016      0.052      0.250
 C9   C1 #6      C8     1    2    1    0     123.315      5.272      0.011      0.037      0.250
 C1   C2 #7      C3     2    2    1    0     111.498    -10.643      0.005     -0.027      0.207
 C3   C2 #7      C1     1    2    2    0     111.498    -10.643      0.007     -0.038      0.203
 C1   C2 #7      H2     2    2    5    0     125.282      4.278      0.005      0.011      0.207
 H2   C2 #7      C1     5    2    2    0     125.282      4.278     -0.002     -0.003      0.157
 C3   C2 #7      H2     1    2    5    0     123.203      3.095      0.007      0.012      0.215
 H2   C2 #7      C3     5    2    1    0     123.203      3.095     -0.002     -0.002      0.128
 N4   C3 #8      C2     8    1    2    0     105.767     -5.786      0.024     -0.126      0.363
 C2   C3 #8      N4     2    1    8    0     105.767     -5.786      0.007     -0.022      0.214
 N4   C3 #8      H31    8    1    5    0     113.636      3.339      0.024      0.072      0.358
 H31  C3 #8      N4     5    1    8    0     113.636      3.339      0.003      0.001      0.027
 N4   C3 #8      H32    8    1    5    0     109.191     -1.106      0.024     -0.024      0.358
 H32  C3 #8      N4     5    1    8    0     109.191     -1.106      0.002      0.000      0.027
 C2   C3 #8      H31    2    1    5    0     110.436      0.144      0.007      0.001      0.234
 H31  C3 #8      C2     5    1    2    0     110.436      0.144      0.003      0.000      0.088
 C2   C3 #8      H32    2    1    5    0     109.851     -0.441      0.007     -0.002      0.234
 H32  C3 #8      C2     5    1    2    0     109.851     -0.441      0.002      0.000      0.088
 H31  C3 #8      H32    5    1    5    0     107.928     -0.908      0.003     -0.001      0.115
 H32  C3 #8      H31    5    1    5    0     107.928     -0.908      0.002     -0.001      0.115
 N4   C5 #9      C6     8    1    1    0     104.095     -4.195      0.018     -0.052      0.282
 C6   C5 #9      N4     1    1    8    0     104.095     -4.195      0.012     -0.017      0.136
 N4   C5 #9      H51    8    1    5    0     111.139      0.842      0.018      0.013      0.358
 H51  C5 #9      N4     5    1    8    0     111.139      0.842      0.001      0.000      0.027
 N4   C5 #9      H52    8    1    5    0     112.537      2.240      0.018      0.035      0.358
 H52  C5 #9      N4     5    1    8    0     112.537      2.240      0.005      0.001      0.027
 C6   C5 #9      H51    1    1    5    0     111.717      1.168      0.012      0.008      0.227
 H51  C5 #9      C6     5    1    1    0     111.717      1.168      0.001      0.000      0.070
 C6   C5 #9      H52    1    1    5    0     109.090     -1.459      0.012     -0.010      0.227
 H52  C5 #9      C6     5    1    1    0     109.090     -1.459      0.005     -0.001      0.070
 H51  C5 #9      H52    5    1    5    0     108.256     -0.580      0.001      0.000      0.115
 H52  C5 #9      H51    5    1    5    0     108.256     -0.580      0.005     -0.001      0.115
 C5   C6 #10     C7     1    1    1    0     102.025     -7.583      0.012     -0.046      0.206
 C7   C6 #10     C5     1    1    1    0     102.025     -7.583      0.011     -0.044      0.206
 C5   C6 #10     H61    1    1    5    0     110.409     -0.140      0.012     -0.001      0.227
 H61  C6 #10     C5     5    1    1    0     110.409     -0.140      0.003      0.000      0.070
 C5   C6 #10     H62    1    1    5    0     111.452      0.903      0.012      0.006      0.227
 H62  C6 #10     C5     5    1    1    0     111.452      0.903      0.001      0.000      0.070
 C7   C6 #10     H61    1    1    5    0     110.618      0.069      0.011      0.000      0.227
 H61  C6 #10     C7     5    1    1    0     110.618      0.069      0.003      0.000      0.070
 C7   C6 #10     H62    1    1    5    0     113.049      2.500      0.011      0.016      0.227
 H62  C6 #10     C7     5    1    1    0     113.049      2.500      0.001      0.001      0.070
 H61  C6 #10     H62    5    1    5    0     109.143      0.307      0.003      0.000      0.115
 H62  C6 #10     H61    5    1    5    0     109.143      0.307      0.001      0.000      0.115
 O15  C7 #11     C6     6    1    1    0     108.437      0.304      0.023      0.007      0.417
 C6   C7 #11     O15    1    1    6    0     108.437      0.304      0.011      0.001      0.173
 O15  C7 #11     C8     6    1    1    0     110.768      2.635      0.023      0.063      0.417
 C8   C7 #11     O15    1    1    6    0     110.768      2.635      0.038      0.044      0.173
 O15  C7 #11     H7     6    1    5    0     111.873      3.296      0.023      0.082      0.436
 H7   C7 #11     O15    5    1    6    0     111.873      3.296      0.003      0.000      0.013
 C6   C7 #11     C8     1    1    1    0     102.888     -6.720      0.011     -0.039      0.206
 C8   C7 #11     C6     1    1    1    0     102.888     -6.720      0.038     -0.132      0.206
 C6   C7 #11     H7     1    1    5    0     111.965      1.416      0.011      0.009      0.227
 H7   C7 #11     C6     5    1    1    0     111.965      1.416      0.003      0.001      0.070
 C8   C7 #11     H7     1    1    5    0     110.550      0.001      0.038      0.000      0.227
 H7   C7 #11     C8     5    1    1    0     110.550      0.001      0.003      0.000      0.070
 N4   C8 #12     C1     8    1    2    0     105.570     -5.983      0.048     -0.262      0.363
 C1   C8 #12     N4     2    1    8    0     105.570     -5.983      0.016     -0.050      0.214
 N4   C8 #12     C7     8    1    1    0     106.055     -2.235      0.048     -0.076      0.282
 C7   C8 #12     N4     1    1    8    0     106.055     -2.235      0.038     -0.029      0.136
 N4   C8 #12     H8     8    1    5    0     106.475     -3.822      0.048     -0.165      0.358
 H8   C8 #12     N4     5    1    8    0     106.475     -3.822      0.005     -0.001      0.027
 C1   C8 #12     C7     2    1    1    0     119.248      9.803      0.016      0.076      0.197
 C7   C8 #12     C1     1    1    2    0     119.248      9.803      0.038      0.127      0.136
 C1   C8 #12     H8     2    1    5    0     109.641     -0.651      0.016     -0.006      0.234
 H8   C8 #12     C1     5    1    2    0     109.641     -0.651      0.005     -0.001      0.088
 C7   C8 #12     H8     1    1    5    0     109.045     -1.504      0.038     -0.033      0.227
 H8   C8 #12     C7     5    1    1    0     109.045     -1.504      0.005     -0.001      0.070
 O10  C9 #13     C1     6    1    2    0     110.633      1.934      0.013      0.024      0.387
 C1   C9 #13     O10    2    1    6    0     110.633      1.934      0.011      0.010      0.183
 O10  C9 #13     H91    6    1    5    0     111.249      2.672      0.013      0.037      0.436
 H91  C9 #13     O10    5    1    6    0     111.249      2.672      0.004      0.000      0.013
 O10  C9 #13     H92    6    1    5    0     107.070     -1.507      0.013     -0.021      0.436
 H92  C9 #13     O10    5    1    6    0     107.070     -1.507      0.003      0.000      0.013
 C1   C9 #13     H91    2    1    5    0     112.171      1.879      0.011      0.012      0.234
 H91  C9 #13     C1     5    1    2    0     112.171      1.879      0.004      0.002      0.088
 C1   C9 #13     H92    2    1    5    0     109.145     -1.147      0.011     -0.008      0.234
 H92  C9 #13     C1     5    1    2    0     109.145     -1.147      0.003     -0.001      0.088
 H91  C9 #13     H92    5    1    5    0     106.332     -2.504      0.004     -0.003      0.115
 H92  C9 #13     H91    5    1    5    0     106.332     -2.504      0.003     -0.002      0.115
 O10  C11 #14    O11    6    3    7    0     126.134      1.709      0.006      0.013      0.494
 O11  C11 #14    O10    7    3    6    0     126.134      1.709      0.000      0.001      0.578
 O10  C11 #14    C12    6    3    1    0     109.846      0.130      0.006      0.002      0.732
 C12  C11 #14    O10    1    3    6    0     109.846      0.130      0.018      0.002      0.338
 O11  C11 #14    C12    7    3    1    0     123.960     -0.450      0.000      0.000      0.856
 C12  C11 #14    O11    1    3    7    0     123.960     -0.450      0.018     -0.003      0.154
 C11  C12 #15    C13    3    1    1    0     110.640      3.123      0.018      0.013      0.092
 C13  C12 #15    C11    1    1    3    0     110.640      3.123      0.013      0.022      0.211
 C11  C12 #15    H121   3    1    5    0     107.829     -0.556      0.018     -0.004      0.157
 H121 C12 #15    C11    5    1    3    0     107.829     -0.556      0.003      0.000      0.115
 C11  C12 #15    H122   3    1    5    0     109.189      0.804      0.018      0.006      0.157
 H122 C12 #15    C11    5    1    3    0     109.189      0.804      0.003      0.001      0.115
 C13  C12 #15    H121   1    1    5    0     110.344     -0.205      0.013     -0.002      0.227
 H121 C12 #15    C13    5    1    1    0     110.344     -0.205      0.003      0.000      0.070
 C13  C12 #15    H122   1    1    5    0     112.004      1.455      0.013      0.011      0.227
 H122 C12 #15    C13    5    1    1    0     112.004      1.455      0.003      0.001      0.070
 H121 C12 #15    H122   5    1    5    0     106.672     -2.164      0.003     -0.002      0.115
 H122 C12 #15    H121   5    1    5    0     106.672     -2.164      0.003     -0.002      0.115
 C12  C13 #16    C14    1    1    3    0     109.692      2.175      0.013      0.015      0.211
 C14  C13 #16    C12    3    1    1    0     109.692      2.175      0.015      0.007      0.092
 C12  C13 #16    H131   1    1    5    0     111.940      1.391      0.013      0.010      0.227
 H131 C13 #16    C12    5    1    1    0     111.940      1.391      0.003      0.001      0.070
 C12  C13 #16    H132   1    1    5    0     110.693      0.144      0.013      0.001      0.227
 H132 C13 #16    C12    5    1    1    0     110.693      0.144      0.002      0.000      0.070
 C14  C13 #16    H131   3    1    5    0     109.548      1.163      0.015      0.007      0.157
 H131 C13 #16    C14    5    1    3    0     109.548      1.163      0.003      0.001      0.115
 C14  C13 #16    H132   3    1    5    0     107.975     -0.410      0.015     -0.002      0.157
 H132 C13 #16    C14    5    1    3    0     107.975     -0.410      0.002      0.000      0.115
 H131 C13 #16    H132   5    1    5    0     106.879     -1.957      0.003     -0.002      0.115
 H132 C13 #16    H131   5    1    5    0     106.879     -1.957      0.002     -0.001      0.115
 O14  C14 #17    O15    7    3    6    0     125.935      1.510      0.000      0.000      0.578
 O15  C14 #17    O14    6    3    7    0     125.935      1.510      0.002      0.005      0.494
 O14  C14 #17    C13    7    3    1    0     124.299     -0.111      0.000      0.000      0.856
 C13  C14 #17    O14    1    3    7    0     124.299     -0.111      0.015     -0.001      0.154
 O15  C14 #17    C13    6    3    1    0     109.572     -0.144      0.002     -0.001      0.732
 C13  C14 #17    O15    1    3    6    0     109.572     -0.144      0.015     -0.002      0.338

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.3556


 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   N4   C5   C8 #12         1  8  1  1       -57.957       0.000      0.000
 C3   N4   C8   C5 #9          1  8  1  1        55.030       0.000      0.000
 C5   N4   C8   C3 #8          1  8  1  1       -54.937       0.000      0.000
 C2   C1   C8   C9 #13         2  2  1  1         2.917       0.006      0.030
 C2   C1   C9   C8 #12         2  2  1  1        -3.418       0.008      0.030
 C8   C1   C9   C2 #7          1  2  1  2         3.282       0.007      0.030
 C1   C2   C3   H2 #18         2  2  1  5        -1.188       0.000      0.013
 C1   C2   H2   C3 #8          2  2  5  1         1.355       0.001      0.013
 C3   C2   H2   C1 #6          1  2  5  2        -1.322       0.000      0.013
 O10  C11  O11  C12 #15        6  3  7  1         2.590       0.021      0.141
 O10  C11  C12  O11 #2         6  3  1  7        -2.223       0.015      0.141
 O11  C11  C12  O10 #1         7  3  1  6         2.522       0.020      0.141
 O14  C14  O15  C13 #16        7  3  6  1        -4.627       0.066      0.141
 O14  C14  C13  O15 #4         7  3  1  6         4.535       0.064      0.141
 O15  C14  C13  O14 #3         6  3  1  7        -3.975       0.049      0.141

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.2560


 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
 ------------------------------------------------------------------------------------------------------
 O10  C9 #13     C1 #6      C2        6   1   2   2     0    -122.709    -0.654   0.425   0.168  -0.875
 O10  C9 #13     C1 #6      C8        6   1   2   1     0      61.383    -0.345  -0.467   0.000   0.490
 O10  C11 #14    C12 #15    C13       6   3   1   1     0      85.444    -0.317  -0.117  -0.333   0.202
 O10  C11 #14    C12 #15    H121      6   3   1   5     0    -153.800     0.011   0.000  -0.624   0.330
 O10  C11 #14    C12 #15    H122      6   3   1   5     0     -38.267    -0.144   0.000  -0.624   0.330
 O11  C11 #14    O10 #1     C9        7   3   6   1     0       6.986    -0.118   0.682   7.184  -0.935
 O11  C11 #14    C12 #15    C13       7   3   1   1     0     -91.875     0.716   0.825   0.139   0.325
 O11  C11 #14    C12 #15    H121      7   3   1   5     0      28.881     0.453   0.659  -1.407   0.308
 O11  C11 #14    C12 #15    H122      7   3   1   5     0     144.414    -0.217   0.659  -1.407   0.308
 O14  C14 #17    O15 #4     C7        7   3   6   1     0      13.975     0.276   0.682   7.184  -0.935
 O14  C14 #17    C13 #16    C12       7   3   1   1     0     -85.740     0.708   0.825   0.139   0.325
 O14  C14 #17    C13 #16    H131      7   3   1   5     0     151.016    -0.143   0.659  -1.407   0.308
 O14  C14 #17    C13 #16    H132      7   3   1   5     0      34.969     0.252   0.659  -1.407   0.308
 O15  C7 #11     C6 #10     C5        6   1   1   1     0     -79.655     1.410  -0.688   1.757   0.477
 O15  C7 #11     C6 #10     H61       6   1   1   5     0     162.888     0.131  -0.654   1.072   0.279
 O15  C7 #11     C6 #10     H62       6   1   1   5     0      40.146    -0.063  -0.654   1.072   0.279
 O15  C7 #11     C8 #12     N4        6   1   1   8     0      95.422     0.192   0.000   0.000   0.300
 O15  C7 #11     C8 #12     C1        6   1   1   2     0     -23.347     0.201   0.000   0.000   0.300
 O15  C7 #11     C8 #12     H8        6   1   1   5     0    -150.277     0.358  -0.654   1.072   0.279
 O15  C14 #17    C13 #16    C12       6   3   1   1     0      89.446    -0.294  -0.117  -0.333   0.202
 O15  C14 #17    C13 #16    H131      6   3   1   5     0     -33.797    -0.061   0.000  -0.624   0.330
 O15  C14 #17    C13 #16    H132      6   3   1   5     0    -149.844     0.009   0.000  -0.624   0.330
 N4   C3 #8      C2 #7      C1        8   1   2   2     5       0.078    -0.650   0.000   0.000  -0.650
 N4   C3 #8      C2 #7      H2        8   1   2   5     0    -178.502     0.001   0.000   0.204   0.464
 N4   C5 #9      C6 #10     C7        8   1   1   1     5     -42.286    -0.007   0.000  -0.158   0.323
 N4   C5 #9      C6 #10     H61       8   1   1   5     0      75.321    -1.571  -0.744  -1.235   0.337
 N4   C5 #9      C6 #10     H62       8   1   1   5     0    -163.204    -0.058  -0.744  -1.235   0.337
 N4   C8 #12     C1 #6      C2        8   1   2   2     5      -0.610    -0.650   0.000   0.000  -0.650
 N4   C8 #12     C1 #6      C9        8   1   2   1     0     175.899     0.008  -0.504   0.371   0.557
 N4   C8 #12     C7 #11     C6        8   1   1   1     5     -20.284     0.221   0.000  -0.158   0.323
 N4   C8 #12     C7 #11     H7        8   1   1   5     0    -139.990    -0.345  -0.744  -1.235   0.337
 C1   C2 #7      C3 #8      H31       2   2   1   5     0    -123.275    -0.705   0.501  -0.410  -0.535
 C1   C2 #7      C3 #8      H32       2   2   1   5     0     117.794    -0.720   0.501  -0.410  -0.535
 C1   C8 #12     N4 #5      C3        2   1   8   1     5       0.639     0.297   0.000   0.000   0.297
 C1   C8 #12     N4 #5      C5        2   1   8   1     0     121.660     0.282   0.000  -0.300   0.500
 C1   C8 #12     C7 #11     C6        2   1   1   1     0    -139.052     0.602  -0.295   0.438   0.584
 C1   C8 #12     C7 #11     H7        2   1   1   5     0     101.242    -0.154   0.321  -0.411   0.144
 C1   C9 #13     O10 #1     C11       2   1   6   3     0      88.779     0.094   0.000   0.000   0.200
 C2   C1 #6      C8 #12     C7        2   2   1   1     0     118.407    -0.546  -0.494   0.274  -0.630
 C2   C1 #6      C8 #12     H8        2   2   1   5     0    -114.942    -0.718   0.501  -0.410  -0.535
 C2   C1 #6      C9 #13     H91       2   2   1   5     0       2.154    -0.033   0.501  -0.410  -0.535
 C2   C1 #6      C9 #13     H92       2   2   1   5     0     119.728    -0.718   0.501  -0.410  -0.535
 C2   C3 #8      N4 #5      C5        2   1   8   1     0    -117.896     0.264   0.000  -0.300   0.500
 C2   C3 #8      N4 #5      C8        2   1   8   1     5      -0.454     0.297   0.000   0.000   0.297
 C3   N4 #5      C5 #9      C6        1   8   1   1     0     147.345     0.349  -0.439   0.786   0.272
 C3   N4 #5      C5 #9      H51       1   8   1   5     0     -92.249     0.118   0.393  -0.385   0.562
 C3   N4 #5      C5 #9      H52       1   8   1   5     0      29.358     0.566   0.393  -0.385   0.562
 C3   N4 #5      C8 #12     C7        1   8   1   1     0    -126.804     0.679  -0.439   0.786   0.272
 C3   N4 #5      C8 #12     H8        1   8   1   5     0     117.144     0.361   0.393  -0.385   0.562
 C3   C2 #7      C1 #6      C8        1   2   2   1     5       0.338     0.000   0.000  12.000   0.000
 C3   C2 #7      C1 #6      C9        1   2   2   1     0    -176.025     0.057  -0.403  12.000   0.000
 C5   N4 #5      C3 #8      H31       1   8   1   5     0       3.410     0.949   0.393  -0.385   0.562
 C5   N4 #5      C3 #8      H32       1   8   1   5     0     123.947     0.378   0.393  -0.385   0.562
 C5   N4 #5      C8 #12     C7        1   8   1   1     5      -5.784     0.754   0.115  -0.390   0.658
 C5   N4 #5      C8 #12     H8        1   8   1   5     0    -121.836     0.376   0.393  -0.385   0.562
 C5   C6 #10     C7 #11     C8        1   1   1   1     5      37.713     0.266   0.144  -0.547   1.126
 C5   C6 #10     C7 #11     H7        1   1   1   5     0     156.434     0.014   0.639  -0.630   0.264
 C6   C5 #9      N4 #5      C8        1   1   8   1     5      29.779     0.344   0.115  -0.390   0.658
 C6   C7 #11     O15 #4     C14       1   1   6   3     0    -106.594     0.087  -0.547   0.000   0.320
 C6   C7 #11     C8 #12     H8        1   1   1   5     0      94.017    -0.170   0.639  -0.630   0.264
 C7   O15 #4     C14 #17    C13       1   6   3   1     0    -161.113     0.623  -1.244   5.482   0.365
 C7   C6 #10     C5 #9      H51       1   1   1   5     0    -162.302     0.010   0.639  -0.630   0.264
 C7   C6 #10     C5 #9      H52       1   1   1   5     0      78.050    -0.163   0.639  -0.630   0.264
 C7   C8 #12     C1 #6      C9        1   1   2   1     0     -65.084     0.546   0.419   0.296   0.282
 C8   N4 #5      C3 #8      H31       1   8   1   5     0     120.851     0.374   0.393  -0.385   0.562
 C8   N4 #5      C3 #8      H32       1   8   1   5     0    -118.612     0.367   0.393  -0.385   0.562
 C8   N4 #5      C5 #9      H51       1   8   1   5     0     150.185     0.209   0.393  -0.385   0.562
 C8   N4 #5      C5 #9      H52       1   8   1   5     0     -88.208     0.073   0.393  -0.385   0.562
 C8   C1 #6      C2 #7      H2        1   2   2   5     0     178.882     0.005   0.000  12.000   0.000
 C8   C1 #6      C9 #13     H91       1   2   1   5     0    -173.754     0.004   0.000  -0.184   0.220
 C8   C1 #6      C9 #13     H92       1   2   1   5     0     -56.180    -0.125   0.000  -0.184   0.220
 C8   C7 #11     O15 #4     C14       1   1   6   3     0     141.204     0.171  -0.547   0.000   0.320
 C8   C7 #11     C6 #10     H61       1   1   1   5     0     -79.744    -0.169   0.639  -0.630   0.264
 C8   C7 #11     C6 #10     H62       1   1   1   5     0     157.515     0.014   0.639  -0.630   0.264
 C9   O10 #1     C11 #14    C12       1   6   3   1     0    -170.261     0.171  -1.244   5.482   0.365
 C9   C1 #6      C2 #7      H2        1   2   2   5     0       2.519     0.023   0.000  12.000   0.000
 C9   C1 #6      C8 #12     H8        1   2   1   5     0      61.567    -0.142   0.000  -0.184   0.220
 C11  O10 #1     C9 #13     H91       3   6   1   5     0     -36.606     0.415   0.572   0.000  -0.304
 C11  O10 #1     C9 #13     H92       3   6   1   5     0    -152.392    -0.100   0.572   0.000  -0.304
 C11  C12 #15    C13 #16    C14       3   1   1   3     0     -68.504     0.247   0.443   0.000  -1.140
 C11  C12 #15    C13 #16    H131      3   1   1   5     0      53.319    -0.167  -0.256   0.058   0.000
 C11  C12 #15    C13 #16    H132      3   1   1   5     0     172.447     0.000  -0.256   0.058   0.000
 C14  O15 #4     C7 #11     H7        3   6   1   5     0      17.372     0.314   0.572   0.000  -0.304
 C14  C13 #16    C12 #15    H121      3   1   1   5     0     172.247     0.000  -0.256   0.058   0.000
 C14  C13 #16    C12 #15    H122      3   1   1   5     0      53.571    -0.166  -0.256   0.058   0.000
 H2   C2 #7      C3 #8      H31       5   2   1   5     0      58.146    -0.564  -0.523  -0.228   0.208
 H2   C2 #7      C3 #8      H32       5   2   1   5     0     -60.786    -0.563  -0.523  -0.228   0.208
 H7   C7 #11     C6 #10     H61       5   1   1   5     0      38.977    -0.210   0.284  -1.386   0.314
 H7   C7 #11     C6 #10     H62       5   1   1   5     0     -83.764    -1.106   0.284  -1.386   0.314
 H7   C7 #11     C8 #12     H8        5   1   1   5     0     -25.689     0.202   0.284  -1.386   0.314
 H51  C5 #9      C6 #10     H61       5   1   1   5     0     -44.695    -0.395   0.284  -1.386   0.314
 H51  C5 #9      C6 #10     H62       5   1   1   5     0      76.780    -1.082   0.284  -1.386   0.314
 H52  C5 #9      C6 #10     H61       5   1   1   5     0    -164.343    -0.046   0.284  -1.386   0.314
 H52  C5 #9      C6 #10     H62       5   1   1   5     0     -42.868    -0.336   0.284  -1.386   0.314
 H121 C12 #15    C13 #16    H131      5   1   1   5     0     -65.930    -0.948   0.284  -1.386   0.314
 H121 C12 #15    C13 #16    H132      5   1   1   5     0      53.198    -0.652   0.284  -1.386   0.314
 H122 C12 #15    C13 #16    H131      5   1   1   5     0     175.394    -0.004   0.284  -1.386   0.314
 H122 C12 #15    C13 #16    H132      5   1   1   5     0     -65.478    -0.940   0.284  -1.386   0.314

   TOTAL TORSION STRAIN ENERGY =    -1.4315


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

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
   -30.481    18.972    54.448   -35.476   -49.453     0.000

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 O14 #3     O10 #1      3.615   -0.074    0.055   -0.129   22.205  3.526  0.076 
 O15 #4     O10 #1      2.770    0.702    1.475   -0.773   21.771  3.558  0.076 
 O15 #4     O11 #2      3.743   -0.068    0.035   -0.103   21.456  3.526  0.076 
 N4 #5      O15 #4      3.219    0.144    0.567   -0.423   26.532  3.827  0.069 
 C1 #6      O11 #2      3.380    0.055    0.372   -0.317   15.253  3.916  0.061 
 C1 #6      O15 #4      2.840    1.574    2.607   -1.033   10.242  3.936  0.063 
 C2 #7      O10 #1      3.509   -0.004    0.261   -0.265    8.672  3.936  0.063 
 C2 #7      O11 #2      3.733   -0.055    0.112   -0.166   14.421  3.916  0.061 
 C2 #7      O15 #4      3.584   -0.029    0.202   -0.231   11.325  3.936  0.063 
 C3 #8      O15 #4      3.835   -0.067    0.055   -0.122  -15.004  3.771  0.068 
 C5 #9      O15 #4      2.933    0.636    1.330   -0.694   -9.695  3.771  0.068 
 C5 #9      C1 #6       3.408    0.161    0.587   -0.425   -5.375  4.075  0.067 
 C5 #9      C2 #7       3.418    0.150    0.568   -0.418   -5.589  4.075  0.067 
 C6 #10     O14 #3      3.535   -0.056    0.139   -0.195    0.000  3.747  0.067 
 C6 #10     C1 #6       3.698   -0.027    0.224   -0.251    0.000  4.075  0.067 
 C6 #10     C2 #7       4.210   -0.064    0.044   -0.107    0.000  4.075  0.067 
 C6 #10     C3 #8       3.632   -0.043    0.187   -0.230    0.000  3.938  0.068 
 C7 #11     O10 #1      3.167    0.147    0.569   -0.422  -12.426  3.771  0.068 
 C7 #11     O14 #3      2.744    1.404    2.403   -0.999  -14.229  3.747  0.067 
 C7 #11     C2 #7       3.515    0.062    0.410   -0.348   -5.638  4.075  0.067 
 C7 #11     C3 #8       3.505   -0.001    0.288   -0.290    8.007  3.938  0.068 
 C8 #12     O10 #1      3.115    0.218    0.687   -0.470  -13.811  3.771  0.068 
 C8 #12     O14 #3      4.140   -0.051    0.018   -0.069  -18.438  3.747  0.067 
 C9 #13     O11 #2      2.730    1.488    2.518   -1.031  -21.352  3.747  0.067 
 C9 #13     O15 #4      3.364   -0.005    0.281   -0.286  -17.491  3.771  0.068 
 C9 #13     N4 #5       3.826   -0.065    0.117   -0.182  -21.768  3.984  0.070 
 C9 #13     C3 #8       3.790   -0.064    0.110   -0.174   11.071  3.938  0.068 
 C9 #13     C7 #11      3.377    0.079    0.448   -0.369    8.510  3.938  0.068 
 C11 #14    O14 #3      3.909   -0.063    0.042   -0.105  -31.510  3.776  0.066 
 C11 #14    O15 #4      3.014    0.461    1.064   -0.603  -30.715  3.799  0.067 
 C11 #14    C1 #6       3.147    0.747    1.485   -0.738  -14.190  4.095  0.067 
 C11 #14    C2 #7       3.897   -0.060    0.125   -0.185  -15.980  4.095  0.067 
 C11 #14    C7 #11      3.911   -0.068    0.080   -0.147   15.468  3.961  0.068 
 C11 #14    C8 #12      4.017   -0.067    0.057   -0.124   21.964  3.961  0.068 
 C12 #15    O14 #3      3.192    0.097    0.475   -0.378   -2.671  3.747  0.067 
 C12 #15    O15 #4      3.126    0.202    0.662   -0.460   -2.057  3.771  0.068 
 C12 #15    C1 #6       4.326   -0.059    0.031   -0.090   -1.279  4.075  0.067 
 C12 #15    C7 #11      4.230   -0.058    0.027   -0.085    1.325  3.938  0.068 
 C12 #15    C9 #13      3.678   -0.052    0.160   -0.212    1.704  3.938  0.068 
 C13 #16    O10 #1      3.109    0.227    0.703   -0.476   -2.068  3.771  0.068 
 C13 #16    O11 #2      3.255    0.045    0.378   -0.333   -2.620  3.747  0.067 
 C13 #16    C1 #6       4.457   -0.053    0.021   -0.074   -1.242  4.075  0.067 
 C13 #16    C7 #11      3.661   -0.049    0.169   -0.218    1.146  3.938  0.068 
 C13 #16    C9 #13      4.303   -0.054    0.021   -0.076    1.946  3.938  0.068 
 C14 #17    O10 #1      2.960    0.610    1.287   -0.677  -31.257  3.799  0.067 
 C14 #17    O11 #2      3.972   -0.060    0.034   -0.094  -31.012  3.776  0.066 
 C14 #17    N4 #5       4.528   -0.048    0.014   -0.063  -38.720  4.006  0.070 
 C14 #17    C1 #6       3.914   -0.061    0.119   -0.180  -15.258  4.095  0.067 
 C14 #17    C5 #9       4.153   -0.063    0.037   -0.099   14.057  3.961  0.068 
 C14 #17    C6 #10      3.305    0.173    0.613   -0.440    0.000  3.961  0.068 
 C14 #17    C8 #12      3.609   -0.031    0.217   -0.249   18.311  3.961  0.068 
 C14 #17    C9 #13      4.009   -0.067    0.058   -0.125   22.547  3.961  0.068 
 C14 #17    C11 #14     3.016    0.931    1.753   -0.822   35.275  3.984  0.068 
 H2 #18     O11 #2      3.565   -0.030    0.012   -0.042   -7.853  3.280  0.036 
 H2 #18     N4 #5       3.400   -0.019    0.072   -0.091   -8.772  3.667  0.028 
 H2 #18     C8 #12      3.370   -0.022    0.064   -0.086    4.458  3.599  0.028 
 H2 #18     C9 #13      2.871    0.175    0.418   -0.243    5.348  3.599  0.028 
 H7 #19     O10 #1      3.211   -0.034    0.055   -0.089    0.000  3.325  0.035 
 H7 #19     O14 #3      2.379    0.854    1.431   -0.577    0.000  3.280  0.036 
 H7 #19     N4 #5       3.300   -0.007    0.103   -0.110    0.000  3.667  0.028 
 H7 #19     C1 #6       3.221    0.040    0.182   -0.142    0.000  3.793  0.025 
 H7 #19     C5 #9       3.325   -0.018    0.076   -0.094    0.000  3.599  0.028 
 H7 #19     C9 #13      3.598   -0.028    0.028   -0.056    0.000  3.599  0.028 
 H7 #19     C13 #16     3.883   -0.024    0.010   -0.034    0.000  3.599  0.028 
 H7 #19     C14 #17     2.482    1.257    1.899   -0.642    0.000  3.633  0.027 
 H8 #20     O10 #1      3.546   -0.031    0.015   -0.046    0.000  3.325  0.035 
 H8 #20     O15 #4      3.339   -0.035    0.033   -0.069    0.000  3.325  0.035 
 H8 #20     C2 #7       3.023    0.155    0.369   -0.214    0.000  3.793  0.025 
 H8 #20     C3 #8       3.081    0.035    0.189   -0.154    0.000  3.599  0.028 
 H8 #20     C5 #9       3.108    0.025    0.171   -0.146    0.000  3.599  0.028 
 H8 #20     C6 #10      2.918    0.131    0.350   -0.219    0.000  3.599  0.028 
 H8 #20     C9 #13      2.935    0.117    0.328   -0.211    0.000  3.599  0.028 
 H8 #20     H7 #19      2.334    0.172    0.377   -0.206    0.000  2.970  0.022 
 H31 #21    C1 #6       3.096    0.101    0.285   -0.184    0.000  3.793  0.025 
 H31 #21    C5 #9       2.504    1.060    1.644   -0.584    0.000  3.599  0.028 
 H31 #21    C6 #10      3.868   -0.024    0.011   -0.035    0.000  3.599  0.028 
 H31 #21    C8 #12      3.177    0.005    0.132   -0.127    0.000  3.599  0.028 
 H31 #21    H2 #18      2.638    0.001    0.094   -0.093    0.000  2.970  0.022 
 H32 #22    C1 #6       3.055    0.130    0.330   -0.200    0.000  3.793  0.025 
 H32 #22    C5 #9       3.198    0.000    0.122   -0.121    0.000  3.599  0.028 
 H32 #22    C8 #12      3.119    0.021    0.164   -0.142    0.000  3.599  0.028 
 H32 #22    H2 #18      2.643    0.000    0.092   -0.092    0.000  2.970  0.022 
 H51 #23    C3 #8       2.985    0.083    0.272   -0.190    0.000  3.599  0.028 
 H51 #23    C7 #11      3.338   -0.019    0.072   -0.092    0.000  3.599  0.028 
 H51 #23    C8 #12      3.306   -0.016    0.081   -0.098    0.000  3.599  0.028 
 H51 #23    H31 #21     2.920   -0.021    0.027   -0.048    0.000  2.970  0.022 
 H52 #24    O15 #4      2.727    0.131    0.387   -0.256    0.000  3.325  0.035 
 H52 #24    C1 #6       3.541   -0.019    0.058   -0.077    0.000  3.793  0.025 
 H52 #24    C2 #7       3.373    0.000    0.106   -0.106    0.000  3.793  0.025 
 H52 #24    C3 #8       2.551    0.866    1.385   -0.519    0.000  3.599  0.028 
 H52 #24    C7 #11      2.732    0.371    0.706   -0.334    0.000  3.599  0.028 
 H52 #24    C8 #12      2.900    0.147    0.375   -0.228    0.000  3.599  0.028 
 H52 #24    H31 #21     2.192    0.412    0.720   -0.308    0.000  2.970  0.022 
 H61 #25    O15 #4      3.343   -0.035    0.033   -0.068    0.000  3.325  0.035 
 H61 #25    N4 #5       2.729    0.477    0.852   -0.375    0.000  3.667  0.028 
 H61 #25    C8 #12      2.800    0.262    0.548   -0.286    0.000  3.599  0.028 
 H61 #25    H7 #19      2.414    0.096    0.262   -0.166    0.000  2.970  0.022 
 H61 #25    H8 #20      2.918   -0.021    0.027   -0.048    0.000  2.970  0.022 
 H61 #25    H51 #23     2.434    0.081    0.238   -0.157    0.000  2.970  0.022 
 H61 #25    H52 #24     3.049   -0.021    0.015   -0.036    0.000  2.970  0.022 
 H62 #26    O14 #3      3.291   -0.036    0.035   -0.071    0.000  3.280  0.036 
 H62 #26    O15 #4      2.560    0.383    0.767   -0.384    0.000  3.325  0.035 
 H62 #26    N4 #5       3.321   -0.010    0.096   -0.106    0.000  3.667  0.028 
 H62 #26    C8 #12      3.368   -0.022    0.065   -0.087    0.000  3.599  0.028 
 H62 #26    C14 #17     3.152    0.020    0.158   -0.139    0.000  3.633  0.027 
 H62 #26    H7 #19      2.717   -0.011    0.066   -0.077    0.000  2.970  0.022 
 H62 #26    H51 #23     2.646   -0.001    0.091   -0.092    0.000  2.970  0.022 
 H62 #26    H52 #24     2.400    0.107    0.280   -0.172    0.000  2.970  0.022 
 H91 #27    O11 #2      2.429    0.663    1.168   -0.505    0.000  3.280  0.036 
 H91 #27    C2 #7       2.707    0.702    1.137   -0.435    0.000  3.793  0.025 
 H91 #27    C8 #12      3.546   -0.028    0.034   -0.062    0.000  3.599  0.028 
 H91 #27    C11 #14     2.534    1.011    1.573   -0.562    0.000  3.633  0.027 
 H91 #27    H2 #18      2.609    0.007    0.107   -0.100    0.000  2.970  0.022 
 H92 #28    C2 #7       3.218    0.041    0.184   -0.143    0.000  3.793  0.025 
 H92 #28    C7 #11      3.715   -0.027    0.019   -0.046    0.000  3.599  0.028 
 H92 #28    C8 #12      2.890    0.156    0.390   -0.233    0.000  3.599  0.028 
 H92 #28    C11 #14     3.223    0.002    0.122   -0.120    0.000  3.633  0.027 
 H92 #28    H8 #20      2.767   -0.016    0.052   -0.068    0.000  2.970  0.022 
 H121 #29   O10 #1      3.232   -0.034    0.050   -0.085    0.000  3.325  0.035 
 H121 #29   O11 #2      2.580    0.285    0.629   -0.344    0.000  3.280  0.036 
 H121 #29   C14 #17     3.430   -0.023    0.057   -0.080    0.000  3.633  0.027 
 H122 #30   O10 #1      2.464    0.643    1.134   -0.492    0.000  3.325  0.035 
 H122 #30   O11 #2      3.213   -0.036    0.047   -0.083    0.000  3.280  0.036 
 H122 #30   O14 #3      3.003   -0.019    0.109   -0.129    0.000  3.280  0.036 
 H122 #30   O15 #4      3.552   -0.031    0.015   -0.046    0.000  3.325  0.035 
 H122 #30   C9 #13      3.885   -0.024    0.010   -0.034    0.000  3.599  0.028 
 H122 #30   C14 #17     2.699    0.484    0.860   -0.376    0.000  3.633  0.027 
 H131 #31   O10 #1      3.522   -0.032    0.017   -0.048    0.000  3.325  0.035 
 H131 #31   O11 #2      3.093   -0.030    0.076   -0.106    0.000  3.280  0.036 
 H131 #31   O14 #3      3.236   -0.036    0.043   -0.079    0.000  3.280  0.036 
 H131 #31   O15 #4      2.435    0.744    1.274   -0.530    0.000  3.325  0.035 
 H131 #31   C7 #11      3.873   -0.024    0.011   -0.035    0.000  3.599  0.028 
 H131 #31   C11 #14     2.716    0.445    0.806   -0.361    0.000  3.633  0.027 
 H131 #31   H121 #29    2.565    0.019    0.131   -0.112    0.000  2.970  0.022 
 H131 #31   H122 #30    3.100   -0.020    0.012   -0.033    0.000  2.970  0.022 
 H132 #32   O14 #3      2.607    0.240    0.560   -0.321    0.000  3.280  0.036 
 H132 #32   O15 #4      3.212   -0.034    0.055   -0.089    0.000  3.325  0.035 
 H132 #32   C11 #14     3.446   -0.024    0.054   -0.078    0.000  3.633  0.027 
 H132 #32   H121 #29    2.467    0.062    0.206   -0.144    0.000  2.970  0.022 
 H132 #32   H122 #30    2.568    0.018    0.129   -0.111    0.000  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


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

 New Subject Molecule:
                                                                       9832115521

 
 
 New Structure Name/Conformational Index: DADLAV

 RING  1 HAS   1 SUBRINGS
      PI PAIR ON SP2-N           3
 SUBRING  1 has  4 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>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 O1 #1         7    O2 #2         7    N1 #3        10    N2 #4        40
 C1 #5         3    C2 #6         2    C3 #7         2    C4 #8         2
 C5 #9         3    C6 #10        1    C7 #11        2    H1 #12       28
 H2 #13       28    H3 #14       28    H4 #15        5    H5 #16        5
 H6 #17        5    H7 #18        5    H8 #19        5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 O1 #1       O=CN   O2 #2       O=CR   N1 #3       NC=O   N2 #4       NC=C
 C1 #5       C=ON   C2 #6       C=C    C3 #7       C=C    C4 #8       C=C 
 C5 #9       C=OR   C6 #10      CR     C7 #11      C=C    H1 #12      HNCO
 H2 #13      HNCC   H3 #14      HNCC   H4 #15      HC     H5 #16      HC  
 H6 #17      HC     H7 #18      HC     H8 #19      HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 O1 #1     -0.570    O2 #2     -0.570    N1 #3     -0.539    N2 #4     -0.900
 C1 #5      0.616    C2 #6      0.114    C3 #7      0.014    C4 #8      0.109
 C5 #9      0.495    C6 #10     0.061    C7 #11    -0.300    H1 #12     0.370
 H2 #13     0.400    H3 #14     0.400    H4 #15     0.150    H5 #16     0.150
 H6 #17     0.000    H7 #18     0.000    H8 #19     0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 O1 #1      0.000    O2 #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    H1 #12     0.000
 H2 #13     0.000    H3 #14     0.000    H4 #15     0.000    H5 #16     0.000
 H6 #17     0.000    H7 #18     0.000    H8 #19     0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     31.84138
 
 Bond Stretching          0.82321
 Angle Bending           15.47597
 Out-of-Plane Bending    -1.04118
 Stretch-Bend            -0.10089
 Bond Torsion
     Rotatable Bonds      5.02777
     Ring Bonds           1.53579
     Total Torsion        6.56356
 Nonbonded
     vdW Repulsion       18.87058
     vdW Attraction     -13.00826
     Net vdW              5.86232
 Electrostatic            4.25838
 
     RMS gradient =  3.06E-02 Kcal/A
 OPTIMOL>  # anal
 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          7    3     0      1.217    1.222   -0.005     0.023    12.950
 O2 #2      C5 #9          7    3     0      1.232    1.222    0.010     0.094    12.950
 N1 #3      C1 #5         10    3     0      1.376    1.369    0.007     0.023     5.829
 N1 #3      C4 #8         10    2     0      1.361    1.362   -0.001     0.001     6.329
 N1 #3      H1 #12        10   28     0      1.009    1.015   -0.006     0.016     6.663
 N2 #4      C2 #6         40    2     0      1.375    1.370    0.005     0.011     6.110
 N2 #4      H2 #13        40   28     0      1.022    1.018    0.004     0.007     6.576
 N2 #4      H3 #14        40   28     0      1.021    1.018    0.003     0.003     6.576
 C1 #5      C2 #6          3    2     1      1.505    1.468    0.037     0.421     4.565
 C2 #6      C3 #7          2    2     0      1.344    1.333    0.011     0.078     9.505
 C3 #7      C4 #8          2    2     1      1.443    1.430    0.013     0.059     5.310
 C3 #7      C5 #9          2    3     1      1.478    1.468    0.010     0.030     4.565
 C4 #8      C7 #11         2    2     0      1.333    1.333    0.000     0.000     9.505
 C5 #9      C6 #10         3    1     0      1.505    1.492    0.013     0.053     4.190
 C6 #10     H6 #17         1    5     0      1.093    1.093    0.000     0.000     4.766
 C6 #10     H7 #18         1    5     0      1.094    1.093    0.001     0.000     4.766
 C6 #10     H8 #19         1    5     0      1.093    1.093    0.000     0.000     4.766
 C7 #11     H4 #15         2    5     0      1.086    1.083    0.003     0.003     5.170
 C7 #11     H5 #16         2    5     0      1.084    1.083    0.001     0.000     5.170

      TOTAL BOND STRAIN ENERGY =     0.8232


 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 #3      C4     3   10    2    0     111.530    120.703     -9.173      1.963      1.000
 C1   N1 #3      H1     3   10   28    0     122.045    120.277      1.768      0.039      0.575
 C4   N1 #3      H1     2   10   28    0     126.340    118.553      7.787      0.802      0.638
 C2   N2 #4      H2     2   40   28    0     111.929    111.053      0.876      0.013      0.767
 C2   N2 #4      H3     2   40   28    0     111.438    111.053      0.385      0.002      0.767
 H2   N2 #4      H3    28   40   28    0     112.822    109.160      3.662      0.160      0.560
 O1   C1 #5      N1     7    3   10    0     127.678    127.152      0.526      0.005      0.907
 O1   C1 #5      C2     7    3    2    1     126.038    122.623      3.415      0.234      0.936
 N1   C1 #5      C2    10    3    2    1     106.275    111.721     -5.446      0.703      1.042
 N2   C2 #6      C1    40    2    3    1     122.151    116.408      5.743      0.711      1.024
 N2   C2 #6      C3    40    2    2    0     132.998    126.830      6.168      0.617      0.773
 C1   C2 #6      C3     3    2    2    1     104.846    111.297     -6.451      0.520      0.545
 C2   C3 #7      C4     2    2    2    1     111.578    121.550     -9.972      1.742      0.747
 C2   C3 #7      C5     2    2    3    1     120.952    111.297      9.655      1.039      0.545
 C4   C3 #7      C5     2    2    3    2     127.463    118.456      9.007      1.488      0.893
 N1   C4 #8      C3    10    2    2    1     105.745    117.324    -11.579      3.259      1.026
 N1   C4 #8      C7    10    2    2    0     123.279    120.828      2.451      0.130      1.003
 C3   C4 #8      C7     2    2    2    1     130.949    121.550      9.399      1.352      0.747
 O2   C5 #9      C3     7    3    2    1     120.333    122.623     -2.290      0.109      0.936
 O2   C5 #9      C6     7    3    1    0     121.103    124.410     -3.307      0.230      0.938
 C3   C5 #9      C6     2    3    1    1     118.556    116.853      1.703      0.069      1.106
 C5   C6 #10     H6     3    1    5    0     111.299    108.385      2.914      0.119      0.650
 C5   C6 #10     H7     3    1    5    0     108.932    108.385      0.547      0.004      0.650
 C5   C6 #10     H8     3    1    5    0     109.577    108.385      1.192      0.020      0.650
 H6   C6 #10     H7     5    1    5    0     107.556    108.836     -1.280      0.019      0.516
 H6   C6 #10     H8     5    1    5    0     109.747    108.836      0.911      0.009      0.516
 H7   C6 #10     H8     5    1    5    0     109.694    108.836      0.858      0.008      0.516
 C4   C7 #11     H4     2    2    5    0     121.244    121.004      0.240      0.001      0.535
 C4   C7 #11     H5     2    2    5    0     122.442    121.004      1.438      0.024      0.535
 H4   C7 #11     H5     5    2    5    0     116.307    119.523     -3.216      0.085      0.365

     TOTAL ANGLE STRAIN ENERGY =    15.4760


 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 #3      C4     3   10    2    0     111.530     -9.173      0.007     -0.051      0.300
 C4   N1 #3      C1     2   10    3    0     111.530     -9.173     -0.001      0.010      0.300
 C1   N1 #3      H1     3   10   28    0     122.045      1.768      0.007      0.005      0.137
 H1   N1 #3      C1    28   10    3    0     122.045      1.768     -0.006     -0.002      0.066
 C4   N1 #3      H1     2   10   28    0     126.340      7.787     -0.001     -0.008      0.300
 H1   N1 #3      C4    28   10    2    0     126.340      7.787     -0.006     -0.011      0.100
 C2   N2 #4      H2     2   40   28    0     111.929      0.876      0.005      0.004      0.342
 H2   N2 #4      C2    28   40    2    0     111.929      0.876      0.004      0.001      0.156
 C2   N2 #4      H3     2   40   28    0     111.438      0.385      0.005      0.002      0.342
 H3   N2 #4      C2    28   40    2    0     111.438      0.385      0.003      0.000      0.156
 H2   N2 #4      H3    28   40   28    0     112.822      3.662      0.004      0.003      0.094
 H3   N2 #4      H2    28   40   28    0     112.822      3.662      0.003      0.002      0.094
 O1   C1 #5      N1     7    3   10    0     127.678      0.526     -0.005     -0.005      0.771
 N1   C1 #5      O1    10    3    7    0     127.678      0.526      0.007      0.003      0.353
 O1   C1 #5      C2     7    3    2    1     126.038      3.415     -0.005     -0.034      0.794
 C2   C1 #5      O1     2    3    7    1     126.038      3.415      0.037      0.068      0.214
 N1   C1 #5      C2    10    3    2    1     106.275     -5.446      0.007     -0.061      0.600
 C2   C1 #5      N1     2    3   10    1     106.275     -5.446      0.037     -0.151      0.298
 N2   C2 #6      C1    40    2    3    1     122.151      5.743      0.005      0.021      0.300
 C1   C2 #6      N2     3    2   40    1     122.151      5.743      0.037      0.161      0.300
 N2   C2 #6      C3    40    2    2    0     132.998      6.168      0.005      0.030      0.390
 C3   C2 #6      N2     2    2   40    0     132.998      6.168      0.011      0.048      0.289
 C1   C2 #6      C3     3    2    2    2     104.846     -6.451      0.037     -0.067      0.112
 C3   C2 #6      C1     2    2    3    2     104.846     -6.451      0.011     -0.027      0.155
 C2   C3 #7      C4     2    2    2    1     111.578     -9.972      0.011     -0.059      0.219
 C4   C3 #7      C2     2    2    2    1     111.578     -9.972      0.013     -0.079      0.250
 C2   C3 #7      C5     2    2    3    2     120.952      9.655      0.011      0.041      0.155
 C5   C3 #7      C2     3    2    2    2     120.952      9.655      0.010      0.026      0.112
 C4   C3 #7      C5     2    2    3    3     127.463      9.007      0.013      0.085      0.300
 C5   C3 #7      C4     3    2    2    3     127.463      9.007      0.010      0.066      0.300
 N1   C4 #8      C3    10    2    2    1     105.745    -11.579     -0.001      0.012      0.300
 C3   C4 #8      N1     2    2   10    1     105.745    -11.579      0.013     -0.110      0.300
 N1   C4 #8      C7    10    2    2    0     123.279      2.451     -0.001     -0.003      0.300
 C7   C4 #8      N1     2    2   10    0     123.279      2.451      0.000      0.000      0.300
 C3   C4 #8      C7     2    2    2    1     130.949      9.399      0.013      0.074      0.250
 C7   C4 #8      C3     2    2    2    1     130.949      9.399      0.000      0.001      0.219
 O2   C5 #9      C3     7    3    2    1     120.333     -2.290      0.010     -0.046      0.794
 C3   C5 #9      O2     2    3    7    1     120.333     -2.290      0.010     -0.012      0.214
 O2   C5 #9      C6     7    3    1    0     121.103     -3.307      0.010     -0.072      0.856
 C6   C5 #9      O2     1    3    7    0     121.103     -3.307      0.013     -0.017      0.154
 C3   C5 #9      C6     2    3    1    2     118.556      1.703      0.010      0.017      0.409
 C6   C5 #9      C3     1    3    2    2     118.556      1.703      0.013      0.014      0.246
 C5   C6 #10     H6     3    1    5    0     111.299      2.914      0.013      0.015      0.157
 H6   C6 #10     C5     5    1    3    0     111.299      2.914      0.000      0.000      0.115
 C5   C6 #10     H7     3    1    5    0     108.932      0.547      0.013      0.003      0.157
 H7   C6 #10     C5     5    1    3    0     108.932      0.547      0.001      0.000      0.115
 C5   C6 #10     H8     3    1    5    0     109.577      1.192      0.013      0.006      0.157
 H8   C6 #10     C5     5    1    3    0     109.577      1.192      0.000      0.000      0.115
 H6   C6 #10     H7     5    1    5    0     107.556     -1.280      0.000      0.000      0.115
 H7   C6 #10     H6     5    1    5    0     107.556     -1.280      0.001      0.000      0.115
 H6   C6 #10     H8     5    1    5    0     109.747      0.911      0.000      0.000      0.115
 H8   C6 #10     H6     5    1    5    0     109.747      0.911      0.000      0.000      0.115
 H7   C6 #10     H8     5    1    5    0     109.694      0.858      0.001      0.000      0.115
 H8   C6 #10     H7     5    1    5    0     109.694      0.858      0.000      0.000      0.115
 C4   C7 #11     H4     2    2    5    0     121.244      0.240      0.000      0.000      0.207
 H4   C7 #11     C4     5    2    2    0     121.244      0.240      0.003      0.000      0.157
 C4   C7 #11     H5     2    2    5    0     122.442      1.438      0.000      0.000      0.207
 H5   C7 #11     C4     5    2    2    0     122.442      1.438      0.001      0.001      0.157
 H4   C7 #11     H5     5    2    5    0     116.307     -3.216      0.003     -0.003      0.140
 H5   C7 #11     H4     5    2    5    0     116.307     -3.216      0.001     -0.001      0.140

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.1009


 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   H1 #12         3 10  2 28         2.674      -0.003     -0.020
 C1   N1   H1   C4 #8          3 10 28  2        -2.934      -0.004     -0.020
 C4   N1   H1   C1 #5          2 10 28  3         3.088      -0.004     -0.020
 C2   N2   H2   H3 #14         2 40 28 28       -47.691      -0.349     -0.007
 C2   N2   H3   H2 #13         2 40 28 28        47.478      -0.346     -0.007
 H2   N2   H3   C2 #6         28 40 28  2       -48.098      -0.355     -0.007
 O1   C1   N1   C2 #6          7  3 10  2        -1.043       0.003      0.116
 O1   C1   C2   N1 #3          7  3  2 10         1.021       0.003      0.116
 N1   C1   C2   O1 #1         10  3  2  7        -0.860       0.002      0.116
 N2   C2   C1   C3 #7         40  2  3  2        -0.724       0.000      0.020
 N2   C2   C3   C1 #5         40  2  2  3         0.838       0.000      0.020
 C1   C2   C3   N2 #4          3  2  2 40        -0.634       0.000      0.020
 C2   C3   C4   C5 #9          2  2  2  3         0.780       0.000      0.020
 C2   C3   C5   C4 #8          2  2  3  2        -0.845       0.000      0.020
 C4   C3   C5   C2 #6          2  2  3  2         0.913       0.000      0.020
 N1   C4   C3   C7 #11        10  2  2  2         1.400       0.001      0.020
 N1   C4   C7   C3 #7         10  2  2  2        -1.612       0.001      0.020
 C3   C4   C7   N1 #3          2  2  2 10         1.785       0.001      0.020
 O2   C5   C3   C6 #10         7  3  2  1         0.894       0.002      0.138
 O2   C5   C6   C3 #7          7  3  1  2        -0.901       0.002      0.138
 C3   C5   C6   O2 #2          2  3  1  7         0.878       0.002      0.138
 C4   C7   H4   H5 #16         2  2  5  5        -0.866       0.000      0.006
 C4   C7   H5   H4 #15         2  2  5  5         0.877       0.000      0.006
 H4   C7   H5   C4 #8          5  2  5  2        -0.826       0.000      0.006

     TOTAL OUT-OF-PLANE STRAIN ENERGY =    -1.0412


 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      N1 #3      C4        7   3  10   2     0     177.207     0.014   0.000   6.000   0.000
 O1   C1 #5      N1 #3      H1        7   3  10  28     0       0.362     0.981   1.435   4.975  -0.454
 O1   C1 #5      C2 #6      N2        7   3   2  40     1       1.629     0.002   0.000   2.500   0.000
 O1   C1 #5      C2 #6      C3        7   3   2   2     1    -177.622     0.004   0.362   1.978   0.000
 O2   C5 #9      C3 #7      C2        7   3   2   2     1     -46.776     1.355   0.362   1.978   0.000
 O2   C5 #9      C3 #7      C4        7   3   2   2     1     134.289     1.068   0.362   1.978   0.000
 O2   C5 #9      C6 #10     H6        7   3   1   5     0     161.261    -0.059   0.659  -1.407   0.308
 O2   C5 #9      C6 #10     H7        7   3   1   5     0      42.837    -0.021   0.659  -1.407   0.308
 O2   C5 #9      C6 #10     H8        7   3   1   5     0     -77.169    -0.877   0.659  -1.407   0.308
 N1   C1 #5      C2 #6      N2       10   3   2  40     1    -179.435     0.000   0.000   2.500   0.000
 N1   C1 #5      C2 #6      C3       10   3   2   2     1       1.314     0.475   0.095   1.583   0.380
 N1   C4 #8      C3 #7      C2       10   2   2   2     1      -0.495     0.000   0.000   1.800   0.000
 N1   C4 #8      C3 #7      C5       10   2   2   3     1     178.523     0.001   0.000   1.800   0.000
 N1   C4 #8      C7 #11     H4       10   2   2   5     0      -1.091     0.004   0.000  12.000   0.000
 N1   C4 #8      C7 #11     H5       10   2   2   5     0     177.883     0.016   0.000  12.000   0.000
 N2   C2 #6      C3 #7      C4       40   2   2   2     0    -179.635     0.000   0.000  12.000   0.000
 N2   C2 #6      C3 #7      C5       40   2   2   3     0       1.274     0.006   0.000  12.000   0.000
 C1   N1 #3      C4 #8      C3        3  10   2   2     2       1.399     0.004   0.000   6.000   0.000
 C1   N1 #3      C4 #8      C7        3  10   2   2     0    -176.926     0.017   0.000   6.000   0.000
 C1   C2 #6      N2 #4      H2        3   2  40  28     2    -151.479     0.821   0.000   3.600   0.000
 C1   C2 #6      N2 #4      H3        3   2  40  28     2     -24.087     0.600   0.000   3.600   0.000
 C1   C2 #6      C3 #7      C4        3   2   2   2     0      -0.502     0.001   0.000  12.000   0.000
 C1   C2 #6      C3 #7      C5        3   2   2   3     0    -179.593     0.001   0.000  12.000   0.000
 C2   C1 #5      N1 #3      C4        2   3  10   2     2      -1.706     0.005   0.000   6.000   0.000
 C2   C1 #5      N1 #3      H1        2   3  10  28     2    -178.551     0.005  -0.287   7.142   0.120
 C2   C3 #7      C4 #8      C7        2   2   2   2     1     177.651     0.006   0.094   1.621   0.877
 C2   C3 #7      C5 #9      C6        2   2   3   1     1     132.207     0.360  -0.325   1.553  -0.487
 C3   C2 #6      N2 #4      H2        2   2  40  28     0      27.531     0.503   0.000   3.756  -0.530
 C3   C2 #6      N2 #4      H3        2   2  40  28     0     154.923     0.477   0.000   3.756  -0.530
 C3   C4 #8      N1 #3      H1        2   2  10  28     2     178.080     0.007   0.000   6.000   0.000
 C3   C4 #8      C7 #11     H4        2   2   2   5     0    -178.957     0.004   0.000  12.000   0.000
 C3   C4 #8      C7 #11     H5        2   2   2   5     0       0.017     0.000   0.000  12.000   0.000
 C3   C5 #9      C6 #10     H6        2   3   1   5     2     -17.713     0.092   0.000   0.000   0.115
 C3   C5 #9      C6 #10     H7        2   3   1   5     2    -136.137     0.096   0.000   0.000   0.115
 C3   C5 #9      C6 #10     H8        2   3   1   5     2     103.857     0.096   0.000   0.000   0.115
 C4   C3 #7      C5 #9      C6        2   2   3   1     1     -46.728     0.493  -0.325   1.553  -0.487
 C5   C3 #7      C4 #8      C7        3   2   2   2     1      -3.331     0.006   0.000   1.800   0.000
 C7   C4 #8      N1 #3      H1        2   2  10  28     0      -0.245     0.000   0.000   6.000   0.000

   TOTAL TORSION STRAIN ENERGY =     6.5636


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

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    15.148     5.862    18.871   -13.008     4.258     5.028

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 N2 #4      O1 #1       2.958    0.453    1.068   -0.615   42.469  3.717  0.070 
 N2 #4      O2 #2       3.070    0.225    0.709   -0.484   54.597  3.717  0.070 
 N2 #4      N1 #3       3.613   -0.051    0.183   -0.234   32.982  3.890  0.072 
 C1 #5      O2 #2       4.309   -0.043    0.012   -0.055  -26.730  3.776  0.066 
 C2 #6      O2 #2       2.928    0.989    1.789   -0.800   -5.454  3.916  0.061 
 C3 #7      O1 #1       3.434    0.023    0.309   -0.286   -0.587  3.916  0.061 
 C4 #8      O1 #1       3.439    0.020    0.304   -0.284   -4.435  3.916  0.061 
 C4 #8      O2 #2       3.607   -0.037    0.171   -0.208   -4.232  3.916  0.061 
 C4 #8      N2 #4       3.663   -0.022    0.242   -0.264   -6.581  4.055  0.068 
 C5 #9      N1 #3       3.675   -0.052    0.166   -0.219  -17.822  3.938  0.070 
 C5 #9      N2 #4       3.053    0.685    1.412   -0.726  -35.731  3.938  0.070 
 C5 #9      C1 #5       3.689   -0.046    0.178   -0.224   20.282  3.984  0.068 
 C6 #10     N1 #3       4.445   -0.047    0.013   -0.061   -2.429  3.914  0.070 
 C6 #10     N2 #4       4.313   -0.054    0.020   -0.074   -4.179  3.914  0.070 
 C6 #10     C2 #6       3.670   -0.018    0.246   -0.263    0.467  4.075  0.067 
 C6 #10     C4 #8       3.231    0.460    1.060   -0.600    0.505  4.075  0.067 
 C7 #11     O2 #2       4.247   -0.050    0.021   -0.071   13.215  3.916  0.061 
 C7 #11     C1 #5       3.532    0.062    0.413   -0.350  -12.840  4.095  0.067 
 C7 #11     C2 #6       3.604    0.073    0.436   -0.363   -2.339  4.193  0.068 
 C7 #11     C5 #9       3.220    0.529    1.165   -0.637  -11.301  4.095  0.067 
 C7 #11     C6 #10      3.363    0.218    0.681   -0.463   -1.780  4.075  0.067 
 H1 #12     C2 #6       3.277   -0.030    0.051   -0.080    3.169  3.403  0.031 
 H1 #12     C3 #7       3.220   -0.027    0.063   -0.090    0.406  3.403  0.031 
 H1 #12     C7 #11      2.707    0.205    0.482   -0.276  -10.027  3.403  0.031 
 H2 #13     O2 #2       2.423   -0.019    0.021   -0.040  -30.618  2.443  0.019 
 H2 #13     C1 #5       3.345   -0.032    0.027   -0.060   18.066  3.299  0.033 
 H2 #13     C3 #7       2.712    0.199    0.471   -0.273    0.519  3.403  0.031 
 H2 #13     C5 #9       2.790    0.059    0.254   -0.195   23.130  3.299  0.033 
 H3 #14     C1 #5       2.610    0.234    0.533   -0.299   23.054  3.299  0.033 
 H3 #14     C3 #7       3.265   -0.029    0.053   -0.082    0.433  3.403  0.031 
 H4 #15     N1 #3       2.651    0.513    0.916   -0.403   -7.454  3.563  0.030 
 H4 #15     C3 #7       3.485   -0.014    0.071   -0.085    0.152  3.793  0.025 
 H4 #15     H1 #12      2.566   -0.012    0.061   -0.073    7.044  2.792  0.021 
 H5 #16     N1 #3       3.361   -0.025    0.062   -0.087   -5.904  3.563  0.030 
 H5 #16     C3 #7       2.865    0.348    0.650   -0.302    0.185  3.793  0.025 
 H5 #16     C5 #9       3.035    0.069    0.245   -0.177    7.986  3.633  0.027 
 H5 #16     C6 #10      2.849    0.199    0.455   -0.256    1.048  3.599  0.028 
 H6 #17     O2 #2       3.261   -0.036    0.039   -0.075    0.000  3.280  0.036 
 H6 #17     C2 #6       3.703   -0.024    0.033   -0.057    0.000  3.793  0.025 
 H6 #17     C3 #7       2.648    0.896    1.396   -0.501    0.000  3.793  0.025 
 H6 #17     C4 #8       2.992    0.185    0.414   -0.229    0.000  3.793  0.025 
 H6 #17     C7 #11      3.067    0.121    0.316   -0.195    0.000  3.793  0.025 
 H6 #17     H5 #16      2.719   -0.012    0.065   -0.077    0.000  2.970  0.022 
 H7 #18     O2 #2       2.611    0.234    0.552   -0.318    0.000  3.280  0.036 
 H7 #18     C3 #7       3.359    0.003    0.111   -0.109    0.000  3.793  0.025 
 H8 #19     O2 #2       2.825    0.036    0.227   -0.191    0.000  3.280  0.036 
 H8 #19     C3 #7       3.167    0.062    0.221   -0.159    0.000  3.793  0.025 
 H8 #19     C4 #8       3.548   -0.019    0.057   -0.076    0.000  3.793  0.025 
 H8 #19     C7 #11      3.306    0.014    0.134   -0.120    0.000  3.793  0.025 
 H8 #19     H5 #16      2.492    0.048    0.183   -0.135    0.000  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


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

 New Subject Molecule:
                                                                       9832115521

 
 
 New Structure Name/Conformational Index: DADLEZ

 RING  1 HAS   1 SUBRINGS
       PI PAIR ON O OR S           1
 SUBRING  1 has  4 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>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 O1 #1         6    C1 #2         3    C2 #3         2    C3 #4         2
 C4 #5         2    N1 #6         9    N2 #7        40    C5 #8         3
 O2 #9         7    C6 #10        2    C7 #11        1    H1 #12        5
 H2 #13        5    H3 #14        5    H4 #15       28    H5 #16       28
 H6 #17        5    H7 #18        5    H8 #19       27
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 O1 #1       OC=C   C1 #2       C=N    C2 #3       C=C    C3 #4       C=C 
 C4 #5       C=C    N1 #6       N=C    N2 #7       NC=C   C5 #8       C=OR
 O2 #9       O=CR   C6 #10      C=C    C7 #11      CR     H1 #12      HC  
 H2 #13      HC     H3 #14      HC     H4 #15      HNCC   H5 #16      HNCC
 H6 #17      HC     H7 #18      HC     H8 #19      HN=C
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 O1 #1     -0.227    C1 #2      0.586    C2 #3      0.114    C3 #4      0.014
 C4 #5      0.077    N1 #6     -0.850    N2 #7     -0.900    C5 #8      0.495
 O2 #9     -0.570    C6 #10    -0.300    C7 #11     0.061    H1 #12     0.000
 H2 #13     0.000    H3 #14     0.000    H4 #15     0.400    H5 #16     0.400
 H6 #17     0.150    H7 #18     0.150    H8 #19     0.400
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 O1 #1      0.000    C1 #2      0.000    C2 #3      0.000    C3 #4      0.000
 C4 #5      0.000    N1 #6      0.000    N2 #7      0.000    C5 #8      0.000
 O2 #9      0.000    C6 #10     0.000    C7 #11     0.000    H1 #12     0.000
 H2 #13     0.000    H3 #14     0.000    H4 #15     0.000    H5 #16     0.000
 H6 #17     0.000    H7 #18     0.000    H8 #19     0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     39.20451
 
 Bond Stretching          0.41773
 Angle Bending           11.49918
 Out-of-Plane Bending    -1.03154
 Stretch-Bend             0.05507
 Bond Torsion
     Rotatable Bonds      5.24728
     Ring Bonds          -0.04464
     Total Torsion        5.20264
 Nonbonded
     vdW Repulsion       18.78903
     vdW Attraction     -12.89212
     Net vdW              5.89691
 Electrostatic           17.16452
 
     RMS gradient =  2.57E-02 Kcal/A
 OPTIMOL>  # anal
 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          6    3     0      1.364    1.355    0.009     0.030     5.801
 O1 #1      C4 #5          6    2     0      1.392    1.373    0.019     0.141     5.520
 C1 #2      C2 #3          3    2     1      1.478    1.468    0.010     0.031     4.565
 C1 #2      N1 #6          3    9     0      1.287    1.290   -0.003     0.009    10.077
 C2 #3      C3 #4          2    2     0      1.329    1.333   -0.004     0.014     9.505
 C2 #3      N2 #7          2   40     0      1.373    1.370    0.003     0.003     6.110
 C3 #4      C4 #5          2    2     1      1.427    1.430   -0.003     0.004     5.310
 C3 #4      C5 #8          2    3     1      1.476    1.468    0.008     0.021     4.565
 C4 #5      C6 #10         2    2     0      1.336    1.333    0.003     0.006     9.505
 N1 #6      H8 #19         9   27     0      1.026    1.026    0.000     0.000     6.230
 N2 #7      H4 #15        40   28     0      1.021    1.018    0.003     0.005     6.576
 N2 #7      H5 #16        40   28     0      1.022    1.018    0.004     0.007     6.576
 C5 #8      O2 #9          3    7     0      1.232    1.222    0.010     0.089    12.950
 C5 #8      C7 #11         3    1     0      1.506    1.492    0.014     0.054     4.190
 C6 #10     H6 #17         2    5     0      1.084    1.083    0.001     0.000     5.170
 C6 #10     H7 #18         2    5     0      1.086    1.083    0.003     0.004     5.170
 C7 #11     H1 #12         1    5     0      1.093    1.093    0.000     0.000     4.766
 C7 #11     H2 #13         1    5     0      1.094    1.093    0.001     0.000     4.766
 C7 #11     H3 #14         1    5     0      1.093    1.093    0.000     0.000     4.766

      TOTAL BOND STRAIN ENERGY =     0.4177


 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      C4     3    6    2    0     104.010     98.438      5.572      0.439      0.671
 O1   C1 #2      C2     6    3    2    1     112.216    106.510      5.706      0.639      0.932
 O1   C1 #2      N1     6    3    9    0     121.131    119.478      1.653      0.075      1.275
 C2   C1 #2      N1     2    3    9    1     126.650    122.253      4.397      0.341      0.831
 C1   C2 #3      C3     3    2    2    1     103.638    111.297     -7.659      0.738      0.545
 C1   C2 #3      N2     3    2   40    1     122.305    116.408      5.897      0.748      1.024
 C3   C2 #3      N2     2    2   40    0     134.049    126.830      7.219      0.839      0.773
 C2   C3 #4      C4     2    2    2    1     110.195    121.550    -11.355      2.279      0.747
 C2   C3 #4      C5     2    2    3    1     121.506    111.297     10.209      1.157      0.545
 C4   C3 #4      C5     2    2    3    2     128.291    118.456      9.835      1.763      0.893
 O1   C4 #5      C3     6    2    2    1     109.861    114.538     -4.677      0.596      1.204
 O1   C4 #5      C6     6    2    2    0     120.811    121.267     -0.456      0.005      1.117
 C3   C4 #5      C6     2    2    2    1     129.288    121.550      7.738      0.928      0.747
 C1   N1 #6      H8     3    9   27    0     107.127    108.779     -1.652      0.049      0.818
 C2   N2 #7      H4     2   40   28    0     112.210    111.053      1.157      0.022      0.767
 C2   N2 #7      H5     2   40   28    0     110.978    111.053     -0.075      0.000      0.767
 H4   N2 #7      H5    28   40   28    0     113.031    109.160      3.871      0.179      0.560
 C3   C5 #8      O2     2    3    7    1     120.282    122.623     -2.341      0.114      0.936
 C3   C5 #8      C7     2    3    1    1     118.544    116.853      1.691      0.069      1.106
 O2   C5 #8      C7     7    3    1    0     121.166    124.410     -3.244      0.221      0.938
 C4   C6 #10     H6     2    2    5    0     123.074    121.004      2.070      0.050      0.535
 C4   C6 #10     H7     2    2    5    0     120.129    121.004     -0.875      0.009      0.535
 H6   C6 #10     H7     5    2    5    0     116.788    119.523     -2.735      0.061      0.365
 C5   C7 #11     H1     3    1    5    0     111.305    108.385      2.920      0.119      0.650
 C5   C7 #11     H2     3    1    5    0     108.938    108.385      0.553      0.004      0.650
 C5   C7 #11     H3     3    1    5    0     109.558    108.385      1.173      0.019      0.650
 H1   C7 #11     H2     5    1    5    0     107.602    108.836     -1.234      0.017      0.516
 H1   C7 #11     H3     5    1    5    0     109.672    108.836      0.836      0.008      0.516
 H2   C7 #11     H3     5    1    5    0     109.732    108.836      0.896      0.009      0.516

     TOTAL ANGLE STRAIN ENERGY =    11.4992


 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      C4     3    6    2    0     104.010      5.572      0.009      0.006      0.052
 C4   O1 #1      C1     2    6    3    0     104.010      5.572      0.019     -0.061     -0.228
 O1   C1 #2      C2     6    3    2    1     112.216      5.706      0.009      0.058      0.473
 C2   C1 #2      O1     2    3    6    1     112.216      5.706      0.010      0.060      0.429
 O1   C1 #2      N1     6    3    9    0     121.131      1.653      0.009      0.011      0.300
 N1   C1 #2      O1     9    3    6    0     121.131      1.653     -0.003     -0.004      0.300
 C2   C1 #2      N1     2    3    9    1     126.650      4.397      0.010      0.024      0.227
 N1   C1 #2      C2     9    3    2    1     126.650      4.397     -0.003     -0.023      0.610
 C1   C2 #3      C3     3    2    2    2     103.638     -7.659      0.010     -0.021      0.112
 C3   C2 #3      C1     2    2    3    2     103.638     -7.659     -0.004      0.013      0.155
 C1   C2 #3      N2     3    2   40    1     122.305      5.897      0.010      0.043      0.300
 N2   C2 #3      C1    40    2    3    1     122.305      5.897      0.003      0.011      0.300
 C3   C2 #3      N2     2    2   40    0     134.049      7.219     -0.004     -0.023      0.289
 N2   C2 #3      C3    40    2    2    0     134.049      7.219      0.003      0.018      0.390
 C2   C3 #4      C4     2    2    2    1     110.195    -11.355     -0.004      0.028      0.219
 C4   C3 #4      C2     2    2    2    1     110.195    -11.355     -0.003      0.023      0.250
 C2   C3 #4      C5     2    2    3    2     121.506     10.209     -0.004     -0.018      0.155
 C5   C3 #4      C2     3    2    2    2     121.506     10.209      0.008      0.023      0.112
 C4   C3 #4      C5     2    2    3    3     128.291      9.835     -0.003     -0.024      0.300
 C5   C3 #4      C4     3    2    2    3     128.291      9.835      0.008      0.060      0.300
 O1   C4 #5      C3     6    2    2    1     109.861     -4.677      0.019     -0.068      0.300
 C3   C4 #5      O1     2    2    6    1     109.861     -4.677     -0.003      0.011      0.300
 O1   C4 #5      C6     6    2    2    0     120.811     -0.456      0.019     -0.013      0.576
 C6   C4 #5      O1     2    2    6    0     120.811     -0.456      0.003      0.000      0.118
 C3   C4 #5      C6     2    2    2    1     129.288      7.738     -0.003     -0.015      0.250
 C6   C4 #5      C3     2    2    2    1     129.288      7.738      0.003      0.012      0.219
 C1   N1 #6      H8     3    9   27    0     107.127     -1.652     -0.003      0.007      0.464
 H8   N1 #6      C1    27    9    3    0     107.127     -1.652      0.000      0.000      0.222
 C2   N2 #7      H4     2   40   28    0     112.210      1.157      0.003      0.002      0.342
 H4   N2 #7      C2    28   40    2    0     112.210      1.157      0.003      0.001      0.156
 C2   N2 #7      H5     2   40   28    0     110.978     -0.075      0.003      0.000      0.342
 H5   N2 #7      C2    28   40    2    0     110.978     -0.075      0.004      0.000      0.156
 H4   N2 #7      H5    28   40   28    0     113.031      3.871      0.003      0.003      0.094
 H5   N2 #7      H4    28   40   28    0     113.031      3.871      0.004      0.004      0.094
 C3   C5 #8      O2     2    3    7    1     120.282     -2.341      0.008     -0.010      0.214
 O2   C5 #8      C3     7    3    2    1     120.282     -2.341      0.010     -0.046      0.794
 C3   C5 #8      C7     2    3    1    2     118.544      1.691      0.008      0.014      0.409
 C7   C5 #8      C3     1    3    2    2     118.544      1.691      0.014      0.014      0.246
 O2   C5 #8      C7     7    3    1    0     121.166     -3.244      0.010     -0.069      0.856
 C7   C5 #8      O2     1    3    7    0     121.166     -3.244      0.014     -0.017      0.154
 C4   C6 #10     H6     2    2    5    0     123.074      2.070      0.003      0.003      0.207
 H6   C6 #10     C4     5    2    2    0     123.074      2.070      0.001      0.000      0.157
 C4   C6 #10     H7     2    2    5    0     120.129     -0.875      0.003     -0.001      0.207
 H7   C6 #10     C4     5    2    2    0     120.129     -0.875      0.003     -0.001      0.157
 H6   C6 #10     H7     5    2    5    0     116.788     -2.735      0.001     -0.001      0.140
 H7   C6 #10     H6     5    2    5    0     116.788     -2.735      0.003     -0.003      0.140
 C5   C7 #11     H1     3    1    5    0     111.305      2.920      0.014      0.016      0.157
 H1   C7 #11     C5     5    1    3    0     111.305      2.920      0.000      0.000      0.115
 C5   C7 #11     H2     3    1    5    0     108.938      0.553      0.014      0.003      0.157
 H2   C7 #11     C5     5    1    3    0     108.938      0.553      0.001      0.000      0.115
 C5   C7 #11     H3     3    1    5    0     109.558      1.173      0.014      0.006      0.157
 H3   C7 #11     C5     5    1    3    0     109.558      1.173      0.000      0.000      0.115
 H1   C7 #11     H2     5    1    5    0     107.602     -1.234      0.000      0.000      0.115
 H2   C7 #11     H1     5    1    5    0     107.602     -1.234      0.001      0.000      0.115
 H1   C7 #11     H3     5    1    5    0     109.672      0.836      0.000      0.000      0.115
 H3   C7 #11     H1     5    1    5    0     109.672      0.836      0.000      0.000      0.115
 H2   C7 #11     H3     5    1    5    0     109.732      0.896      0.001      0.000      0.115
 H3   C7 #11     H2     5    1    5    0     109.732      0.896      0.000      0.000      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.0551


 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   C2   N1 #6          6  3  2  9         0.523       0.001      0.130
 O1   C1   N1   C2 #3          6  3  9  2        -0.566       0.001      0.130
 C2   C1   N1   O1 #1          2  3  9  6         0.604       0.001      0.130
 C1   C2   C3   N2 #7          3  2  2 40         0.768       0.000      0.020
 C1   C2   N2   C3 #4          3  2 40  2        -0.883       0.000      0.020
 C3   C2   N2   C1 #2          2  2 40  3         1.038       0.000      0.020
 C2   C3   C4   C5 #8          2  2  2  3        -0.817       0.000      0.020
 C2   C3   C5   C4 #5          2  2  3  2         0.899       0.000      0.020
 C4   C3   C5   C2 #3          2  2  3  2        -0.977       0.000      0.020
 O1   C4   C3   C6 #10         6  2  2  2        -1.799       0.001      0.020
 O1   C4   C6   C3 #4          6  2  2  2         1.970       0.002      0.020
 C3   C4   C6   O1 #1          2  2  2  6        -2.186       0.002      0.020
 C2   N2   H4   H5 #16         2 40 28 28        47.773      -0.350     -0.007
 C2   N2   H5   H4 #15         2 40 28 28       -47.241      -0.342     -0.007
 H4   N2   H5   C2 #3         28 40 28  2        48.153      -0.356     -0.007
 C3   C5   O2   C7 #11         2  3  7  1         0.852       0.002      0.138
 C3   C5   C7   O2 #9          2  3  1  7        -0.837       0.002      0.138
 O2   C5   C7   C3 #4          7  3  1  2         0.859       0.002      0.138
 C4   C6   H6   H7 #18         2  2  5  5        -0.965       0.000      0.006
 C4   C6   H7   H6 #17         2  2  5  5         0.935       0.000      0.006
 H6   C6   H7   C4 #5          5  2  5  2        -0.906       0.000      0.006

     TOTAL OUT-OF-PLANE STRAIN ENERGY =    -1.0315


 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      C2 #3      C3        6   3   2   2     1      -2.392    -0.140  -0.143   1.466   0.000
 O1   C1 #2      C2 #3      N2        6   3   2  40     1     178.516     0.002   0.000   2.500   0.000
 O1   C1 #2      N1 #6      H8        6   3   9  27     0      -0.622     0.002   0.000  16.000   0.000
 O1   C4 #5      C3 #4      C2        6   2   2   2     1       0.968     0.001   0.000   1.800   0.000
 O1   C4 #5      C3 #4      C5        6   2   2   3     1    -177.991     0.002   0.000   1.800   0.000
 O1   C4 #5      C6 #10     H6        6   2   2   5     0    -177.629     0.021   0.000  12.000   0.000
 O1   C4 #5      C6 #10     H7        6   2   2   5     0       1.255     0.006   0.000  12.000   0.000
 C1   O1 #1      C4 #5      C3        3   6   2   2     2      -2.366     0.006   0.000   3.600   0.000
 C1   O1 #1      C4 #5      C6        3   6   2   2     0     175.540     0.009  -1.712   2.596  -0.330
 C1   C2 #3      C3 #4      C4        3   2   2   2     0       0.784     0.002   0.000  12.000   0.000
 C1   C2 #3      C3 #4      C5        3   2   2   3     0     179.826     0.000   0.000  12.000   0.000
 C1   C2 #3      N2 #7      H4        3   2  40  28     2     149.463     0.929   0.000   3.600   0.000
 C1   C2 #3      N2 #7      H5        3   2  40  28     2      21.936     0.502   0.000   3.600   0.000
 C2   C1 #2      O1 #1      C4        2   3   6   2     2       2.917     0.014   0.000   5.500   0.000
 C2   C1 #2      N1 #6      H8        2   3   9  27     0    -179.916     0.000   0.000  16.000   0.000
 C2   C3 #4      C4 #5      C6        2   2   2   2     1    -176.708     0.012   0.094   1.621   0.877
 C2   C3 #4      C5 #8      O2        2   2   3   7     1      48.118     1.398   0.362   1.978   0.000
 C2   C3 #4      C5 #8      C7        2   2   3   1     1    -130.912     0.383  -0.325   1.553  -0.487
 C3   C2 #3      C1 #2      N1        2   2   3   9     1     176.955     0.008   0.296   1.514   0.481
 C3   C2 #3      N2 #7      H4        2   2  40  28     0     -29.308     0.625   0.000   3.756  -0.530
 C3   C2 #3      N2 #7      H5        2   2  40  28     0    -156.836     0.409   0.000   3.756  -0.530
 C3   C4 #5      C6 #10     H6        2   2   2   5     0      -0.174     0.000   0.000  12.000   0.000
 C3   C4 #5      C6 #10     H7        2   2   2   5     0     178.709     0.006   0.000  12.000   0.000
 C3   C5 #8      C7 #11     H1        2   3   1   5     2      16.620     0.095   0.000   0.000   0.115
 C3   C5 #8      C7 #11     H2        2   3   1   5     2     135.107     0.098   0.000   0.000   0.115
 C3   C5 #8      C7 #11     H3        2   3   1   5     2    -104.847     0.098   0.000   0.000   0.115
 C4   O1 #1      C1 #2      N1        2   6   3   9     0    -176.471     0.021   0.000   5.500   0.000
 C4   C3 #4      C2 #3      N2        2   2   2  40     0     179.715     0.000   0.000  12.000   0.000
 C4   C3 #4      C5 #8      O2        2   2   3   7     1    -133.028     1.115   0.362   1.978   0.000
 C4   C3 #4      C5 #8      C7        2   2   3   1     1      47.942     0.538  -0.325   1.553  -0.487
 N1   C1 #2      C2 #3      N2        9   3   2  40     1      -2.136     0.003   0.000   2.500   0.000
 N2   C2 #3      C3 #4      C5       40   2   2   3     0      -1.243     0.006   0.000  12.000   0.000
 C5   C3 #4      C4 #5      C6        3   2   2   2     1       4.333     0.010   0.000   1.800   0.000
 O2   C5 #8      C7 #11     H1        7   3   1   5     0    -162.402    -0.052   0.659  -1.407   0.308
 O2   C5 #8      C7 #11     H2        7   3   1   5     0     -43.915    -0.059   0.659  -1.407   0.308
 O2   C5 #8      C7 #11     H3        7   3   1   5     0      76.131    -0.866   0.659  -1.407   0.308

   TOTAL TORSION STRAIN ENERGY =     5.2026


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

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    28.309     5.897    18.789   -12.892    17.165     5.247

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 N1 #6      C3 #4       3.456    0.068    0.420   -0.352   -0.870  4.015  0.066 
 N1 #6      C4 #5       3.406    0.110    0.496   -0.387   -4.698  4.015  0.066 
 N2 #7      O1 #1       3.647   -0.070    0.099   -0.168   13.744  3.742  0.071 
 N2 #7      C4 #5       3.621   -0.006    0.278   -0.284   -4.683  4.055  0.068 
 N2 #7      N1 #6       2.982    0.690    1.432   -0.742   62.833  3.841  0.072 
 C5 #8      O1 #1       3.743   -0.067    0.081   -0.148   -7.362  3.799  0.067 
 C5 #8      C1 #2       3.641   -0.035    0.209   -0.244   19.545  3.984  0.068 
 C5 #8      N2 #7       3.066    0.641    1.347   -0.706  -35.575  3.938  0.070 
 O2 #9      C1 #2       4.273   -0.045    0.013   -0.058  -25.641  3.776  0.066 
 O2 #9      C2 #3       2.932    0.968    1.760   -0.792   -5.446  3.916  0.061 
 O2 #9      C4 #5       3.592   -0.034    0.180   -0.214   -2.990  3.916  0.061 
 O2 #9      N2 #7       3.108    0.170    0.617   -0.447   53.940  3.717  0.070 
 C6 #10     C1 #2       3.447    0.137    0.547   -0.410  -12.510  4.095  0.067 
 C6 #10     C2 #3       3.558    0.112    0.506   -0.395   -2.369  4.193  0.068 
 C6 #10     N1 #6       4.616   -0.042    0.011   -0.053   18.148  4.015  0.066 
 C6 #10     C5 #8       3.191    0.609    1.284   -0.675  -11.403  4.095  0.067 
 C6 #10     O2 #9       4.204   -0.052    0.024   -0.076   13.349  3.916  0.061 
 C7 #11     C2 #3       3.653   -0.012    0.259   -0.271    0.469  4.075  0.067 
 C7 #11     C4 #5       3.241    0.437    1.025   -0.588    0.354  4.075  0.067 
 C7 #11     N2 #7       4.314   -0.054    0.020   -0.074   -4.178  3.914  0.070 
 C7 #11     C6 #10      3.361    0.221    0.687   -0.465   -1.782  4.075  0.067 
 H1 #12     C2 #3       3.681   -0.024    0.036   -0.060    0.000  3.793  0.025 
 H1 #12     C3 #4       2.644    0.910    1.415   -0.505    0.000  3.793  0.025 
 H1 #12     C4 #5       3.001    0.176    0.401   -0.225    0.000  3.793  0.025 
 H1 #12     O2 #9       3.263   -0.036    0.039   -0.075    0.000  3.280  0.036 
 H1 #12     C6 #10      3.073    0.117    0.309   -0.193    0.000  3.793  0.025 
 H2 #13     C3 #4       3.352    0.004    0.114   -0.110    0.000  3.793  0.025 
 H2 #13     O2 #9       2.617    0.225    0.537   -0.313    0.000  3.280  0.036 
 H3 #14     C3 #4       3.172    0.059    0.216   -0.157    0.000  3.793  0.025 
 H3 #14     C4 #5       3.573   -0.020    0.052   -0.073    0.000  3.793  0.025 
 H3 #14     O2 #9       2.819    0.039    0.233   -0.194    0.000  3.280  0.036 
 H3 #14     C6 #10      3.314    0.012    0.130   -0.118    0.000  3.793  0.025 
 H4 #15     C1 #2       3.314   -0.033    0.031   -0.064   17.343  3.299  0.033 
 H4 #15     C3 #4       2.725    0.183    0.448   -0.265    0.517  3.403  0.031 
 H4 #15     C5 #8       2.833    0.036    0.212   -0.176   22.784  3.299  0.033 
 H4 #15     O2 #9       2.489   -0.019    0.015   -0.034  -29.825  2.443  0.019 
 H5 #16     C1 #2       2.579    0.283    0.607   -0.323   22.191  3.299  0.033 
 H5 #16     C3 #4       3.253   -0.029    0.055   -0.084    0.434  3.403  0.031 
 H5 #16     N1 #6       2.611   -0.017    0.014   -0.031  -42.423  2.561  0.018 
 H6 #17     O1 #1       3.376   -0.035    0.029   -0.064   -2.472  3.325  0.035 
 H6 #17     C3 #4       2.837    0.396    0.717   -0.322    0.186  3.793  0.025 
 H6 #17     C5 #8       3.002    0.088    0.277   -0.190    8.072  3.633  0.027 
 H6 #17     C7 #11      2.854    0.194    0.447   -0.253    1.046  3.599  0.028 
 H6 #17     H1 #12      2.741   -0.014    0.059   -0.073    0.000  2.970  0.022 
 H6 #17     H3 #14      2.503    0.043    0.174   -0.131    0.000  2.970  0.022 
 H7 #18     O1 #1       2.607    0.291    0.633   -0.342   -3.187  3.325  0.035 
 H7 #18     C1 #2       3.901   -0.024    0.011   -0.034    7.384  3.633  0.027 
 H7 #18     C3 #4       3.454   -0.011    0.079   -0.090    0.154  3.793  0.025 
 H8 #19     O1 #1       2.301   -0.014    0.046   -0.060   -9.605  2.469  0.019 
 H8 #19     C2 #3       3.286   -0.030    0.049   -0.079    3.417  3.403  0.031 
 H8 #19     C4 #5       3.630   -0.027    0.014   -0.041    2.769  3.403  0.031 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


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

 New Subject Molecule:
                                                                       9832115521

 
 
 New Structure Name/Conformational Index: DAFKIE

 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>  # 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         1    C8 #8         1
 N1 #9         9    N2 #10        9    N3 #11       10    H2 #12        5
 H3 #13        5    H5 #14        5    H6 #15        5    H71 #16       5
 H72 #17       5    H73 #18       5    H81 #19       5    H82 #20       5
 H83 #21       5    H31 #22      28
 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       CR     C8 #8       CR  
 N1 #9       N=N    N2 #10      N=N    N3 #11      NN=N   H2 #12      HC  
 H3 #13      HC     H5 #14      HC     H6 #15      HC     H71 #16     HC  
 H72 #17     HC     H73 #18     HC     H81 #19     HC     H82 #20     HC  
 H83 #21     HC     H31 #22     HNNN
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 C1 #1      0.179    C2 #2     -0.150    C3 #3     -0.150    C4 #4     -0.143
 C5 #5     -0.150    C6 #6     -0.150    C7 #7      0.143    C8 #8      0.300
 N1 #9     -0.179    N2 #10    -0.062    N3 #11    -0.608    H2 #12     0.150
 H3 #13     0.150    H5 #14     0.150    H6 #15     0.150    H71 #16    0.000
 H72 #17    0.000    H73 #18    0.000    H81 #19    0.000    H82 #20    0.000
 H83 #21    0.000    H31 #22    0.370
 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    C8 #8      0.000
 N1 #9      0.000    N2 #10     0.000    N3 #11     0.000    H2 #12     0.000
 H3 #13     0.000    H5 #14     0.000    H6 #15     0.000    H71 #16    0.000
 H72 #17    0.000    H73 #18    0.000    H81 #19    0.000    H82 #20    0.000
 H83 #21    0.000    H31 #22    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     18.68792
 
 Bond Stretching          1.69342
 Angle Bending            1.92355
 Out-of-Plane Bending    -1.44998
 Stretch-Bend             0.03466
 Bond Torsion
     Rotatable Bonds      4.01604
     Ring Bonds           0.06460
     Total Torsion        4.08064
 Nonbonded
     vdW Repulsion       37.78493
     vdW Attraction     -17.74822
     Net vdW             20.03671
 Electrostatic           -7.63109
 
     RMS gradient =  1.35E-02 Kcal/A
 OPTIMOL>  # anal
 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      1.398    1.374    0.024     0.218     5.573
 C1 #1      C6 #6         37   37     0      1.399    1.374    0.025     0.243     5.573
 C1 #1      N1 #9         37    9     1      1.405    1.393    0.012     0.057     5.529
 C2 #2      C3 #3         37   37     0      1.398    1.374    0.024     0.217     5.573
 C2 #2      H2 #12        37    5     0      1.087    1.084    0.003     0.003     5.306
 C3 #3      C4 #4         37   37     0      1.400    1.374    0.026     0.259     5.573
 C3 #3      H3 #13        37    5     0      1.088    1.084    0.004     0.005     5.306
 C4 #4      C5 #5         37   37     0      1.400    1.374    0.026     0.255     5.573
 C4 #4      C7 #7         37    1     0      1.500    1.486    0.014     0.069     4.957
 C5 #5      C6 #6         37   37     0      1.398    1.374    0.024     0.213     5.573
 C5 #5      H5 #14        37    5     0      1.088    1.084    0.004     0.005     5.306
 C6 #6      H6 #15        37    5     0      1.087    1.084    0.003     0.003     5.306
 C7 #7      H71 #16        1    5     0      1.095    1.093    0.002     0.001     4.766
 C7 #7      H72 #17        1    5     0      1.094    1.093    0.001     0.001     4.766
 C7 #7      H73 #18        1    5     0      1.095    1.093    0.002     0.001     4.766
 C8 #8      N3 #11         1   10     0      1.446    1.436    0.010     0.034     4.664
 C8 #8      H81 #19        1    5     0      1.093    1.093    0.000     0.000     4.766
 C8 #8      H82 #20        1    5     0      1.093    1.093    0.000     0.000     4.766
 C8 #8      H83 #21        1    5     0      1.093    1.093    0.000     0.000     4.766
 N1 #9      N2 #10         9    9     0      1.247    1.243    0.004     0.008     7.256
 N2 #10     N3 #11         9   10     0      1.365    1.347    0.018     0.100     4.480
 N3 #11     H31 #22       10   28     0      1.015    1.015    0.000     0.000     6.663

      TOTAL BOND STRAIN ENERGY =     1.6934


 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     118.932    119.977     -1.045      0.016      0.669
 C2   C1 #1      N1    37   37    9    1     119.956    121.003     -1.047      0.024      0.974
 C6   C1 #1      N1    37   37    9    1     121.074    121.003      0.071      0.000      0.974
 C1   C2 #2      C3    37   37   37    0     120.619    119.977      0.642      0.006      0.669
 C1   C2 #2      H2    37   37    5    0     119.503    120.571     -1.068      0.014      0.563
 C3   C2 #2      H2    37   37    5    0     119.877    120.571     -0.694      0.006      0.563
 C2   C3 #3      C4    37   37   37    0     120.367    119.977      0.390      0.002      0.669
 C2   C3 #3      H3    37   37    5    0     119.221    120.571     -1.350      0.023      0.563
 C4   C3 #3      H3    37   37    5    0     120.412    120.571     -0.159      0.000      0.563
 C3   C4 #4      C5    37   37   37    0     119.101    119.977     -0.876      0.011      0.669
 C3   C4 #4      C7    37   37    1    0     120.430    120.419      0.011      0.000      0.803
 C5   C4 #4      C7    37   37    1    0     120.418    120.419     -0.001      0.000      0.803
 C4   C5 #5      C6    37   37   37    0     120.338    119.977      0.361      0.002      0.669
 C4   C5 #5      H5    37   37    5    0     120.458    120.571     -0.113      0.000      0.563
 C6   C5 #5      H5    37   37    5    0     119.204    120.571     -1.367      0.023      0.563
 C1   C6 #6      C5    37   37   37    0     120.630    119.977      0.653      0.006      0.669
 C1   C6 #6      H6    37   37    5    0     119.440    120.571     -1.131      0.016      0.563
 C5   C6 #6      H6    37   37    5    0     119.929    120.571     -0.642      0.005      0.563
 C4   C7 #7      H71   37    1    5    0     110.895    109.491      1.404      0.027      0.627
 C4   C7 #7      H72   37    1    5    0     109.987    109.491      0.496      0.003      0.627
 C4   C7 #7      H73   37    1    5    0     110.895    109.491      1.404      0.027      0.627
 H71  C7 #7      H72    5    1    5    0     108.879    108.836      0.043      0.000      0.516
 H71  C7 #7      H73    5    1    5    0     107.229    108.836     -1.607      0.030      0.516
 H72  C7 #7      H73    5    1    5    0     108.879    108.836      0.043      0.000      0.516
 N3   C8 #8      H81   10    1    5    0     107.915    107.646      0.269      0.001      0.740
 N3   C8 #8      H82   10    1    5    0     109.373    107.646      1.727      0.048      0.740
 N3   C8 #8      H83   10    1    5    0     110.242    107.646      2.596      0.107      0.740
 H81  C8 #8      H82    5    1    5    0     109.276    108.836      0.440      0.002      0.516
 H81  C8 #8      H83    5    1    5    0     108.935    108.836      0.099      0.000      0.516
 H82  C8 #8      H83    5    1    5    0     111.037    108.836      2.201      0.054      0.516
 C1   N1 #9      N2    37    9    9    1     110.036    108.014      2.022      0.123      1.397
 N1   N2 #10     N3     9    9   10    0     112.894    109.154      3.740      0.453      1.518
 C8   N3 #11     N2     1   10    9    0     121.442    117.005      4.437      0.473      1.132
 C8   N3 #11     H31    1   10   28    0     116.454    120.066     -3.612      0.162      0.552
 N2   N3 #11     H31    9   10   28    0     110.602    114.501     -3.899      0.257      0.751

     TOTAL ANGLE STRAIN ENERGY =     1.9236


 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     118.932     -1.045      0.024      0.026     -0.411
 C6   C1 #1      C2    37   37   37    0     118.932     -1.045      0.025      0.027     -0.411
 C2   C1 #1      N1    37   37    9    1     119.956     -1.047      0.024     -0.019      0.300
 N1   C1 #1      C2     9   37   37    1     119.956     -1.047      0.012     -0.010      0.300
 C6   C1 #1      N1    37   37    9    1     121.074      0.071      0.025      0.001      0.300
 N1   C1 #1      C6     9   37   37    1     121.074      0.071      0.012      0.001      0.300
 C1   C2 #2      C3    37   37   37    0     120.619      0.642      0.024     -0.016     -0.411
 C3   C2 #2      C1    37   37   37    0     120.619      0.642      0.024     -0.016     -0.411
 C1   C2 #2      H2    37   37    5    0     119.503     -1.068      0.024     -0.016      0.250
 H2   C2 #2      C1     5   37   37    0     119.503     -1.068      0.003     -0.002      0.279
 C3   C2 #2      H2    37   37    5    0     119.877     -0.694      0.024     -0.010      0.250
 H2   C2 #2      C3     5   37   37    0     119.877     -0.694      0.003     -0.001      0.279
 C2   C3 #3      C4    37   37   37    0     120.367      0.390      0.024     -0.010     -0.411
 C4   C3 #3      C2    37   37   37    0     120.367      0.390      0.026     -0.010     -0.411
 C2   C3 #3      H3    37   37    5    0     119.221     -1.350      0.024     -0.020      0.250
 H3   C3 #3      C2     5   37   37    0     119.221     -1.350      0.004     -0.003      0.279
 C4   C3 #3      H3    37   37    5    0     120.412     -0.159      0.026     -0.003      0.250
 H3   C3 #3      C4     5   37   37    0     120.412     -0.159      0.004      0.000      0.279
 C3   C4 #4      C5    37   37   37    0     119.101     -0.876      0.026      0.024     -0.411
 C5   C4 #4      C3    37   37   37    0     119.101     -0.876      0.026      0.023     -0.411
 C3   C4 #4      C7    37   37    1    0     120.430      0.011      0.026      0.000      0.311
 C7   C4 #4      C3     1   37   37    0     120.430      0.011      0.014      0.000      0.485
 C5   C4 #4      C7    37   37    1    0     120.418     -0.001      0.026      0.000      0.311
 C7   C4 #4      C5     1   37   37    0     120.418     -0.001      0.014      0.000      0.485
 C4   C5 #5      C6    37   37   37    0     120.338      0.361      0.026     -0.010     -0.411
 C6   C5 #5      C4    37   37   37    0     120.338      0.361      0.024     -0.009     -0.411
 C4   C5 #5      H5    37   37    5    0     120.458     -0.113      0.026     -0.002      0.250
 H5   C5 #5      C4     5   37   37    0     120.458     -0.113      0.004      0.000      0.279
 C6   C5 #5      H5    37   37    5    0     119.204     -1.367      0.024     -0.020      0.250
 H5   C5 #5      C6     5   37   37    0     119.204     -1.367      0.004     -0.003      0.279
 C1   C6 #6      C5    37   37   37    0     120.630      0.653      0.025     -0.017     -0.411
 C5   C6 #6      C1    37   37   37    0     120.630      0.653      0.024     -0.016     -0.411
 C1   C6 #6      H6    37   37    5    0     119.440     -1.131      0.025     -0.018      0.250
 H6   C6 #6      C1     5   37   37    0     119.440     -1.131      0.003     -0.002      0.279
 C5   C6 #6      H6    37   37    5    0     119.929     -0.642      0.024     -0.010      0.250
 H6   C6 #6      C5     5   37   37    0     119.929     -0.642      0.003     -0.001      0.279
 C4   C7 #7      H71   37    1    5    0     110.895      1.404      0.014      0.014      0.287
 H71  C7 #7      C4     5    1   37    0     110.895      1.404      0.002      0.001      0.074
 C4   C7 #7      H72   37    1    5    0     109.987      0.496      0.014      0.005      0.287
 H72  C7 #7      C4     5    1   37    0     109.987      0.496      0.001      0.000      0.074
 C4   C7 #7      H73   37    1    5    0     110.895      1.404      0.014      0.014      0.287
 H73  C7 #7      C4     5    1   37    0     110.895      1.404      0.002      0.001      0.074
 H71  C7 #7      H72    5    1    5    0     108.879      0.043      0.002      0.000      0.115
 H72  C7 #7      H71    5    1    5    0     108.879      0.043      0.001      0.000      0.115
 H71  C7 #7      H73    5    1    5    0     107.229     -1.607      0.002     -0.001      0.115
 H73  C7 #7      H71    5    1    5    0     107.229     -1.607      0.002     -0.001      0.115
 H72  C7 #7      H73    5    1    5    0     108.879      0.043      0.001      0.000      0.115
 H73  C7 #7      H72    5    1    5    0     108.879      0.043      0.002      0.000      0.115
 N3   C8 #8      H81   10    1    5    0     107.915      0.269      0.010      0.002      0.261
 H81  C8 #8      N3     5    1   10    0     107.915      0.269      0.000      0.000      0.043
 N3   C8 #8      H82   10    1    5    0     109.373      1.727      0.010      0.012      0.261
 H82  C8 #8      N3     5    1   10    0     109.373      1.727      0.000      0.000      0.043
 N3   C8 #8      H83   10    1    5    0     110.242      2.596      0.010      0.017      0.261
 H83  C8 #8      N3     5    1   10    0     110.242      2.596      0.000      0.000      0.043
 H81  C8 #8      H82    5    1    5    0     109.276      0.440      0.000      0.000      0.115
 H82  C8 #8      H81    5    1    5    0     109.276      0.440      0.000      0.000      0.115
 H81  C8 #8      H83    5    1    5    0     108.935      0.099      0.000      0.000      0.115
 H83  C8 #8      H81    5    1    5    0     108.935      0.099      0.000      0.000      0.115
 H82  C8 #8      H83    5    1    5    0     111.037      2.201      0.000      0.000      0.115
 H83  C8 #8      H82    5    1    5    0     111.037      2.201      0.000      0.000      0.115
 C1   N1 #9      N2    37    9    9    2     110.036      2.022      0.012      0.018      0.300
 N2   N1 #9      C1     9    9   37    2     110.036      2.022      0.004      0.006      0.300
 N1   N2 #10     N3     9    9   10    0     112.894      3.740      0.004      0.011      0.300
 N3   N2 #10     N1    10    9    9    0     112.894      3.740      0.018      0.050      0.300
 C8   N3 #11     N2     1   10    9    0     121.442      4.437      0.010      0.034      0.300
 N2   N3 #11     C8     9   10    1    0     121.442      4.437      0.018      0.060      0.300
 C8   N3 #11     H31    1   10   28    0     116.454     -3.612      0.010     -0.014      0.155
 H31  N3 #11     C8    28   10    1    0     116.454     -3.612      0.000      0.000     -0.051
 N2   N3 #11     H31    9   10   28    0     110.602     -3.899      0.018     -0.053      0.300
 H31  N3 #11     N2    28   10    9    0     110.602     -3.899      0.000      0.000      0.100

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.0347


 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   N1 #9         37 37 37  9         1.918       0.003      0.035
 C2   C1   N1   C6 #6         37 37  9 37        -1.937       0.003      0.035
 C6   C1   N1   C2 #2         37 37  9 37         1.960       0.003      0.035
 C1   C2   C3   H2 #12        37 37 37  5         0.343       0.000      0.015
 C1   C2   H2   C3 #3         37 37  5 37        -0.339       0.000      0.015
 C3   C2   H2   C1 #1         37 37  5 37         0.340       0.000      0.015
 C2   C3   C4   H3 #13        37 37 37  5        -0.124       0.000      0.015
 C2   C3   H3   C4 #4         37 37  5 37         0.122       0.000      0.015
 C4   C3   H3   C2 #2         37 37  5 37        -0.124       0.000      0.015
 C3   C4   C5   C7 #7         37 37 37  1         2.224       0.004      0.040
 C3   C4   C7   C5 #5         37 37  1 37        -2.254       0.004      0.040
 C5   C4   C7   C3 #3         37 37  1 37         2.254       0.004      0.040
 C4   C5   C6   H5 #14        37 37 37  5        -0.135       0.000      0.015
 C4   C5   H5   C6 #6         37 37  5 37         0.136       0.000      0.015
 C6   C5   H5   C4 #4         37 37  5 37        -0.134       0.000      0.015
 C1   C6   C5   H6 #15        37 37 37  5        -0.269       0.000      0.015
 C1   C6   H6   C5 #5         37 37  5 37         0.265       0.000      0.015
 C5   C6   H6   C1 #1         37 37  5 37        -0.267       0.000      0.015
 C8   N3   N2   H31 #22        1 10  9 28       -35.220      -0.544     -0.020
 C8   N3   H31  N2 #10         1 10 28  9        33.338      -0.487     -0.020
 N2   N3   H31  C8 #8          9 10 28  1       -31.712      -0.441     -0.020

     TOTAL OUT-OF-PLANE STRAIN ENERGY =    -1.4500


 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       0.942     0.002   0.000   7.000   0.000
 C1   C2 #2      C3 #3      H3       37  37  37   5     0    -179.200     0.001   0.000   7.000   0.000
 C1   C6 #6      C5 #5      C4       37  37  37  37     0      -0.940     0.002   0.000   7.000   0.000
 C1   C6 #6      C5 #5      H5       37  37  37   5     0     179.216     0.001   0.000   7.000   0.000
 C1   N1 #9      N2 #10     N3       37   9   9  10     0    -179.333     0.002   0.000  12.000   0.000
 C2   C1 #1      C6 #6      C5       37  37  37  37     0       0.803     0.001   0.000   7.000   0.000
 C2   C1 #1      C6 #6      H6       37  37  37   5     0    -179.505     0.001   0.000   7.000   0.000
 C2   C1 #1      N1 #9      N2       37  37   9   9     1    -105.085     1.678   0.000   1.800   0.000
 C2   C3 #3      C4 #4      C5       37  37  37  37     0      -1.052     0.002   0.000   7.000   0.000
 C2   C3 #3      C4 #4      C7       37  37  37   1     0    -178.472     0.005   0.000   7.000   0.000
 C3   C2 #2      C1 #1      C6       37  37  37  37     0      -0.804     0.001   0.000   7.000   0.000
 C3   C2 #2      C1 #1      N1       37  37  37   9     0    -178.590     0.004   0.000   7.000   0.000
 C3   C4 #4      C5 #5      C6       37  37  37  37     0       1.050     0.002   0.000   7.000   0.000
 C3   C4 #4      C5 #5      H5       37  37  37   5     0    -179.107     0.002   0.000   7.000   0.000
 C3   C4 #4      C7 #7      H71      37  37   1   5     0     -31.790     0.061   0.000  -0.420   0.391
 C3   C4 #4      C7 #7      H72      37  37   1   5     0      88.701    -0.238   0.000  -0.420   0.391
 C3   C4 #4      C7 #7      H73      37  37   1   5     0    -150.809     0.087   0.000  -0.420   0.391
 C4   C3 #3      C2 #2      H2       37  37  37   5     0    -179.453     0.001   0.000   7.000   0.000
 C4   C5 #5      C6 #6      H6       37  37  37   5     0     179.370     0.001   0.000   7.000   0.000
 C5   C4 #4      C3 #3      H3       37  37  37   5     0     179.092     0.002   0.000   7.000   0.000
 C5   C4 #4      C7 #7      H71      37  37   1   5     0     150.824     0.087   0.000  -0.420   0.391
 C5   C4 #4      C7 #7      H72      37  37   1   5     0     -88.685    -0.238   0.000  -0.420   0.391
 C5   C4 #4      C7 #7      H73      37  37   1   5     0      31.805     0.060   0.000  -0.420   0.391
 C5   C6 #6      C1 #1      N1       37  37  37   9     0     178.564     0.004   0.000   7.000   0.000
 C6   C1 #1      C2 #2      H2       37  37  37   5     0     179.590     0.000   0.000   7.000   0.000
 C6   C1 #1      N1 #9      N2       37  37   9   9     1      77.177     1.711   0.000   1.800   0.000
 C6   C5 #5      C4 #4      C7       37  37  37   1     0     178.471     0.005   0.000   7.000   0.000
 C7   C4 #4      C3 #3      H3        1  37  37   5     0       1.671     0.006   0.000   7.000   0.000
 C7   C4 #4      C5 #5      H5        1  37  37   5     0      -1.686     0.006   0.000   7.000   0.000
 C8   N3 #11     N2 #10     N1        1  10   9   9     0     -27.851     1.310   0.000   6.000   0.000
 N1   C1 #1      C2 #2      H2        9  37  37   5     0       1.803     0.007   0.000   7.000   0.000
 N1   C1 #1      C6 #6      H6        9  37  37   5     0      -1.745     0.006   0.000   7.000   0.000
 N1   N2 #10     N3 #11     H31       9   9  10  28     0    -169.818     0.187   0.000   6.000   0.000
 N2   N3 #11     C8 #8      H81       9  10   1   5     0    -178.182     0.001   0.000   0.000   0.300
 N2   N3 #11     C8 #8      H82       9  10   1   5     0     -59.402     0.000   0.000   0.000   0.300
 N2   N3 #11     C8 #8      H83       9  10   1   5     0      62.957     0.002   0.000   0.000   0.300
 H2   C2 #2      C3 #3      H3        5  37  37   5     0       0.405     0.000   0.000   7.000   0.000
 H5   C5 #5      C6 #6      H6        5  37  37   5     0      -0.475     0.000   0.000   7.000   0.000
 H81  C8 #8      N3 #11     H31       5   1  10  28     0     -38.285    -0.470  -0.616   0.000   0.274
 H82  C8 #8      N3 #11     H31       5   1  10  28     0      80.495    -0.287  -0.616   0.000   0.274
 H83  C8 #8      N3 #11     H31       5   1  10  28     0    -157.146     0.063  -0.616   0.000   0.274

   TOTAL TORSION STRAIN ENERGY =     4.0806


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

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    16.422    20.037    37.785   -17.748    -7.631     4.016

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C4 #4      C1 #1       2.818    3.656    5.415   -1.759   -2.231  4.193  0.068 
 C5 #5      C2 #2       2.788    4.058    5.940   -1.882    1.975  4.193  0.068 
 C6 #6      C3 #3       2.787    4.070    5.955   -1.885    1.975  4.193  0.068 
 C7 #7      C1 #1       4.317   -0.060    0.032   -0.091    1.953  4.075  0.067 
 C7 #7      C2 #2       3.803   -0.050    0.159   -0.209   -1.391  4.075  0.067 
 C7 #7      C6 #6       3.802   -0.050    0.159   -0.209   -1.392  4.075  0.067 
 C8 #8      C1 #1       4.051   -0.067    0.072   -0.138    4.350  4.075  0.067 
 N1 #9      C3 #3       3.710   -0.043    0.179   -0.222    1.779  4.015  0.066 
 N1 #9      C4 #4       4.222   -0.061    0.035   -0.095    1.996  4.015  0.066 
 N1 #9      C5 #5       3.719   -0.045    0.174   -0.219    1.774  4.015  0.066 
 N1 #9      C8 #8       2.668    2.857    4.378   -1.520   -4.922  3.867  0.069 
 N2 #10     C2 #2       3.159    0.519    1.148   -0.628    0.722  4.015  0.066 
 N2 #10     C3 #3       4.373   -0.054    0.022   -0.076    0.698  4.015  0.066 
 N2 #10     C5 #5       4.225   -0.061    0.034   -0.095    0.722  4.015  0.066 
 N2 #10     C6 #6       2.952    1.334    2.306   -0.972    0.772  4.015  0.066 
 N3 #11     C1 #1       3.428    0.125    0.530   -0.405   -7.796  4.055  0.068 
 N3 #11     C2 #2       4.356   -0.058    0.027   -0.085    6.874  4.055  0.068 
 N3 #11     C6 #6       4.199   -0.065    0.043   -0.108    7.129  4.055  0.068 
 H2 #12     C4 #4       3.410   -0.006    0.093   -0.098   -1.549  3.793  0.025 
 H2 #12     C5 #5       3.874   -0.024    0.019   -0.043   -1.904  3.793  0.025 
 H2 #12     C6 #6       3.394   -0.003    0.098   -0.101   -1.627  3.793  0.025 
 H2 #12     N1 #9       2.649    0.412    0.783   -0.371   -2.478  3.489  0.031 
 H2 #12     N2 #10      3.337   -0.029    0.055   -0.083   -0.912  3.489  0.031 
 H3 #13     C1 #1       3.407   -0.005    0.094   -0.099    1.935  3.793  0.025 
 H3 #13     C5 #5       3.405   -0.005    0.094   -0.099   -1.622  3.793  0.025 
 H3 #13     C6 #6       3.874   -0.024    0.019   -0.043   -1.904  3.793  0.025 
 H3 #13     C7 #7       2.734    0.368    0.702   -0.333    1.926  3.599  0.028 
 H3 #13     H2 #12      2.470    0.060    0.202   -0.143    2.224  2.970  0.022 
 H5 #14     C1 #1       3.408   -0.005    0.093   -0.099    1.934  3.793  0.025 
 H5 #14     C2 #2       3.875   -0.024    0.019   -0.043   -1.904  3.793  0.025 
 H5 #14     C3 #3       3.405   -0.005    0.094   -0.099   -1.622  3.793  0.025 
 H5 #14     C7 #7       2.734    0.368    0.701   -0.333    1.925  3.599  0.028 
 H6 #15     C2 #2       3.394   -0.003    0.098   -0.101   -1.627  3.793  0.025 
 H6 #15     C3 #3       3.874   -0.024    0.019   -0.043   -1.904  3.793  0.025 
 H6 #15     C4 #4       3.410   -0.006    0.093   -0.098   -1.549  3.793  0.025 
 H6 #15     N1 #9       2.671    0.366    0.718   -0.352   -2.457  3.489  0.031 
 H6 #15     N2 #10      2.978    0.042    0.217   -0.174   -1.020  3.489  0.031 
 H6 #15     H5 #14      2.471    0.059    0.202   -0.143    2.223  2.970  0.022 
 H71 #16    C2 #2       4.052   -0.021    0.010   -0.032    0.000  3.793  0.025 
 H71 #16    C3 #3       2.676    0.796    1.263   -0.467    0.000  3.793  0.025 
 H71 #16    C5 #5       3.379   -0.001    0.103   -0.104    0.000  3.793  0.025 
 H71 #16    H3 #13      2.491    0.049    0.184   -0.135    0.000  2.970  0.022 
 H72 #17    C3 #3       3.022    0.157    0.371   -0.215    0.000  3.793  0.025 
 H72 #17    C5 #5       3.022    0.157    0.372   -0.215    0.000  3.793  0.025 
 H72 #17    H3 #13      3.144   -0.019    0.010   -0.030    0.000  2.970  0.022 
 H72 #17    H5 #14      3.144   -0.019    0.010   -0.030    0.000  2.970  0.022 
 H73 #18    C3 #3       3.379   -0.001    0.103   -0.104    0.000  3.793  0.025 
 H73 #18    C5 #5       2.676    0.797    1.264   -0.467    0.000  3.793  0.025 
 H73 #18    C6 #6       4.051   -0.021    0.010   -0.032    0.000  3.793  0.025 
 H73 #18    H5 #14      2.491    0.048    0.184   -0.135    0.000  2.970  0.022 
 H81 #19    N1 #9       3.711   -0.028    0.014   -0.042    0.000  3.489  0.031 
 H81 #19    N2 #10      3.329   -0.028    0.056   -0.085    0.000  3.489  0.031 
 H82 #20    N1 #9       2.859    0.118    0.346   -0.227    0.000  3.489  0.031 
 H82 #20    N2 #10      2.748    0.240    0.533   -0.293    0.000  3.489  0.031 
 H83 #21    C1 #1       3.922   -0.024    0.016   -0.039    0.000  3.793  0.025 
 H83 #21    N1 #9       2.556    0.652    1.118   -0.466    0.000  3.489  0.031 
 H83 #21    N2 #10      2.785    0.193    0.462   -0.269    0.000  3.489  0.031 
 H31 #22    H81 #19     2.327    0.055    0.193   -0.138    0.000  2.792  0.021 
 H31 #22    H82 #20     2.587   -0.014    0.055   -0.070    0.000  2.792  0.021 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


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

 New Subject Molecule:
                                                                       9832115521

 
 
 New Structure Name/Conformational Index: DAFPUV

 RING  1 HAS   1 SUBRINGS
       PI PAIR ON O OR S           1
 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>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 O1 #1        59    O2 #2        32    O3 #3        32    N1 #4        65
 N2 #5        65    N3 #6        45    N4 #7        40    C1 #8        64
 C2 #9        64    H1 #10       28    H2 #11       28
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 O1 #1       OFUR   O2 #2       O2N    O3 #3       O2N    N1 #4       N5A 
 N2 #5       N5A    N3 #6       NO2    N4 #7       NC=N   C1 #8       C5B 
 C2 #9       C5B    H1 #10      HNCN   H2 #11      HNCN
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 O1 #1      0.242    O2 #2     -0.520    O3 #3     -0.520    N1 #4     -0.410
 N2 #5     -0.410    N3 #6      0.961    N4 #7     -0.883    C1 #8      0.368
 C2 #9      0.372    H1 #10     0.400    H2 #11     0.400
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 O1 #1      0.000    O2 #2      0.000    O3 #3      0.000    N1 #4      0.000
 N2 #5      0.000    N3 #6      0.000    N4 #7      0.000    C1 #8      0.000
 C2 #9      0.000    H1 #10     0.000    H2 #11     0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     31.94967
 
 Bond Stretching          0.24327
 Angle Bending            6.18961
 Out-of-Plane Bending    -0.23658
 Stretch-Bend             0.17019
 Bond Torsion
     Rotatable Bonds      0.94341
     Ring Bonds           0.00820
     Total Torsion        0.95162
 Nonbonded
     vdW Repulsion       10.21330
     vdW Attraction      -5.93380
     Net vdW              4.27950
 Electrostatic           20.35206
 
     RMS gradient =  2.39E-02 Kcal/A
 OPTIMOL>  # anal
 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      N1 #4         59   65     0      1.395    1.388    0.007     0.016     4.756
 O1 #1      N2 #5         59   65     0      1.392    1.388    0.004     0.006     4.756
 O2 #2      N3 #6         32   45     0      1.242    1.233    0.009     0.052     9.420
 O3 #3      N3 #6         32   45     0      1.239    1.233    0.006     0.026     9.420
 N1 #4      C1 #8         65   64     0      1.337    1.335    0.002     0.002     8.258
 N2 #5      C2 #9         65   64     0      1.334    1.335   -0.001     0.001     8.258
 N3 #6      C1 #8         45   64     0      1.429    1.413    0.016     0.094     5.076
 N4 #7      C2 #9         40   64     0      1.350    1.351   -0.001     0.001     6.644
 N4 #7      H1 #10        40   28     0      1.016    1.018   -0.002     0.002     6.576
 N4 #7      H2 #11        40   28     0      1.019    1.018    0.001     0.001     6.576
 C1 #8      C2 #9         64   64     0      1.406    1.418   -0.012     0.043     4.313

      TOTAL BOND STRAIN ENERGY =     0.2433


 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
 -------------------------------------------------------------------------------------------------
 N1   O1 #1      N2    65   59   65    0     111.401    107.683      3.718      0.518      1.754
 O1   N1 #4      C1    59   65   64    0     103.735    103.452      0.283      0.003      1.788
 O1   N2 #5      C2    59   65   64    0     105.635    103.452      2.183      0.184      1.788
 O2   N3 #6      O3    32   45   32    0     124.926    128.036     -3.110      0.318      1.467
 O2   N3 #6      C1    32   45   64    0     116.507    116.908     -0.401      0.005      1.330
 O3   N3 #6      C1    32   45   64    0     118.567    116.908      1.659      0.079      1.330
 C2   N4 #7      H1    64   40   28    0     118.905    117.057      1.848      0.049      0.659
 C2   N4 #7      H2    64   40   28    0     121.678    117.057      4.621      0.299      0.659
 H1   N4 #7      H2    28   40   28    0     114.144    109.160      4.984      0.294      0.560
 N1   C1 #8      N3    65   64   45    0     118.789    110.521      8.268      1.802      1.276
 N1   C1 #8      C2    65   64   64    0     110.993    113.570     -2.577      0.136      0.916
 N3   C1 #8      C2    45   64   64    0     130.211    123.014      7.197      0.993      0.921
 N2   C2 #9      N4    65   64   40    0     123.886    129.125     -5.239      0.597      0.958
 N2   C2 #9      C1    65   64   64    0     108.235    113.570     -5.335      0.593      0.916
 N4   C2 #9      C1    40   64   64    0     127.879    123.853      4.026      0.320      0.928

     TOTAL ANGLE STRAIN ENERGY =     6.1896


 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
 -------------------------------------------------------------------------------------------------
 N1   O1 #1      N2    65   59   65    0     111.401      3.718      0.007      0.019      0.300
 N2   O1 #1      N1    65   59   65    0     111.401      3.718      0.004      0.012      0.300
 O1   N1 #4      C1    59   65   64    0     103.735      0.283      0.007      0.006      1.177
 C1   N1 #4      O1    64   65   59    0     103.735      0.283      0.002      0.001      0.594
 O1   N2 #5      C2    59   65   64    0     105.635      2.183      0.004      0.028      1.177
 C2   N2 #5      O1    64   65   59    0     105.635      2.183     -0.001     -0.005      0.594
 O2   N3 #6      O3    32   45   32    0     124.926     -3.110      0.009     -0.021      0.300
 O3   N3 #6      O2    32   45   32    0     124.926     -3.110      0.006     -0.015      0.300
 O2   N3 #6      C1    32   45   64    0     116.507     -0.401      0.009     -0.003      0.300
 C1   N3 #6      O2    64   45   32    0     116.507     -0.401      0.016     -0.005      0.300
 O3   N3 #6      C1    32   45   64    0     118.567      1.659      0.006      0.008      0.300
 C1   N3 #6      O3    64   45   32    0     118.567      1.659      0.016      0.020      0.300
 C2   N4 #7      H1    64   40   28    0     118.905      1.848     -0.001     -0.002      0.300
 H1   N4 #7      C2    28   40   64    0     118.905      1.848     -0.002     -0.001      0.100
 C2   N4 #7      H2    64   40   28    0     121.678      4.621     -0.001     -0.004      0.300
 H2   N4 #7      C2    28   40   64    0     121.678      4.621      0.001      0.001      0.100
 H1   N4 #7      H2    28   40   28    0     114.144      4.984     -0.002     -0.002      0.094
 H2   N4 #7      H1    28   40   28    0     114.144      4.984      0.001      0.001      0.094
 N1   C1 #8      N3    65   64   45    0     118.789      8.268      0.002      0.010      0.300
 N3   C1 #8      N1    45   64   65    0     118.789      8.268      0.016      0.101      0.300
 N1   C1 #8      C2    65   64   64    0     110.993     -2.577      0.002     -0.004      0.403
 C2   C1 #8      N1    64   64   65    0     110.993     -2.577     -0.012      0.006      0.079
 N3   C1 #8      C2    45   64   64    0     130.211      7.197      0.016      0.088      0.300
 C2   C1 #8      N3    64   64   45    0     130.211      7.197     -0.012     -0.063      0.300
 N2   C2 #9      N4    65   64   40    0     123.886     -5.239     -0.001      0.005      0.300
 N4   C2 #9      N2    40   64   65    0     123.886     -5.239     -0.001      0.005      0.300
 N2   C2 #9      C1    65   64   64    0     108.235     -5.335     -0.001      0.007      0.403
 C1   C2 #9      N2    64   64   65    0     108.235     -5.335     -0.012      0.012      0.079
 N4   C2 #9      C1    40   64   64    0     127.879      4.026     -0.001     -0.003      0.300
 C1   C2 #9      N4    64   64   40    0     127.879      4.026     -0.012     -0.035      0.300

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.1702


 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
 --------------------------------------------------------------------------------
 O2   N3   O3   C1 #8         32 45 32 64         0.158       0.000      0.150
 O2   N3   C1   O3 #3         32 45 64 32        -0.145       0.000      0.150
 O3   N3   C1   O2 #2         32 45 64 32         0.147       0.000      0.150
 C2   N4   H1   H2 #11        64 40 28 28        22.856      -0.080     -0.007
 C2   N4   H2   H1 #10        64 40 28 28       -23.550      -0.085     -0.007
 H1   N4   H2   C2 #9         28 40 28 64        21.877      -0.073     -0.007
 N1   C1   N3   C2 #9         65 64 45 64        -0.818       0.001      0.040
 N1   C1   C2   N3 #6         65 64 64 45         0.768       0.001      0.040
 N3   C1   C2   N1 #4         45 64 64 65        -0.939       0.001      0.040
 N2   C2   N4   C1 #8         65 64 40 64        -0.115       0.000      0.040
 N2   C2   C1   N4 #7         65 64 64 40         0.100       0.000      0.040
 N4   C2   C1   N2 #5         40 64 64 65        -0.121       0.000      0.040

     TOTAL OUT-OF-PLANE STRAIN ENERGY =    -0.2366


 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   N1 #4      C1 #8      N3       59  65  64  45     0    -179.291     0.001   0.000   7.000   0.000
 O1   N1 #4      C1 #8      C2       59  65  64  64     0      -0.168     0.000   0.000   7.000   0.000
 O1   N2 #5      C2 #9      N4       59  65  64  40     0    -179.577     0.000   0.000   7.000   0.000
 O1   N2 #5      C2 #9      C1       59  65  64  64     0       0.302     0.000   0.000   7.000   0.000
 O2   N3 #6      C1 #8      N1       32  45  64  65     0     171.194     0.042   0.000   1.800   0.000
 O2   N3 #6      C1 #8      C2       32  45  64  64     0      -7.734     0.033   0.000   1.800   0.000
 O3   N3 #6      C1 #8      N1       32  45  64  65     0      -8.641     0.041   0.000   1.800   0.000
 O3   N3 #6      C1 #8      C2       32  45  64  64     0     172.430     0.031   0.000   1.800   0.000
 N1   O1 #1      N2 #5      C2       65  59  65  64     0      -0.424     0.000   0.000   7.000   0.000
 N1   C1 #8      C2 #9      N2       65  64  64  65     0      -0.087     0.000   0.000   7.000   0.000
 N1   C1 #8      C2 #9      N4       65  64  64  40     0     179.786     0.000   0.000   7.000   0.000
 N2   O1 #1      N1 #4      C1       65  59  65  64     0       0.364     0.000   0.000   7.000   0.000
 N2   C2 #9      N4 #7      H1       65  64  40  28     0     -12.761     0.176   0.000   3.600   0.000
 N2   C2 #9      N4 #7      H2       65  64  40  28     0    -165.605     0.222   0.000   3.600   0.000
 N2   C2 #9      C1 #8      N3       65  64  64  45     0     178.907     0.003   0.000   7.000   0.000
 N3   C1 #8      C2 #9      N4       45  64  64  40     0      -1.220     0.003   0.000   7.000   0.000
 C1   C2 #9      N4 #7      H1       64  64  40  28     0     167.385     0.172   0.000   3.600   0.000
 C1   C2 #9      N4 #7      H2       64  64  40  28     0      14.540     0.227   0.000   3.600   0.000

   TOTAL TORSION STRAIN ENERGY =     0.9516


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

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    25.575     4.280    10.213    -5.934    20.352     0.943

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 O3 #3      O1 #1       4.025   -0.052    0.015   -0.068  -10.245  3.559  0.076 
 N1 #4      O2 #2       3.476   -0.046    0.198   -0.244   15.048  3.767  0.072 
 N1 #4      O3 #3       2.672    2.202    3.528   -1.326   19.491  3.767  0.072 
 N2 #5      O2 #2       4.163   -0.055    0.020   -0.075   16.791  3.767  0.072 
 N3 #6      O1 #1       3.514   -0.043    0.182   -0.225   16.236  3.805  0.067 
 N3 #6      N2 #5       3.620   -0.036    0.222   -0.259  -26.720  3.962  0.072 
 N4 #7      O1 #1       3.481   -0.055    0.160   -0.215  -15.060  3.717  0.070 
 N4 #7      O2 #2       2.921    0.706    1.457   -0.751   51.326  3.767  0.072 
 N4 #7      O3 #3       4.371   -0.044    0.010   -0.054   34.485  3.767  0.072 
 N4 #7      N1 #4       3.566   -0.040    0.214   -0.254   24.916  3.890  0.072 
 N4 #7      N3 #6       3.158    0.454    1.079   -0.625  -65.877  3.962  0.072 
 C2 #9      O2 #2       2.895    1.361    2.329   -0.967  -16.348  3.955  0.064 
 C2 #9      O3 #3       3.639   -0.038    0.183   -0.222  -13.054  3.955  0.064 
 H1 #10     N2 #5       2.603   -0.017    0.017   -0.034  -15.384  2.602  0.017 
 H1 #10     C1 #8       3.356   -0.031    0.037   -0.069   10.757  3.403  0.031 
 H2 #11     O2 #2       2.351   -0.016    0.039   -0.055  -28.768  2.494  0.019 
 H2 #11     N3 #6       2.974   -0.005    0.133   -0.138   42.214  3.321  0.034 
 H2 #11     C1 #8       2.770    0.136    0.374   -0.238   12.991  3.403  0.031 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


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

 New Subject Molecule:
                                                                       9832115521

 
 
 New Structure Name/Conformational Index: DAGTUA
 
 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>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 S1 #1        18    S2 #2        18    O1 #3         6    O2 #4        32
 O3 #5         6    O4 #6        32    O5 #7        32    O6 #8        32
 N1 #9        43    N2 #10       43    C1 #11        1    C2 #12        1
 C3 #13        1    C4 #14        1    H1 #15        5    H2 #16        5
 H3 #17        5    H4 #18        5    H5 #19        5    H6 #20        5
 H7 #21        5    H8 #22        5    H9 #23        5    H10 #24       5
 H11 #25       5    H12 #26       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 S1 #1       SO2N   S2 #2       SO2N   O1 #3       OR     O2 #4       O2S 
 O3 #5       OR     O4 #6       O2S    O5 #7       O2S    O6 #8       O2S 
 N1 #9       NSO2   N2 #10      NSO2   C1 #11      CR     C2 #12      CR  
 C3 #13      CR     C4 #14      CR     H1 #15      HC     H2 #16      HC  
 H3 #17      HC     H4 #18      HC     H5 #19      HC     H6 #20      HC  
 H7 #21      HC     H8 #22      HC     H9 #23      HC     H10 #24     HC  
 H11 #25     HC     H12 #26     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 S1 #1      1.333    S2 #2      1.333    O1 #3     -0.197    O2 #4     -0.650
 O3 #5     -0.197    O4 #6     -0.650    O5 #7     -0.650    O6 #8     -0.650
 N1 #9     -0.221    N2 #10    -0.221    C1 #11     0.105    C2 #12     0.105
 C3 #13     0.280    C4 #14     0.280    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
 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    N2 #10     0.000    C1 #11     0.000    C2 #12     0.000
 C3 #13     0.000    C4 #14     0.000    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
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     65.93412
 
 Bond Stretching          1.28865
 Angle Bending            3.90171
 Out-of-Plane Bending     0.00000
 Stretch-Bend             1.59293
 Bond Torsion
     Rotatable Bonds      4.82045
     Ring Bonds           0.00000
     Total Torsion        4.82045
 Nonbonded
     vdW Repulsion       34.57263
     vdW Attraction     -25.46165
     Net vdW              9.11098
 Electrostatic           45.21939
 
     RMS gradient =  2.15E-02 Kcal/A
 OPTIMOL>  # anal
 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      O4 #6         18   32     0      1.452    1.450    0.002     0.002    10.748
 S1 #1      O5 #7         18   32     0      1.448    1.450   -0.002     0.003    10.748
 S1 #1      N2 #10        18   43     0      1.750    1.710    0.040     0.346     3.301
 S1 #1      C1 #11        18    1     0      1.784    1.772    0.012     0.033     3.258
 S2 #2      O2 #4         18   32     0      1.452    1.450    0.002     0.002    10.748
 S2 #2      O6 #8         18   32     0      1.448    1.450   -0.002     0.003    10.748
 S2 #2      N1 #9         18   43     0      1.750    1.710    0.040     0.347     3.301
 S2 #2      C2 #12        18    1     0      1.784    1.772    0.012     0.033     3.258
 O1 #3      N1 #9          6   43     0      1.447    1.426    0.021     0.120     3.937
 O1 #3      C3 #13         6    1     0      1.425    1.418    0.007     0.016     5.047
 O3 #5      N2 #10         6   43     0      1.447    1.426    0.021     0.119     3.937
 O3 #5      C4 #14         6    1     0      1.425    1.418    0.007     0.016     5.047
 N1 #9      N2 #10        43   43     0      1.390    1.361    0.029     0.242     4.211
 C1 #11     H1 #15         1    5     0      1.091    1.093   -0.002     0.002     4.766
 C1 #11     H2 #16         1    5     0      1.091    1.093   -0.002     0.002     4.766
 C1 #11     H3 #17         1    5     0      1.093    1.093    0.000     0.000     4.766
 C2 #12     H4 #18         1    5     0      1.091    1.093   -0.002     0.002     4.766
 C2 #12     H5 #19         1    5     0      1.093    1.093    0.000     0.000     4.766
 C2 #12     H6 #20         1    5     0      1.091    1.093   -0.002     0.002     4.766
 C3 #13     H7 #21         1    5     0      1.093    1.093    0.000     0.000     4.766
 C3 #13     H8 #22         1    5     0      1.094    1.093    0.001     0.000     4.766
 C3 #13     H9 #23         1    5     0      1.094    1.093    0.001     0.000     4.766
 C4 #14     H10 #24        1    5     0      1.093    1.093    0.000     0.000     4.766
 C4 #14     H11 #25        1    5     0      1.094    1.093    0.001     0.000     4.766
 C4 #14     H12 #26        1    5     0      1.094    1.093    0.001     0.000     4.766

      TOTAL BOND STRAIN ENERGY =     1.2887


 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
 -------------------------------------------------------------------------------------------------
 O4   S1 #1      O5    32   18   32    0     120.900    120.924     -0.024      0.000      1.569
 O4   S1 #1      N2    32   18   43    0     108.092    108.548     -0.456      0.007      1.569
 O4   S1 #1      C1    32   18    1    0     107.410    107.066      0.344      0.004      1.446
 O5   S1 #1      N2    32   18   43    0     110.445    108.548      1.897      0.122      1.569
 O5   S1 #1      C1    32   18    1    0     106.548    107.066     -0.518      0.009      1.446
 N2   S1 #1      C1    43   18    1    0     101.699     98.014      3.685      0.420      1.449
 O2   S2 #2      O6    32   18   32    0     120.901    120.924     -0.023      0.000      1.569
 O2   S2 #2      N1    32   18   43    0     108.093    108.548     -0.455      0.007      1.569
 O2   S2 #2      C2    32   18    1    0     107.410    107.066      0.344      0.004      1.446
 O6   S2 #2      N1    32   18   43    0     110.443    108.548      1.895      0.122      1.569
 O6   S2 #2      C2    32   18    1    0     106.549    107.066     -0.517      0.009      1.446
 N1   S2 #2      C2    43   18    1    0     101.698     98.014      3.684      0.420      1.449
 N1   O1 #3      C3    43    6    1    0     108.020    105.462      2.558      0.231      1.642
 N2   O3 #5      C4    43    6    1    0     108.021    105.462      2.559      0.232      1.642
 S2   N1 #9      O1    18   43    6    0     106.341    104.311      2.030      0.149      1.673
 S2   N1 #9      N2    18   43   43    0     111.381    109.036      2.345      0.163      1.379
 O1   N1 #9      N2     6   43   43    0     111.865    108.652      3.213      0.355      1.603
 S1   N2 #10     O3    18   43    6    0     106.342    104.311      2.031      0.149      1.673
 S1   N2 #10     N1    18   43   43    0     111.380    109.036      2.344      0.163      1.379
 O3   N2 #10     N1     6   43   43    0     111.866    108.652      3.214      0.355      1.603
 S1   C1 #11     H1    18    1    5    0     109.350    106.855      2.495      0.089      0.663
 S1   C1 #11     H2    18    1    5    0     109.955    106.855      3.100      0.137      0.663
 S1   C1 #11     H3    18    1    5    0     107.473    106.855      0.618      0.006      0.663
 H1   C1 #11     H2     5    1    5    0     111.500    108.836      2.664      0.079      0.516
 H1   C1 #11     H3     5    1    5    0     109.302    108.836      0.466      0.002      0.516
 H2   C1 #11     H3     5    1    5    0     109.170    108.836      0.334      0.001      0.516
 S2   C2 #12     H4    18    1    5    0     109.351    106.855      2.496      0.089      0.663
 S2   C2 #12     H5    18    1    5    0     107.471    106.855      0.616      0.005      0.663
 S2   C2 #12     H6    18    1    5    0     109.956    106.855      3.101      0.137      0.663
 H4   C2 #12     H5     5    1    5    0     109.298    108.836      0.462      0.002      0.516
 H4   C2 #12     H6     5    1    5    0     111.506    108.836      2.670      0.079      0.516
 H5   C2 #12     H6     5    1    5    0     109.169    108.836      0.333      0.001      0.516
 O1   C3 #13     H7     6    1    5    0     108.179    108.577     -0.398      0.003      0.781
 O1   C3 #13     H8     6    1    5    0     110.151    108.577      1.574      0.042      0.781
 O1   C3 #13     H9     6    1    5    0     111.147    108.577      2.570      0.111      0.781
 H7   C3 #13     H8     5    1    5    0     108.550    108.836     -0.286      0.001      0.516
 H7   C3 #13     H9     5    1    5    0     108.582    108.836     -0.254      0.001      0.516
 H8   C3 #13     H9     5    1    5    0     110.158    108.836      1.322      0.020      0.516
 O3   C4 #14     H10    6    1    5    0     108.180    108.577     -0.397      0.003      0.781
 O3   C4 #14     H11    6    1    5    0     110.152    108.577      1.575      0.042      0.781
 O3   C4 #14     H12    6    1    5    0     111.141    108.577      2.564      0.111      0.781
 H10  C4 #14     H11    5    1    5    0     108.551    108.836     -0.285      0.001      0.516
 H10  C4 #14     H12    5    1    5    0     108.584    108.836     -0.252      0.001      0.516
 H11  C4 #14     H12    5    1    5    0     110.158    108.836      1.322      0.020      0.516

     TOTAL ANGLE STRAIN ENERGY =     3.9017


 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
 -------------------------------------------------------------------------------------------------
 O4   S1 #1      O5    32   18   32    0     120.900     -0.024      0.002      0.000      0.404
 O5   S1 #1      O4    32   18   32    0     120.900     -0.024     -0.002      0.000      0.404
 O4   S1 #1      N2    32   18   43    0     108.092     -0.456      0.002     -0.001      0.384
 N2   S1 #1      O4    43   18   32    0     108.092     -0.456      0.040     -0.013      0.281
 O4   S1 #1      C1    32   18    1    0     107.410      0.344      0.002      0.001      0.390
 C1   S1 #1      O4     1   18   32    0     107.410      0.344      0.012     -0.001     -0.091
 O5   S1 #1      N2    32   18   43    0     110.445      1.897     -0.002     -0.004      0.384
 N2   S1 #1      O5    43   18   32    0     110.445      1.897      0.040      0.053      0.281
 O5   S1 #1      C1    32   18    1    0     106.548     -0.518     -0.002      0.001      0.390
 C1   S1 #1      O5     1   18   32    0     106.548     -0.518      0.012      0.001     -0.091
 N2   S1 #1      C1    43   18    1    0     101.699      3.685      0.040      0.223      0.607
 C1   S1 #1      N2     1   18   43    0     101.699      3.685      0.012     -0.001     -0.008
 O2   S2 #2      O6    32   18   32    0     120.901     -0.023      0.002      0.000      0.404
 O6   S2 #2      O2    32   18   32    0     120.901     -0.023     -0.002      0.000      0.404
 O2   S2 #2      N1    32   18   43    0     108.093     -0.455      0.002     -0.001      0.384
 N1   S2 #2      O2    43   18   32    0     108.093     -0.455      0.040     -0.013      0.281
 O2   S2 #2      C2    32   18    1    0     107.410      0.344      0.002      0.001      0.390
 C2   S2 #2      O2     1   18   32    0     107.410      0.344      0.012     -0.001     -0.091
 O6   S2 #2      N1    32   18   43    0     110.443      1.895     -0.002     -0.004      0.384
 N1   S2 #2      O6    43   18   32    0     110.443      1.895      0.040      0.053      0.281
 O6   S2 #2      C2    32   18    1    0     106.549     -0.517     -0.002      0.001      0.390
 C2   S2 #2      O6     1   18   32    0     106.549     -0.517      0.012      0.001     -0.091
 N1   S2 #2      C2    43   18    1    0     101.698      3.684      0.040      0.223      0.607
 C2   S2 #2      N1     1   18   43    0     101.698      3.684      0.012     -0.001     -0.008
 N1   O1 #3      C3    43    6    1    0     108.020      2.558      0.021      0.040      0.300
 C3   O1 #3      N1     1    6   43    0     108.020      2.558      0.007      0.013      0.300
 N2   O3 #5      C4    43    6    1    0     108.021      2.559      0.021      0.040      0.300
 C4   O3 #5      N2     1    6   43    0     108.021      2.559      0.007      0.013      0.300
 S2   N1 #9      O1    18   43    6    0     106.341      2.030      0.040      0.101      0.500
 O1   N1 #9      S2     6   43   18    0     106.341      2.030      0.021      0.032      0.300
 S2   N1 #9      N2    18   43   43    0     111.381      2.345      0.040      0.117      0.500
 N2   N1 #9      S2    43   43   18    0     111.381      2.345      0.029      0.051      0.300
 O1   N1 #9      N2     6   43   43    0     111.865      3.213      0.021      0.051      0.300
 N2   N1 #9      O1    43   43    6    0     111.865      3.213      0.029      0.070      0.300
 S1   N2 #10     O3    18   43    6    0     106.342      2.031      0.040      0.101      0.500
 O3   N2 #10     S1     6   43   18    0     106.342      2.031      0.021      0.032      0.300
 S1   N2 #10     N1    18   43   43    0     111.380      2.344      0.040      0.117      0.500
 N1   N2 #10     S1    43   43   18    0     111.380      2.344      0.029      0.051      0.300
 O3   N2 #10     N1     6   43   43    0     111.866      3.214      0.021      0.051      0.300
 N1   N2 #10     O3    43   43    6    0     111.866      3.214      0.029      0.070      0.300
 S1   C1 #11     H1    18    1    5    0     109.350      2.495      0.012      0.016      0.218
 H1   C1 #11     S1     5    1   18    0     109.350      2.495     -0.002     -0.002      0.121
 S1   C1 #11     H2    18    1    5    0     109.955      3.100      0.012      0.020      0.218
 H2   C1 #11     S1     5    1   18    0     109.955      3.100     -0.002     -0.002      0.121
 S1   C1 #11     H3    18    1    5    0     107.473      0.618      0.012      0.004      0.218
 H3   C1 #11     S1     5    1   18    0     107.473      0.618      0.000      0.000      0.121
 H1   C1 #11     H2     5    1    5    0     111.500      2.664     -0.002     -0.002      0.115
 H2   C1 #11     H1     5    1    5    0     111.500      2.664     -0.002     -0.002      0.115
 H1   C1 #11     H3     5    1    5    0     109.302      0.466     -0.002      0.000      0.115
 H3   C1 #11     H1     5    1    5    0     109.302      0.466      0.000      0.000      0.115
 H2   C1 #11     H3     5    1    5    0     109.170      0.334     -0.002      0.000      0.115
 H3   C1 #11     H2     5    1    5    0     109.170      0.334      0.000      0.000      0.115
 S2   C2 #12     H4    18    1    5    0     109.351      2.496      0.012      0.016      0.218
 H4   C2 #12     S2     5    1   18    0     109.351      2.496     -0.002     -0.002      0.121
 S2   C2 #12     H5    18    1    5    0     107.471      0.616      0.012      0.004      0.218
 H5   C2 #12     S2     5    1   18    0     107.471      0.616      0.000      0.000      0.121
 S2   C2 #12     H6    18    1    5    0     109.956      3.101      0.012      0.020      0.218
 H6   C2 #12     S2     5    1   18    0     109.956      3.101     -0.002     -0.002      0.121
 H4   C2 #12     H5     5    1    5    0     109.298      0.462     -0.002      0.000      0.115
 H5   C2 #12     H4     5    1    5    0     109.298      0.462      0.000      0.000      0.115
 H4   C2 #12     H6     5    1    5    0     111.506      2.670     -0.002     -0.002      0.115
 H6   C2 #12     H4     5    1    5    0     111.506      2.670     -0.002     -0.002      0.115
 H5   C2 #12     H6     5    1    5    0     109.169      0.333      0.000      0.000      0.115
 H6   C2 #12     H5     5    1    5    0     109.169      0.333     -0.002      0.000      0.115
 O1   C3 #13     H7     6    1    5    0     108.179     -0.398      0.007     -0.003      0.436
 H7   C3 #13     O1     5    1    6    0     108.179     -0.398      0.000      0.000      0.013
 O1   C3 #13     H8     6    1    5    0     110.151      1.574      0.007      0.011      0.436
 H8   C3 #13     O1     5    1    6    0     110.151      1.574      0.001      0.000      0.013
 O1   C3 #13     H9     6    1    5    0     111.147      2.570      0.007      0.019      0.436
 H9   C3 #13     O1     5    1    6    0     111.147      2.570      0.001      0.000      0.013
 H7   C3 #13     H8     5    1    5    0     108.550     -0.286      0.000      0.000      0.115
 H8   C3 #13     H7     5    1    5    0     108.550     -0.286      0.001      0.000      0.115
 H7   C3 #13     H9     5    1    5    0     108.582     -0.254      0.000      0.000      0.115
 H9   C3 #13     H7     5    1    5    0     108.582     -0.254      0.001      0.000      0.115
 H8   C3 #13     H9     5    1    5    0     110.158      1.322      0.001      0.000      0.115
 H9   C3 #13     H8     5    1    5    0     110.158      1.322      0.001      0.000      0.115
 O3   C4 #14     H10    6    1    5    0     108.180     -0.397      0.007     -0.003      0.436
 H10  C4 #14     O3     5    1    6    0     108.180     -0.397      0.000      0.000      0.013
 O3   C4 #14     H11    6    1    5    0     110.152      1.575      0.007      0.011      0.436
 H11  C4 #14     O3     5    1    6    0     110.152      1.575      0.001      0.000      0.013
 O3   C4 #14     H12    6    1    5    0     111.141      2.564      0.007      0.019      0.436
 H12  C4 #14     O3     5    1    6    0     111.141      2.564      0.001      0.000      0.013
 H10  C4 #14     H11    5    1    5    0     108.551     -0.285      0.000      0.000      0.115
 H11  C4 #14     H10    5    1    5    0     108.551     -0.285      0.001      0.000      0.115
 H10  C4 #14     H12    5    1    5    0     108.584     -0.252      0.000      0.000      0.115
 H12  C4 #14     H10    5    1    5    0     108.584     -0.252      0.001      0.000      0.115
 H11  C4 #14     H12    5    1    5    0     110.158      1.322      0.001      0.000      0.115
 H12  C4 #14     H11    5    1    5    0     110.158      1.322      0.001      0.000      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =     1.5929


 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   O1   N2 #10        18 43  6 43       -52.066       0.000      0.000
 S2   N1   N2   O1 #3         18 43 43  6        54.369       0.000      0.000
 O1   N1   N2   S2 #2          6 43 43 18       -54.639       0.000      0.000
 S1   N2   O3   N1 #9         18 43  6 43       -52.065       0.000      0.000
 S1   N2   N1   O3 #5         18 43 43  6        54.368       0.000      0.000
 O3   N2   N1   S1 #1          6 43 43 18       -54.638       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
 ------------------------------------------------------------------------------------------------------
 S1   N2 #10     O3 #5      C4       18  43   6   1     0    -108.808     0.251   0.000   0.000   0.274
 S1   N2 #10     N1 #9      S2       18  43  43  18     0     100.497     0.285   0.000   0.000   0.375
 S1   N2 #10     N1 #9      O1       18  43  43   6     0    -140.642     0.276   0.000   0.000   0.375
 S2   N1 #9      O1 #3      C3       18  43   6   1     0    -108.807     0.251   0.000   0.000   0.274
 S2   N1 #9      N2 #10     O3       18  43  43   6     0    -140.641     0.276   0.000   0.000   0.375
 O1   N1 #9      S2 #2      O2        6  43  18  32     0      62.300     0.001   0.000   0.000   0.350
 O1   N1 #9      S2 #2      O6        6  43  18  32     0    -163.404     0.062   0.000   0.000   0.350
 O1   N1 #9      S2 #2      C2        6  43  18   1     0     -50.598     0.021   0.000   0.000   0.350
 O1   N1 #9      N2 #10     O3        6  43  43   6     0     -21.780     0.266   0.000   0.000   0.375
 O2   S2 #2      N1 #9      N2       32  18  43  43     0    -175.588     0.005   0.000   0.000   0.350
 O2   S2 #2      C2 #12     H4       32  18   1   5     0    -173.407     0.019   0.000   0.585   0.388
 O2   S2 #2      C2 #12     H5       32  18   1   5     0      68.055     0.520   0.000   0.585   0.388
 O2   S2 #2      C2 #12     H6       32  18   1   5     0     -50.663     0.373   0.000   0.585   0.388
 O3   N2 #10     S1 #1      O4        6  43  18  32     0      62.300     0.001   0.000   0.000   0.350
 O3   N2 #10     S1 #1      O5        6  43  18  32     0    -163.404     0.062   0.000   0.000   0.350
 O3   N2 #10     S1 #1      C1        6  43  18   1     0     -50.599     0.021   0.000   0.000   0.350
 O4   S1 #1      N2 #10     N1       32  18  43  43     0    -175.586     0.005   0.000   0.000   0.350
 O4   S1 #1      C1 #11     H1       32  18   1   5     0    -173.402     0.019   0.000   0.585   0.388
 O4   S1 #1      C1 #11     H2       32  18   1   5     0     -50.666     0.373   0.000   0.585   0.388
 O4   S1 #1      C1 #11     H3       32  18   1   5     0      68.055     0.520   0.000   0.585   0.388
 O5   S1 #1      N2 #10     N1       32  18  43  43     0     -41.291     0.077   0.000   0.000   0.350
 O5   S1 #1      C1 #11     H1       32  18   1   5     0      55.707     0.404   0.000   0.585   0.388
 O5   S1 #1      C1 #11     H2       32  18   1   5     0     178.443     0.001   0.000   0.585   0.388
 O5   S1 #1      C1 #11     H3       32  18   1   5     0     -62.837     0.465   0.000   0.585   0.388
 O6   S2 #2      N1 #9      N2       32  18  43  43     0     -41.292     0.077   0.000   0.000   0.350
 O6   S2 #2      C2 #12     H4       32  18   1   5     0      55.700     0.404   0.000   0.585   0.388
 O6   S2 #2      C2 #12     H5       32  18   1   5     0     -62.838     0.465   0.000   0.585   0.388
 O6   S2 #2      C2 #12     H6       32  18   1   5     0     178.444     0.001   0.000   0.585   0.388
 N1   S2 #2      C2 #12     H4       43  18   1   5     0     -59.997    -0.309   0.000  -0.412   0.121
 N1   S2 #2      C2 #12     H5       43  18   1   5     0    -178.535     0.000   0.000  -0.412   0.121
 N1   S2 #2      C2 #12     H6       43  18   1   5     0      62.747    -0.325   0.000  -0.412   0.121
 N1   O1 #3      C3 #13     H7       43   6   1   5     0     177.082     0.001   0.000   0.000   0.200
 N1   O1 #3      C3 #13     H8       43   6   1   5     0     -64.417     0.003   0.000   0.000   0.200
 N1   O1 #3      C3 #13     H9       43   6   1   5     0      57.962     0.001   0.000   0.000   0.200
 N1   N2 #10     S1 #1      C1       43  43  18   1     0      71.515     0.031   0.000   0.000   0.350
 N1   N2 #10     O3 #5      C4       43  43   6   1     0     129.387     0.258   0.000   0.000   0.274
 N2   S1 #1      C1 #11     H1       43  18   1   5     0     -59.992    -0.309   0.000  -0.412   0.121
 N2   S1 #1      C1 #11     H2       43  18   1   5     0      62.743    -0.325   0.000  -0.412   0.121
 N2   S1 #1      C1 #11     H3       43  18   1   5     0    -178.536     0.000   0.000  -0.412   0.121
 N2   O3 #5      C4 #14     H10      43   6   1   5     0     177.083     0.001   0.000   0.000   0.200
 N2   O3 #5      C4 #14     H11      43   6   1   5     0     -64.414     0.003   0.000   0.000   0.200
 N2   O3 #5      C4 #14     H12      43   6   1   5     0      57.963     0.001   0.000   0.000   0.200
 N2   N1 #9      S2 #2      C2       43  43  18   1     0      71.514     0.031   0.000   0.000   0.350
 N2   N1 #9      O1 #3      C3       43  43   6   1     0     129.388     0.258   0.000   0.000   0.274

   TOTAL TORSION STRAIN ENERGY =     4.8205


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

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    59.151     9.111    34.573   -25.462    45.219     4.820

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 S2 #2      S1 #1       3.658   -0.143    0.812   -0.955  119.302  3.997  0.268 
 O1 #3      S1 #1       3.799   -0.133    0.137   -0.270  -16.991  3.807  0.133 
 O2 #4      O1 #3       2.975    0.228    0.744   -0.516   10.543  3.590  0.076 
 O3 #5      S2 #2       3.799   -0.133    0.137   -0.270  -16.991  3.807  0.133 
 O3 #5      O1 #3       2.520    2.377    3.796   -1.418    3.762  3.558  0.076 
 O4 #6      O3 #5       2.975    0.228    0.744   -0.516   10.543  3.590  0.076 
 O5 #7      S2 #2       3.432   -0.022    0.532   -0.554  -82.618  3.830  0.136 
 O5 #7      O3 #5       3.804   -0.068    0.036   -0.104    8.275  3.590  0.076 
 O6 #8      S1 #1       3.432   -0.022    0.532   -0.555  -82.619  3.830  0.136 
 O6 #8      O1 #3       3.804   -0.068    0.036   -0.104    8.275  3.590  0.076 
 O6 #8      O5 #7       2.889    0.474    1.134   -0.660   47.744  3.620  0.076 
 N1 #9      O4 #6       3.804   -0.072    0.064   -0.135    9.283  3.767  0.072 
 N1 #9      O5 #7       2.917    0.721    1.478   -0.758   12.059  3.767  0.072 
 N2 #10     O2 #4       3.804   -0.072    0.064   -0.135    9.283  3.767  0.072 
 N2 #10     O6 #8       2.917    0.721    1.478   -0.758   12.059  3.767  0.072 
 C1 #11     S2 #2       4.680   -0.075    0.015   -0.091    9.843  3.968  0.135 
 C1 #11     O1 #3       3.962   -0.062    0.036   -0.098   -1.716  3.771  0.068 
 C1 #11     O3 #5       2.871    0.863    1.657   -0.794   -1.767  3.771  0.068 
 C1 #11     N1 #9       3.186    0.304    0.836   -0.532   -1.790  3.914  0.070 
 C2 #12     S1 #1       4.680   -0.076    0.015   -0.091    9.844  3.968  0.135 
 C2 #12     O1 #3       2.871    0.863    1.657   -0.794   -1.767  3.771  0.068 
 C2 #12     O3 #5       3.962   -0.062    0.036   -0.098   -1.716  3.771  0.068 
 C2 #12     N2 #10      3.186    0.304    0.836   -0.532   -1.790  3.914  0.070 
 C3 #13     S1 #1       4.438   -0.098    0.031   -0.129   27.612  3.968  0.135 
 C3 #13     S2 #2       3.433    0.110    0.801   -0.691   26.685  3.968  0.135 
 C3 #13     O2 #4       3.321    0.030    0.359   -0.329  -17.930  3.795  0.069 
 C3 #13     O3 #5       3.478   -0.043    0.187   -0.230   -5.191  3.771  0.068 
 C3 #13     N2 #10      3.392    0.053    0.408   -0.355   -4.478  3.914  0.070 
 C3 #13     C1 #11      4.088   -0.064    0.042   -0.106    2.364  3.938  0.068 
 C3 #13     C2 #12      4.079   -0.065    0.043   -0.108    2.369  3.938  0.068 
 C4 #14     S1 #1       3.433    0.110    0.801   -0.691   26.685  3.968  0.135 
 C4 #14     S2 #2       4.438   -0.098    0.031   -0.129   27.612  3.968  0.135 
 C4 #14     O1 #3       3.478   -0.043    0.187   -0.230   -5.191  3.771  0.068 
 C4 #14     O4 #6       3.321    0.030    0.359   -0.329  -17.930  3.795  0.069 
 C4 #14     N1 #9       3.392    0.053    0.408   -0.355   -4.478  3.914  0.070 
 C4 #14     C1 #11      4.079   -0.065    0.043   -0.108    2.369  3.938  0.068 
 C4 #14     C2 #12      4.088   -0.064    0.042   -0.106    2.364  3.938  0.068 
 H1 #15     O1 #3       3.487   -0.033    0.019   -0.052    0.000  3.325  0.035 
 H1 #15     O3 #5       3.157   -0.031    0.068   -0.099    0.000  3.325  0.035 
 H1 #15     O4 #6       3.530   -0.032    0.019   -0.051    0.000  3.368  0.034 
 H1 #15     O5 #7       2.814    0.085    0.307   -0.222    0.000  3.368  0.034 
 H1 #15     N1 #9       2.849    0.178    0.431   -0.254    0.000  3.563  0.030 
 H1 #15     N2 #10      2.912    0.119    0.339   -0.220    0.000  3.563  0.030 
 H1 #15     C3 #13      3.299   -0.016    0.083   -0.099    0.000  3.599  0.028 
 H2 #16     O3 #5       2.517    0.484    0.912   -0.428    0.000  3.325  0.035 
 H2 #16     O4 #6       2.807    0.090    0.315   -0.225    0.000  3.368  0.034 
 H2 #16     O5 #7       3.524   -0.032    0.019   -0.051    0.000  3.368  0.034 
 H2 #16     N1 #9       3.577   -0.030    0.028   -0.058    0.000  3.563  0.030 
 H2 #16     N2 #10      2.947    0.093    0.297   -0.204    0.000  3.563  0.030 
 H2 #16     C4 #14      3.626   -0.028    0.026   -0.053    0.000  3.599  0.028 
 H3 #17     O4 #6       2.900    0.034    0.217   -0.182    0.000  3.368  0.034 
 H3 #17     O5 #7       2.840    0.067    0.276   -0.209    0.000  3.368  0.034 
 H3 #17     N2 #10      3.699   -0.028    0.018   -0.047    0.000  3.563  0.030 
 H4 #18     O1 #3       3.157   -0.031    0.068   -0.099    0.000  3.325  0.035 
 H4 #18     O2 #4       3.530   -0.032    0.019   -0.051    0.000  3.368  0.034 
 H4 #18     O3 #5       3.487   -0.033    0.019   -0.052    0.000  3.325  0.035 
 H4 #18     O6 #8       2.814    0.085    0.307   -0.222    0.000  3.368  0.034 
 H4 #18     N1 #9       2.912    0.119    0.339   -0.220    0.000  3.563  0.030 
 H4 #18     N2 #10      2.850    0.178    0.431   -0.253    0.000  3.563  0.030 
 H4 #18     C4 #14      3.299   -0.016    0.083   -0.099    0.000  3.599  0.028 
 H5 #19     O2 #4       2.900    0.034    0.217   -0.182    0.000  3.368  0.034 
 H5 #19     O6 #8       2.840    0.067    0.276   -0.209    0.000  3.368  0.034 
 H5 #19     N1 #9       3.699   -0.028    0.018   -0.047    0.000  3.563  0.030 
 H6 #20     O1 #3       2.517    0.484    0.912   -0.428    0.000  3.325  0.035 
 H6 #20     O2 #4       2.807    0.090    0.316   -0.225    0.000  3.368  0.034 
 H6 #20     O6 #8       3.524   -0.032    0.019   -0.051    0.000  3.368  0.034 
 H6 #20     N1 #9       2.947    0.093    0.297   -0.204    0.000  3.563  0.030 
 H6 #20     N2 #10      3.577   -0.030    0.028   -0.058    0.000  3.563  0.030 
 H6 #20     C3 #13      3.626   -0.028    0.026   -0.053    0.000  3.599  0.028 
 H7 #21     N1 #9       3.275   -0.017    0.086   -0.103    0.000  3.563  0.030 
 H8 #22     S1 #1       4.095   -0.039    0.012   -0.050    0.000  3.643  0.054 
 H8 #22     S2 #2       4.044   -0.041    0.014   -0.055    0.000  3.643  0.054 
 H8 #22     O3 #5       3.313   -0.035    0.037   -0.072    0.000  3.325  0.035 
 H8 #22     N1 #9       2.605    0.639    1.090   -0.451    0.000  3.563  0.030 
 H8 #22     N2 #10      3.397   -0.027    0.054   -0.081    0.000  3.563  0.030 
 H8 #22     C1 #11      3.343   -0.020    0.071   -0.091    0.000  3.599  0.028 
 H8 #22     H1 #15      2.501    0.044    0.176   -0.132    0.000  2.970  0.022 
 H9 #23     S2 #2       3.228    0.005    0.243   -0.238    0.000  3.643  0.054 
 H9 #23     O2 #4       2.706    0.190    0.475   -0.285    0.000  3.368  0.034 
 H9 #23     N1 #9       2.566    0.765    1.262   -0.497    0.000  3.563  0.030 
 H9 #23     N2 #10      3.859   -0.025    0.011   -0.035    0.000  3.563  0.030 
 H10 #24    N2 #10      3.275   -0.017    0.086   -0.103    0.000  3.563  0.030 
 H11 #25    S1 #1       4.044   -0.041    0.014   -0.055    0.000  3.643  0.054 
 H11 #25    S2 #2       4.095   -0.039    0.012   -0.050    0.000  3.643  0.054 
 H11 #25    O1 #3       3.313   -0.035    0.037   -0.072    0.000  3.325  0.035 
 H11 #25    N1 #9       3.397   -0.027    0.054   -0.081    0.000  3.563  0.030 
 H11 #25    N2 #10      2.605    0.639    1.090   -0.451    0.000  3.563  0.030 
 H11 #25    C2 #12      3.343   -0.020    0.071   -0.091    0.000  3.599  0.028 
 H11 #25    H4 #18      2.501    0.044    0.176   -0.132    0.000  2.970  0.022 
 H12 #26    S1 #1       3.228    0.005    0.243   -0.238    0.000  3.643  0.054 
 H12 #26    O4 #6       2.706    0.190    0.475   -0.285    0.000  3.368  0.034 
 H12 #26    N1 #9       3.859   -0.025    0.011   -0.035    0.000  3.563  0.030 
 H12 #26    N2 #10      2.566    0.765    1.262   -0.497    0.000  3.563  0.030 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


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

 New Subject Molecule:
                                                                       9832115521

 
 
 New Structure Name/Conformational Index: DAHBAP

 RING  1 HAS   1 SUBRINGS
      PI PAIR ON SP2-N           4
 SUBRING  1 has  6 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>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 O1 #1         6    O2 #2         7    O3 #3         7    N1 #4        10
 N2 #5        10    C6 #6         2    C5 #7         2    C4 #8         2
 C3 #9         2    C2 #10        3    C7 #11        3    C8 #12        1
 C9 #13        1    H3 #14        5    H4 #15        5    H5 #16        5
 H1 #17       21    H81 #18       5    H82 #19       5    H83 #20       5
 H91 #21       5    H92 #22       5    H93 #23       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 O1 #1       -O-    O2 #2       O=CN   O3 #3       O=CN   N1 #4       NC=O
 N2 #5       NC=O   C6 #6       C=C    C5 #7       C=C    C4 #8       C=C 
 C3 #9       C=C    C2 #10      C=ON   C7 #11      C=ON   C8 #12      CR  
 C9 #13      CR     H3 #14      HC     H4 #15      HC     H5 #16      HC  
 H1 #17      HO     H81 #18     HC     H82 #19     HC     H83 #20     HC  
 H91 #21     HC     H92 #22     HC     H93 #23     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 O1 #1     -0.435    O2 #2     -0.570    O3 #3     -0.570    N1 #4     -0.134
 N2 #5     -0.660    C6 #6      0.123    C5 #7     -0.150    C4 #8     -0.150
 C3 #9     -0.136    C2 #10     0.616    C7 #11     0.616    C8 #12     0.300
 C9 #13     0.300    H3 #14     0.150    H4 #15     0.150    H5 #16     0.150
 H1 #17     0.400    H81 #18    0.000    H82 #19    0.000    H83 #20    0.000
 H91 #21    0.000    H92 #22    0.000    H93 #23    0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 O1 #1      0.000    O2 #2      0.000    O3 #3      0.000    N1 #4      0.000
 N2 #5      0.000    C6 #6      0.000    C5 #7      0.000    C4 #8      0.000
 C3 #9      0.000    C2 #10     0.000    C7 #11     0.000    C8 #12     0.000
 C9 #13     0.000    H3 #14     0.000    H4 #15     0.000    H5 #16     0.000
 H1 #17     0.000    H81 #18    0.000    H82 #19    0.000    H83 #20    0.000
 H91 #21    0.000    H92 #22    0.000    H93 #23    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     41.42849
 
 Bond Stretching          1.21001
 Angle Bending            8.52394
 Out-of-Plane Bending    -0.06568
 Stretch-Bend             0.73660
 Bond Torsion
     Rotatable Bonds      5.20610
     Ring Bonds           1.85708
     Total Torsion        7.06318
 Nonbonded
     vdW Repulsion       47.28774
     vdW Attraction     -24.30702
     Net vdW             22.98073
 Electrostatic            0.97971
 
     RMS gradient =  2.08E-02 Kcal/A
 OPTIMOL>  # anal
 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      N1 #4          6   10     0      1.411    1.410    0.001     0.001     5.982
 O1 #1      H1 #17         6   21     0      0.980    0.972    0.008     0.039     7.794
 O2 #2      C2 #10         7    3     0      1.228    1.222    0.006     0.038    12.950
 O3 #3      C7 #11         7    3     0      1.232    1.222    0.010     0.093    12.950
 N1 #4      C6 #6         10    2     0      1.373    1.362    0.011     0.057     6.329
 N1 #4      C2 #10        10    3     0      1.377    1.369    0.008     0.029     5.829
 N2 #5      C7 #11        10    3     0      1.390    1.369    0.021     0.177     5.829
 N2 #5      C8 #12        10    1     0      1.453    1.436    0.017     0.089     4.664
 N2 #5      C9 #13        10    1     0      1.456    1.436    0.020     0.128     4.664
 C6 #6      C5 #7          2    2     0      1.344    1.333    0.011     0.087     9.505
 C6 #6      C7 #11         2    3     1      1.491    1.468    0.023     0.164     4.565
 C5 #7      C4 #8          2    2     1      1.447    1.430    0.017     0.111     5.310
 C5 #7      H3 #14         2    5     0      1.086    1.083    0.003     0.004     5.170
 C4 #8      C3 #9          2    2     0      1.342    1.333    0.009     0.051     9.505
 C4 #8      H4 #15         2    5     0      1.086    1.083    0.003     0.003     5.170
 C3 #9      C2 #10         2    3     1      1.489    1.468    0.021     0.137     4.565
 C3 #9      H5 #16         2    5     0      1.082    1.083   -0.001     0.000     5.170
 C8 #12     H81 #18        1    5     0      1.094    1.093    0.001     0.000     4.766
 C8 #12     H82 #19        1    5     0      1.093    1.093    0.000     0.000     4.766
 C8 #12     H83 #20        1    5     0      1.094    1.093    0.001     0.000     4.766
 C9 #13     H91 #21        1    5     0      1.091    1.093   -0.002     0.001     4.766
 C9 #13     H92 #22        1    5     0      1.094    1.093    0.001     0.000     4.766
 C9 #13     H93 #23        1    5     0      1.094    1.093    0.001     0.001     4.766

      TOTAL BOND STRAIN ENERGY =     1.2100


 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
 -------------------------------------------------------------------------------------------------
 N1   O1 #1      H1    10    6   21    0     101.524     99.688      1.836      0.067      0.923
 O1   N1 #4      C6     6   10    2    0     117.794    111.609      6.185      1.128      1.405
 O1   N1 #4      C2     6   10    3    0     117.131    110.133      6.998      0.980      0.960
 C6   N1 #4      C2     2   10    3    0     124.838    120.703      4.135      0.364      1.000
 C7   N2 #5      C8     3   10    1    0     118.430    119.600     -1.170      0.025      0.821
 C7   N2 #5      C9     3   10    1    0     124.870    119.600      5.270      0.481      0.821
 C8   N2 #5      C9     1   10    1    0     115.954    117.909     -1.955      0.095      1.117
 N1   C6 #6      C5    10    2    2    0     119.489    120.828     -1.339      0.040      1.003
 N1   C6 #6      C7    10    2    3    1     122.675    115.698      6.977      1.055      1.039
 C5   C6 #6      C7     2    2    3    1     117.814    111.297      6.517      0.484      0.545
 C6   C5 #7      C4     2    2    2    1     119.825    121.550     -1.725      0.049      0.747
 C6   C5 #7      H3     2    2    5    0     121.509    121.004      0.505      0.003      0.535
 C4   C5 #7      H3     2    2    5    1     118.663    118.442      0.221      0.000      0.463
 C5   C4 #8      C3     2    2    2    1     120.922    121.550     -0.628      0.006      0.747
 C5   C4 #8      H4     2    2    5    1     118.115    118.442     -0.327      0.001      0.463
 C3   C4 #8      H4     2    2    5    0     120.961    121.004     -0.043      0.000      0.535
 C4   C3 #9      C2     2    2    3    1     119.643    111.297      8.346      0.784      0.545
 C4   C3 #9      H5     2    2    5    0     123.270    121.004      2.266      0.059      0.535
 C2   C3 #9      H5     3    2    5    1     117.084    117.291     -0.207      0.000      0.487
 O2   C2 #10     N1     7    3   10    0     123.649    127.152     -3.503      0.250      0.907
 O2   C2 #10     C3     7    3    2    1     121.126    122.623     -1.497      0.046      0.936
 N1   C2 #10     C3    10    3    2    1     115.225    111.721      3.504      0.274      1.042
 O3   C7 #11     N2     7    3   10    0     123.233    127.152     -3.919      0.314      0.907
 O3   C7 #11     C6     7    3    2    1     118.594    122.623     -4.029      0.343      0.936
 N2   C7 #11     C6    10    3    2    1     118.097    111.721      6.376      0.887      1.042
 N2   C8 #12     H81   10    1    5    0     108.593    107.646      0.947      0.014      0.740
 N2   C8 #12     H82   10    1    5    0     112.349    107.646      4.703      0.347      0.740
 N2   C8 #12     H83   10    1    5    0     108.973    107.646      1.327      0.028      0.740
 H81  C8 #12     H82    5    1    5    0     108.735    108.836     -0.101      0.000      0.516
 H81  C8 #12     H83    5    1    5    0     109.478    108.836      0.642      0.005      0.516
 H82  C8 #12     H83    5    1    5    0     108.680    108.836     -0.156      0.000      0.516
 N2   C9 #13     H91   10    1    5    0     112.214    107.646      4.568      0.328      0.740
 N2   C9 #13     H92   10    1    5    0     108.727    107.646      1.081      0.019      0.740
 N2   C9 #13     H93   10    1    5    0     109.019    107.646      1.373      0.030      0.740
 H91  C9 #13     H92    5    1    5    0     109.544    108.836      0.708      0.006      0.516
 H91  C9 #13     H93    5    1    5    0     108.014    108.836     -0.822      0.008      0.516
 H92  C9 #13     H93    5    1    5    0     109.284    108.836      0.448      0.002      0.516

     TOTAL ANGLE STRAIN ENERGY =     8.5239


 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
 -------------------------------------------------------------------------------------------------
 N1   O1 #1      H1    10    6   21    0     101.524      1.836      0.001      0.002      0.419
 H1   O1 #1      N1    21    6   10    0     101.524      1.836      0.008      0.006      0.158
 O1   N1 #4      C6     6   10    2    0     117.794      6.185      0.001      0.006      0.300
 C6   N1 #4      O1     2   10    6    0     117.794      6.185      0.011      0.053      0.300
 O1   N1 #4      C2     6   10    3    0     117.131      6.998      0.001      0.011      0.513
 C2   N1 #4      O1     3   10    6    0     117.131      6.998      0.008      0.074      0.497
 C6   N1 #4      C2     2   10    3    0     124.838      4.135      0.011      0.035      0.300
 C2   N1 #4      C6     3   10    2    0     124.838      4.135      0.008      0.026      0.300
 C7   N2 #5      C8     3   10    1    0     118.430     -1.170      0.021     -0.021      0.340
 C8   N2 #5      C7     1   10    3    0     118.430     -1.170      0.017      0.001     -0.021
 C7   N2 #5      C9     3   10    1    0     124.870      5.270      0.021      0.094      0.340
 C9   N2 #5      C7     1   10    3    0     124.870      5.270      0.020     -0.006     -0.021
 C8   N2 #5      C9     1   10    1    0     115.954     -1.955      0.017     -0.005      0.063
 C9   N2 #5      C8     1   10    1    0     115.954     -1.955      0.020     -0.006      0.063
 N1   C6 #6      C5    10    2    2    0     119.489     -1.339      0.011     -0.011      0.300
 C5   C6 #6      N1     2    2   10    0     119.489     -1.339      0.011     -0.012      0.300
 N1   C6 #6      C7    10    2    3    1     122.675      6.977      0.011      0.059      0.300
 C7   C6 #6      N1     3    2   10    1     122.675      6.977      0.023      0.120      0.300
 C5   C6 #6      C7     2    2    3    2     117.814      6.517      0.011      0.029      0.155
 C7   C6 #6      C5     3    2    2    2     117.814      6.517      0.023      0.042      0.112
 C6   C5 #7      C4     2    2    2    1     119.825     -1.725      0.011     -0.011      0.219
 C4   C5 #7      C6     2    2    2    1     119.825     -1.725      0.017     -0.019      0.250
 C6   C5 #7      H3     2    2    5    0     121.509      0.505      0.011      0.003      0.207
 H3   C5 #7      C6     5    2    2    0     121.509      0.505      0.003      0.001      0.157
 C4   C5 #7      H3     2    2    5    1     118.663      0.221      0.017      0.003      0.267
 H3   C5 #7      C4     5    2    2    1     118.663      0.221      0.003      0.000      0.159
 C5   C4 #8      C3     2    2    2    1     120.922     -0.628      0.017     -0.007      0.250
 C3   C4 #8      C5     2    2    2    1     120.922     -0.628      0.009     -0.003      0.219
 C5   C4 #8      H4     2    2    5    1     118.115     -0.327      0.017     -0.004      0.267
 H4   C4 #8      C5     5    2    2    1     118.115     -0.327      0.003      0.000      0.159
 C3   C4 #8      H4     2    2    5    0     120.961     -0.043      0.009      0.000      0.207
 H4   C4 #8      C3     5    2    2    0     120.961     -0.043      0.003      0.000      0.157
 C4   C3 #9      C2     2    2    3    2     119.643      8.346      0.009      0.028      0.155
 C2   C3 #9      C4     3    2    2    2     119.643      8.346      0.021      0.049      0.112
 C4   C3 #9      H5     2    2    5    0     123.270      2.266      0.009      0.010      0.207
 H5   C3 #9      C4     5    2    2    0     123.270      2.266     -0.001     -0.001      0.157
 C2   C3 #9      H5     3    2    5    1     117.084     -0.207      0.021     -0.003      0.264
 H5   C3 #9      C2     5    2    3    1     117.084     -0.207     -0.001      0.000      0.156
 O2   C2 #10     N1     7    3   10    0     123.649     -3.503      0.006     -0.044      0.771
 N1   C2 #10     O2    10    3    7    0     123.649     -3.503      0.008     -0.026      0.353
 O2   C2 #10     C3     7    3    2    1     121.126     -1.497      0.006     -0.019      0.794
 C3   C2 #10     O2     2    3    7    1     121.126     -1.497      0.021     -0.017      0.214
 N1   C2 #10     C3    10    3    2    1     115.225      3.504      0.008      0.045      0.600
 C3   C2 #10     N1     2    3   10    1     115.225      3.504      0.021      0.055      0.298
 O3   C7 #11     N2     7    3   10    0     123.233     -3.919      0.010     -0.077      0.771
 N2   C7 #11     O3    10    3    7    0     123.233     -3.919      0.021     -0.073      0.353
 O3   C7 #11     C6     7    3    2    1     118.594     -4.029      0.010     -0.081      0.794
 C6   C7 #11     O3     2    3    7    1     118.594     -4.029      0.023     -0.050      0.214
 N2   C7 #11     C6    10    3    2    1     118.097      6.376      0.021      0.202      0.600
 C6   C7 #11     N2     2    3   10    1     118.097      6.376      0.023      0.109      0.298
 N2   C8 #12     H81   10    1    5    0     108.593      0.947      0.017      0.010      0.261
 H81  C8 #12     N2     5    1   10    0     108.593      0.947      0.001      0.000      0.043
 N2   C8 #12     H82   10    1    5    0     112.349      4.703      0.017      0.051      0.261
 H82  C8 #12     N2     5    1   10    0     112.349      4.703      0.000      0.000      0.043
 N2   C8 #12     H83   10    1    5    0     108.973      1.327      0.017      0.014      0.261
 H83  C8 #12     N2     5    1   10    0     108.973      1.327      0.001      0.000      0.043
 H81  C8 #12     H82    5    1    5    0     108.735     -0.101      0.001      0.000      0.115
 H82  C8 #12     H81    5    1    5    0     108.735     -0.101      0.000      0.000      0.115
 H81  C8 #12     H83    5    1    5    0     109.478      0.642      0.001      0.000      0.115
 H83  C8 #12     H81    5    1    5    0     109.478      0.642      0.001      0.000      0.115
 H82  C8 #12     H83    5    1    5    0     108.680     -0.156      0.000      0.000      0.115
 H83  C8 #12     H82    5    1    5    0     108.680     -0.156      0.001      0.000      0.115
 N2   C9 #13     H91   10    1    5    0     112.214      4.568      0.020      0.060      0.261
 H91  C9 #13     N2     5    1   10    0     112.214      4.568     -0.002     -0.001      0.043
 N2   C9 #13     H92   10    1    5    0     108.727      1.081      0.020      0.014      0.261
 H92  C9 #13     N2     5    1   10    0     108.727      1.081      0.001      0.000      0.043
 N2   C9 #13     H93   10    1    5    0     109.019      1.373      0.020      0.018      0.261
 H93  C9 #13     N2     5    1   10    0     109.019      1.373      0.001      0.000      0.043
 H91  C9 #13     H92    5    1    5    0     109.544      0.708     -0.002      0.000      0.115
 H92  C9 #13     H91    5    1    5    0     109.544      0.708      0.001      0.000      0.115
 H91  C9 #13     H93    5    1    5    0     108.014     -0.822     -0.002      0.000      0.115
 H93  C9 #13     H91    5    1    5    0     108.014     -0.822      0.001      0.000      0.115
 H92  C9 #13     H93    5    1    5    0     109.284      0.448      0.001      0.000      0.115
 H93  C9 #13     H92    5    1    5    0     109.284      0.448      0.001      0.000      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.7366


 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   N1   C6   C2 #10         6 10  2  3        -4.731      -0.010     -0.020
 O1   N1   C2   C6 #6          6 10  3  2         4.703      -0.010     -0.020
 C6   N1   C2   O1 #1          2 10  3  6        -5.100      -0.011     -0.020
 C7   N2   C8   C9 #13         3 10  1  1         8.450      -0.031     -0.020
 C7   N2   C9   C8 #12         3 10  1  1        -9.062      -0.036     -0.020
 C8   N2   C9   C7 #11         1 10  1  3         8.263      -0.030     -0.020
 N1   C6   C5   C7 #11        10  2  2  3         1.468       0.001      0.020
 N1   C6   C7   C5 #7         10  2  3  2        -1.518       0.001      0.020
 C5   C6   C7   N1 #4          2  2  3 10         1.445       0.001      0.020
 C6   C5   C4   H3 #14         2  2  2  5         0.567       0.000      0.013
 C6   C5   H3   C4 #8          2  2  5  2        -0.577       0.000      0.013
 C4   C5   H3   C6 #6          2  2  5  2         0.561       0.000      0.013
 C5   C4   C3   H4 #15         2  2  2  5         0.487       0.000      0.013
 C5   C4   H4   C3 #9          2  2  5  2        -0.474       0.000      0.013
 C3   C4   H4   C5 #7          2  2  5  2         0.487       0.000      0.013
 C4   C3   C2   H5 #16         2  2  3  5         0.573       0.000      0.012
 C4   C3   H5   C2 #10         2  2  5  3        -0.596       0.000      0.012
 C2   C3   H5   C4 #8          3  2  5  2         0.560       0.000      0.012
 O2   C2   N1   C3 #9          7  3 10  2        -0.244       0.000      0.116
 O2   C2   C3   N1 #4          7  3  2 10         0.238       0.000      0.116
 N1   C2   C3   O2 #2         10  3  2  7        -0.225       0.000      0.116
 O3   C7   N2   C6 #6          7  3 10  2        -2.862       0.021      0.116
 O3   C7   C6   N2 #5          7  3  2 10         2.726       0.019      0.116
 N2   C7   C6   O3 #3         10  3  2  7        -2.714       0.019      0.116

     TOTAL OUT-OF-PLANE STRAIN ENERGY =    -0.0657


 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   N1 #4      C6 #6      C5        6  10   2   2     0     175.527     0.036   0.000   6.000   0.000
 O1   N1 #4      C6 #6      C7        6  10   2   3     2      -2.728     0.014   0.000   6.000   0.000
 O1   N1 #4      C2 #10     O2        6  10   3   7     0       2.774     0.677   1.107   8.631  -0.452
 O1   N1 #4      C2 #10     C3        6  10   3   2     2    -176.956     0.017   0.000   6.000   0.000
 O2   C2 #10     N1 #4      C6        7   3  10   2     0     177.041     0.016   0.000   6.000   0.000
 O2   C2 #10     C3 #9      C4        7   3   2   2     1    -177.747     0.003   0.362   1.978   0.000
 O2   C2 #10     C3 #9      H5        7   3   2   5     1       1.609     0.002   0.000   2.046   0.000
 O3   C7 #11     N2 #5      C8        7   3  10   1     0     -10.944    -0.224  -0.319   6.294  -0.147
 O3   C7 #11     N2 #5      C9        7   3  10   1     0     179.374     0.001  -0.319   6.294  -0.147
 O3   C7 #11     C6 #6      N1        7   3   2  10     1     114.920     2.056   0.000   2.500   0.000
 O3   C7 #11     C6 #6      C5        7   3   2   2     1     -63.363     1.843   0.362   1.978   0.000
 N1   C6 #6      C5 #7      C4       10   2   2   2     0       0.895     0.003   0.000  12.000   0.000
 N1   C6 #6      C5 #7      H3       10   2   2   5     0    -178.440     0.009   0.000  12.000   0.000
 N1   C6 #6      C7 #11     N2       10   2   3  10     1     -68.171     2.154   0.000   2.500   0.000
 N1   C2 #10     C3 #9      C4       10   3   2   2     1       1.990     0.476   0.095   1.583   0.380
 N1   C2 #10     C3 #9      H5       10   3   2   5     1    -178.654     0.001   0.000   1.395   0.227
 N2   C7 #11     C6 #6      C5       10   3   2   2     1     113.546     1.728   0.095   1.583   0.380
 C6   N1 #4      O1 #1      H1        2  10   6  21     0    -169.031    -0.051   1.200   0.500  -1.000
 C6   N1 #4      C2 #10     C3        2  10   3   2     2      -2.689     0.013   0.000   6.000   0.000
 C6   C5 #7      C4 #8      C3        2   2   2   2     1      -1.465     0.971   0.094   1.621   0.877
 C6   C5 #7      C4 #8      H4        2   2   2   5     1     179.087     0.000   0.317   1.421  -0.870
 C6   C7 #11     N2 #5      C8        2   3  10   1     2     172.301     0.108   0.000   6.000   0.000
 C6   C7 #11     N2 #5      C9        2   3  10   1     2       2.618     0.013   0.000   6.000   0.000
 C5   C6 #6      N1 #4      C2        2   2  10   3     0       1.295     0.003   0.000   6.000   0.000
 C5   C4 #8      C3 #9      C2        2   2   2   3     0      -0.046     0.000   0.000  12.000   0.000
 C5   C4 #8      C3 #9      H5        2   2   2   5     0    -179.360     0.001   0.000  12.000   0.000
 C4   C5 #7      C6 #6      C7        2   2   2   3     0     179.236     0.002   0.000  12.000   0.000
 C3   C4 #8      C5 #7      H3        2   2   2   5     1     177.888    -0.001   0.317   1.421  -0.870
 C2   N1 #4      O1 #1      H1        3  10   6  21     0       5.651    -0.610   0.529   0.000  -1.163
 C2   N1 #4      C6 #6      C7        3  10   2   3     2    -176.961     0.017   0.000   6.000   0.000
 C2   C3 #9      C4 #8      H4        3   2   2   5     0     179.387     0.001   0.000  12.000   0.000
 C7   N2 #5      C8 #12     H81       3  10   1   5     0    -108.195     0.527  -2.099   1.363   0.021
 C7   N2 #5      C8 #12     H82       3  10   1   5     0      12.117    -1.997  -2.099   1.363   0.021
 C7   N2 #5      C8 #12     H83       3  10   1   5     0     132.617     0.418  -2.099   1.363   0.021
 C7   N2 #5      C9 #13     H91       3  10   1   5     0     -23.865    -1.772  -2.099   1.363   0.021
 C7   N2 #5      C9 #13     H92       3  10   1   5     0      97.467     0.441  -2.099   1.363   0.021
 C7   N2 #5      C9 #13     H93       3  10   1   5     0    -143.475     0.291  -2.099   1.363   0.021
 C7   C6 #6      C5 #7      H3        3   2   2   5     0      -0.099     0.000   0.000  12.000   0.000
 C8   N2 #5      C9 #13     H91       1  10   1   5     0     166.224     0.097   0.000   0.000   0.779
 C8   N2 #5      C9 #13     H92       1  10   1   5     0     -72.445     0.080   0.000   0.000   0.779
 C8   N2 #5      C9 #13     H93       1  10   1   5     0      46.614     0.092   0.000   0.000   0.779
 C9   N2 #5      C8 #12     H81       1  10   1   5     0      62.399     0.003   0.000   0.000   0.779
 C9   N2 #5      C8 #12     H82       1  10   1   5     0    -177.289     0.004   0.000   0.000   0.779
 C9   N2 #5      C8 #12     H83       1  10   1   5     0     -56.789     0.005   0.000   0.000   0.779
 H3   C5 #7      C4 #8      H4        5   2   2   5     1      -1.559    -0.405  -0.406   1.767   0.000
 H4   C4 #8      C3 #9      H5        5   2   2   5     0       0.072     0.000   0.000  12.000   0.000

   TOTAL TORSION STRAIN ENERGY =     7.0632


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

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    29.167    22.981    47.288   -24.307     0.980     5.206

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 O2 #2      O1 #1       2.712    0.838    1.673   -0.834   22.381  3.526  0.076 
 O3 #3      O1 #1       3.665   -0.072    0.046   -0.118   22.186  3.526  0.076 
 N1 #4      O3 #3       3.395   -0.035    0.218   -0.253    5.502  3.717  0.070 
 N2 #5      O1 #1       3.155    0.139    0.571   -0.431   29.788  3.742  0.071 
 N2 #5      N1 #4       3.181    0.286    0.819   -0.533    6.793  3.890  0.072 
 C6 #6      O2 #2       3.564   -0.027    0.198   -0.225   -4.848  3.916  0.061 
 C5 #7      O1 #1       3.619   -0.037    0.180   -0.217    4.435  3.936  0.063 
 C5 #7      O2 #2       4.050   -0.058    0.039   -0.098    6.924  3.916  0.061 
 C5 #7      O3 #3       2.960    0.853    1.598   -0.745    7.074  3.916  0.061 
 C5 #7      N2 #5       3.431    0.121    0.524   -0.403    7.086  4.055  0.068 
 C4 #8      O1 #1       4.150   -0.057    0.032   -0.089    5.164  3.936  0.063 
 C4 #8      O2 #2       3.562   -0.027    0.199   -0.226    5.896  3.916  0.061 
 C4 #8      O3 #3       4.328   -0.047    0.017   -0.063    6.485  3.916  0.061 
 C4 #8      N1 #4       2.741    3.453    5.150   -1.696    1.787  4.055  0.068 
 C3 #9      O1 #1       3.718   -0.053    0.129   -0.182    3.904  3.936  0.063 
 C3 #9      C6 #6       2.806    3.813    5.620   -1.807   -1.459  4.193  0.068 
 C2 #10     N2 #5       4.491   -0.046    0.013   -0.059  -29.722  3.938  0.070 
 C2 #10     C5 #7       2.822    2.791    4.270   -1.478   -8.007  4.095  0.067 
 C7 #11     O1 #1       2.837    1.108    1.997   -0.889  -23.129  3.799  0.067 
 C7 #11     C4 #8       3.774   -0.042    0.186   -0.228   -6.014  4.095  0.067 
 C7 #11     C3 #9       4.295   -0.062    0.036   -0.098   -6.379  4.095  0.067 
 C7 #11     C2 #10      3.805   -0.062    0.121   -0.183   24.483  3.984  0.068 
 C8 #12     O1 #1       4.200   -0.050    0.017   -0.067  -10.213  3.771  0.068 
 C8 #12     O3 #3       2.776    1.211    2.137   -0.926  -15.073  3.747  0.067 
 C8 #12     N1 #4       4.496   -0.045    0.011   -0.056   -2.927  3.914  0.070 
 C8 #12     C6 #6       3.800   -0.050    0.160   -0.210    2.396  4.075  0.067 
 C9 #13     O1 #1       3.156    0.162    0.594   -0.432  -13.538  3.771  0.068 
 C9 #13     O3 #3       3.653   -0.065    0.092   -0.157  -11.504  3.747  0.067 
 C9 #13     N1 #4       3.221    0.244    0.740   -0.496   -4.068  3.914  0.070 
 C9 #13     C6 #6       2.928    1.760    2.888   -1.128    3.098  4.075  0.067 
 C9 #13     C5 #7       3.841   -0.055    0.140   -0.196   -3.841  4.075  0.067 
 C9 #13     C2 #10      4.323   -0.055    0.022   -0.076   14.029  3.961  0.068 
 H3 #14     O3 #3       2.874    0.014    0.185   -0.171   -9.710  3.280  0.036 
 H3 #14     N1 #4       3.346   -0.024    0.066   -0.090   -1.468  3.563  0.030 
 H3 #14     N2 #5       3.607   -0.029    0.025   -0.055   -8.992  3.563  0.030 
 H3 #14     C3 #9       3.390   -0.003    0.099   -0.102   -1.473  3.793  0.025 
 H3 #14     C2 #10      3.908   -0.023    0.011   -0.034    7.747  3.633  0.027 
 H3 #14     C7 #11      2.637    0.643    1.079   -0.436    8.558  3.633  0.027 
 H4 #15     N1 #4       3.826   -0.025    0.012   -0.037   -1.716  3.563  0.030 
 H4 #15     C6 #6       3.379   -0.001    0.103   -0.104    1.344  3.793  0.025 
 H4 #15     C2 #10      3.450   -0.024    0.053   -0.077    6.570  3.633  0.027 
 H4 #15     H3 #14      2.480    0.054    0.193   -0.139    2.215  2.970  0.022 
 H5 #16     O2 #2       2.618    0.224    0.536   -0.312   -7.981  3.280  0.036 
 H5 #16     N1 #4       3.388   -0.026    0.056   -0.083   -1.451  3.563  0.030 
 H5 #16     C6 #6       3.887   -0.024    0.018   -0.042    1.561  3.793  0.025 
 H5 #16     C5 #7       3.433   -0.009    0.085   -0.094   -1.609  3.793  0.025 
 H5 #16     H4 #15      2.494    0.047    0.181   -0.134    2.203  2.970  0.022 
 H1 #17     O2 #2       2.121    0.013    0.109   -0.095  -34.873  2.443  0.019 
 H1 #17     C6 #6       3.121   -0.017    0.093   -0.110    3.877  3.403  0.031 
 H1 #17     C2 #10      2.253    1.497    2.263   -0.765   26.624  3.299  0.033 
 H81 #18    O3 #3       3.444   -0.033    0.019   -0.053    0.000  3.280  0.036 
 H81 #18    C7 #11      3.071    0.051    0.215   -0.164    0.000  3.633  0.027 
 H81 #18    C9 #13      2.735    0.367    0.700   -0.333    0.000  3.599  0.028 
 H82 #19    O3 #3       2.359    0.947    1.557   -0.610    0.000  3.280  0.036 
 H82 #19    C6 #6       4.036   -0.022    0.011   -0.033    0.000  3.793  0.025 
 H82 #19    C7 #11      2.550    0.945    1.485   -0.540    0.000  3.633  0.027 
 H82 #19    C9 #13      3.414   -0.025    0.055   -0.079    0.000  3.599  0.028 
 H83 #20    O3 #3       3.595   -0.029    0.011   -0.040    0.000  3.280  0.036 
 H83 #20    C7 #11      3.221    0.002    0.122   -0.120    0.000  3.633  0.027 
 H83 #20    C9 #13      2.698    0.439    0.802   -0.362    0.000  3.599  0.028 
 H91 #21    O1 #1       3.076   -0.024    0.094   -0.117    0.000  3.325  0.035 
 H91 #21    N1 #4       2.750    0.312    0.631   -0.319    0.000  3.563  0.030 
 H91 #21    C6 #6       2.540    1.371    2.023   -0.652    0.000  3.793  0.025 
 H91 #21    C5 #7       3.241    0.032    0.169   -0.137    0.000  3.793  0.025 
 H91 #21    C4 #8       4.001   -0.022    0.012   -0.035    0.000  3.793  0.025 
 H91 #21    C2 #10      3.620   -0.027    0.029   -0.056    0.000  3.633  0.027 
 H91 #21    C7 #11      2.703    0.475    0.847   -0.372    0.000  3.633  0.027 
 H91 #21    C8 #12      3.400   -0.024    0.057   -0.081    0.000  3.599  0.028 
 H92 #22    O1 #1       2.799    0.072    0.288   -0.216    0.000  3.325  0.035 
 H92 #22    N1 #4       3.308   -0.021    0.076   -0.097    0.000  3.563  0.030 
 H92 #22    C6 #6       3.415   -0.006    0.091   -0.097    0.000  3.793  0.025 
 H92 #22    C7 #11      3.074    0.049    0.212   -0.163    0.000  3.633  0.027 
 H92 #22    C8 #12      2.816    0.240    0.515   -0.276    0.000  3.599  0.028 
 H92 #22    H81 #18     2.644    0.000    0.092   -0.092    0.000  2.970  0.022 
 H93 #23    C6 #6       3.863   -0.024    0.019   -0.044    0.000  3.793  0.025 
 H93 #23    C7 #11      3.326   -0.015    0.083   -0.098    0.000  3.633  0.027 
 H93 #23    C8 #12      2.629    0.608    1.036   -0.428    0.000  3.599  0.028 
 H93 #23    H81 #18     2.958   -0.022    0.023   -0.044    0.000  2.970  0.022 
 H93 #23    H83 #20     2.398    0.108    0.281   -0.173    0.000  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


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

 New Subject Molecule:
                                                                       9832115521

 
 
 New Structure Name/Conformational Index: DAHNAB
 
 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>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 SI1 #1       19    CL1 #2       12    C1 #3         1    C2 #4         1
 C3 #5         1    H11 #6        5    H12 #7        5    H13 #8        5
 H21 #9        5    H22 #10       5    H31 #11       5    H32 #12       5
 H33 #13       5    C2A #14       1    SI1A #15     19    H21A #16      5
 H22A #17      5    CL1A #18     12    C1A #19       1    C3A #20       1
 H11A #21      5    H12A #22      5    H13A #23      5    H31A #24      5
 H32A #25      5    H33A #26      5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 SI1 #1      SI     CL1 #2      CL     C1 #3       CR     C2 #4       CR  
 C3 #5       CR     H11 #6      HC     H12 #7      HC     H13 #8      HC  
 H21 #9      HC     H22 #10     HC     H31 #11     HC     H32 #12     HC  
 H33 #13     HC     C2A #14     CR     SI1A #15    SI     H21A #16    HC  
 H22A #17    HC     CL1A #18    CL     C1A #19     CR     C3A #20     CR  
 H11A #21    HC     H12A #22    HC     H13A #23    HC     H31A #24    HC  
 H32A #25    HC     H33A #26    HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 SI1 #1     0.612    CL1 #2    -0.370    C1 #3     -0.081    C2 #4     -0.081
 C3 #5     -0.081    H11 #6     0.000    H12 #7     0.000    H13 #8     0.000
 H21 #9     0.000    H22 #10    0.000    H31 #11    0.000    H32 #12    0.000
 H33 #13    0.000    C2A #14   -0.081    SI1A #15   0.612    H21A #16   0.000
 H22A #17   0.000    CL1A #18  -0.370    C1A #19   -0.081    C3A #20   -0.081
 H11A #21   0.000    H12A #22   0.000    H13A #23   0.000    H31A #24   0.000
 H32A #25   0.000    H33A #26   0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 SI1 #1     0.000    CL1 #2     0.000    C1 #3      0.000    C2 #4      0.000
 C3 #5      0.000    H11 #6     0.000    H12 #7     0.000    H13 #8     0.000
 H21 #9     0.000    H22 #10    0.000    H31 #11    0.000    H32 #12    0.000
 H33 #13    0.000    C2A #14    0.000    SI1A #15   0.000    H21A #16   0.000
 H22A #17   0.000    CL1A #18   0.000    C1A #19    0.000    C3A #20    0.000
 H11A #21   0.000    H12A #22   0.000    H13A #23   0.000    H31A #24   0.000
 H32A #25   0.000    H33A #26   0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)      1.89669
 
 Bond Stretching          2.38111
 Angle Bending            2.86458
 Out-of-Plane Bending     0.00000
 Stretch-Bend            -3.07647
 Bond Torsion
     Rotatable Bonds     -1.75931
     Ring Bonds           0.00000
     Total Torsion       -1.75931
 Nonbonded
     vdW Repulsion       13.53066
     vdW Attraction     -12.78901
     Net vdW              0.74165
 Electrostatic            0.74514
 
     RMS gradient =  1.06E-02 Kcal/A
 OPTIMOL>  # anal
 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
 ----------------------------------------------------------------------------------------
 SI1 #1     CL1 #2        19   12     0      2.058    2.050    0.008     0.012     2.838
 SI1 #1     C1 #3         19    1     0      1.859    1.830    0.029     0.169     2.866
 SI1 #1     C2 #4         19    1     0      1.893    1.830    0.063     0.729     2.866
 SI1 #1     C3 #5         19    1     0      1.857    1.830    0.027     0.146     2.866
 C1 #3      H11 #6         1    5     0      1.094    1.093    0.001     0.001     4.766
 C1 #3      H12 #7         1    5     0      1.094    1.093    0.001     0.001     4.766
 C1 #3      H13 #8         1    5     0      1.094    1.093    0.001     0.001     4.766
 C2 #4      H21 #9         1    5     0      1.097    1.093    0.004     0.005     4.766
 C2 #4      H22 #10        1    5     0      1.097    1.093    0.004     0.006     4.766
 C2 #4      C2A #14        1    1     0      1.537    1.508    0.029     0.240     4.258
 C3 #5      H31 #11        1    5     0      1.094    1.093    0.001     0.001     4.766
 C3 #5      H32 #12        1    5     0      1.094    1.093    0.001     0.001     4.766
 C3 #5      H33 #13        1    5     0      1.094    1.093    0.001     0.001     4.766
 C2A #14    SI1A #15       1   19     0      1.893    1.830    0.063     0.729     2.866
 C2A #14    H21A #16       1    5     0      1.097    1.093    0.004     0.005     4.766
 C2A #14    H22A #17       1    5     0      1.097    1.093    0.004     0.005     4.766
 SI1A #15   CL1A #18      19   12     0      2.058    2.050    0.008     0.012     2.838
 SI1A #15   C1A #19       19    1     0      1.860    1.830    0.030     0.169     2.866
 SI1A #15   C3A #20       19    1     0      1.857    1.830    0.027     0.146     2.866
 C1A #19    H11A #21       1    5     0      1.094    1.093    0.001     0.001     4.766
 C1A #19    H12A #22       1    5     0      1.094    1.093    0.001     0.001     4.766
 C1A #19    H13A #23       1    5     0      1.094    1.093    0.001     0.001     4.766
 C3A #20    H31A #24       1    5     0      1.094    1.093    0.001     0.001     4.766
 C3A #20    H32A #25       1    5     0      1.094    1.093    0.001     0.001     4.766
 C3A #20    H33A #26       1    5     0      1.094    1.093    0.001     0.001     4.766

      TOTAL BOND STRAIN ENERGY =     2.3811


 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
 -------------------------------------------------------------------------------------------------
 CL1  SI1 #1     C1    12   19    1    0     108.018    108.947     -0.929      0.014      0.729
 CL1  SI1 #1     C2    12   19    1    0     107.721    108.947     -1.226      0.024      0.729
 CL1  SI1 #1     C3    12   19    1    0     108.333    108.947     -0.614      0.006      0.729
 C1   SI1 #1     C2     1   19    1    0     110.248    113.339     -3.091      0.132      0.616
 C1   SI1 #1     C3     1   19    1    0     111.259    113.339     -2.080      0.059      0.616
 C2   SI1 #1     C3     1   19    1    0     111.124    113.339     -2.215      0.067      0.616
 SI1  C1 #3      H11   19    1    5    0     111.095    113.195     -2.100      0.044      0.450
 SI1  C1 #3      H12   19    1    5    0     111.092    113.195     -2.103      0.044      0.450
 SI1  C1 #3      H13   19    1    5    0     110.852    113.195     -2.343      0.055      0.450
 H11  C1 #3      H12    5    1    5    0     107.953    108.836     -0.883      0.009      0.516
 H11  C1 #3      H13    5    1    5    0     107.860    108.836     -0.976      0.011      0.516
 H12  C1 #3      H13    5    1    5    0     107.846    108.836     -0.990      0.011      0.516
 SI1  C2 #4      H21   19    1    5    0     107.178    113.195     -6.017      0.372      0.450
 SI1  C2 #4      H22   19    1    5    0     107.525    113.195     -5.670      0.330      0.450
 SI1  C2 #4      C2A   19    1    1    0     115.681    115.436      0.245      0.001      0.755
 H21  C2 #4      H22    5    1    5    0     106.450    108.836     -2.386      0.065      0.516
 H21  C2 #4      C2A    5    1    1    0     109.777    110.549     -0.772      0.008      0.636
 H22  C2 #4      C2A    5    1    1    0     109.802    110.549     -0.747      0.008      0.636
 SI1  C3 #5      H31   19    1    5    0     111.292    113.195     -1.903      0.036      0.450
 SI1  C3 #5      H32   19    1    5    0     110.880    113.195     -2.315      0.054      0.450
 SI1  C3 #5      H33   19    1    5    0     111.061    113.195     -2.134      0.046      0.450
 H31  C3 #5      H32    5    1    5    0     107.826    108.836     -1.010      0.012      0.516
 H31  C3 #5      H33    5    1    5    0     107.816    108.836     -1.020      0.012      0.516
 H32  C3 #5      H33    5    1    5    0     107.812    108.836     -1.024      0.012      0.516
 C2   C2A #14    SI1A   1    1   19    0     115.681    115.436      0.245      0.001      0.755
 C2   C2A #14    H21A   1    1    5    0     109.777    110.549     -0.772      0.008      0.636
 C2   C2A #14    H22A   1    1    5    0     109.804    110.549     -0.745      0.008      0.636
 SI1A C2A #14    H21A  19    1    5    0     107.178    113.195     -6.017      0.372      0.450
 SI1A C2A #14    H22A  19    1    5    0     107.522    113.195     -5.673      0.330      0.450
 H21A C2A #14    H22A   5    1    5    0     106.452    108.836     -2.384      0.065      0.516
 C2A  SI1A #15   CL1A   1   19   12    0     107.723    108.947     -1.224      0.024      0.729
 C2A  SI1A #15   C1A    1   19    1    0     110.248    113.339     -3.091      0.132      0.616
 C2A  SI1A #15   C3A    1   19    1    0     111.124    113.339     -2.215      0.067      0.616
 CL1A SI1A #15   C1A   12   19    1    0     108.018    108.947     -0.929      0.014      0.729
 CL1A SI1A #15   C3A   12   19    1    0     108.330    108.947     -0.617      0.006      0.729
 C1A  SI1A #15   C3A    1   19    1    0     111.259    113.339     -2.080      0.059      0.616
 SI1A C1A #19    H11A  19    1    5    0     111.095    113.195     -2.100      0.044      0.450
 SI1A C1A #19    H12A  19    1    5    0     111.091    113.195     -2.104      0.044      0.450
 SI1A C1A #19    H13A  19    1    5    0     110.852    113.195     -2.343      0.055      0.450
 H11A C1A #19    H12A   5    1    5    0     107.954    108.836     -0.882      0.009      0.516
 H11A C1A #19    H13A   5    1    5    0     107.860    108.836     -0.976      0.011      0.516
 H12A C1A #19    H13A   5    1    5    0     107.845    108.836     -0.991      0.011      0.516
 SI1A C3A #20    H31A  19    1    5    0     111.292    113.195     -1.903      0.036      0.450
 SI1A C3A #20    H32A  19    1    5    0     110.880    113.195     -2.315      0.054      0.450
 SI1A C3A #20    H33A  19    1    5    0     111.061    113.195     -2.134      0.046      0.450
 H31A C3A #20    H32A   5    1    5    0     107.825    108.836     -1.011      0.012      0.516
 H31A C3A #20    H33A   5    1    5    0     107.817    108.836     -1.019      0.012      0.516
 H32A C3A #20    H33A   5    1    5    0     107.811    108.836     -1.025      0.012      0.516

     TOTAL ANGLE STRAIN ENERGY =     2.8646


 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
 -------------------------------------------------------------------------------------------------
 CL1  SI1 #1     C1    12   19    1    0     108.018     -0.929      0.008     -0.004      0.250
 C1   SI1 #1     CL1    1   19   12    0     108.018     -0.929      0.029     -0.017      0.250
 CL1  SI1 #1     C2    12   19    1    0     107.721     -1.226      0.008     -0.006      0.250
 C2   SI1 #1     CL1    1   19   12    0     107.721     -1.226      0.063     -0.049      0.250
 CL1  SI1 #1     C3    12   19    1    0     108.333     -0.614      0.008     -0.003      0.250
 C3   SI1 #1     CL1    1   19   12    0     108.333     -0.614      0.027     -0.011      0.250
 C1   SI1 #1     C2     1   19    1    0     110.248     -3.091      0.029     -0.069      0.300
 C2   SI1 #1     C1     1   19    1    0     110.248     -3.091      0.063     -0.147      0.300
 C1   SI1 #1     C3     1   19    1    0     111.259     -2.080      0.029     -0.046      0.300
 C3   SI1 #1     C1     1   19    1    0     111.259     -2.080      0.027     -0.043      0.300
 C2   SI1 #1     C3     1   19    1    0     111.124     -2.215      0.063     -0.106      0.300
 C3   SI1 #1     C2     1   19    1    0     111.124     -2.215      0.027     -0.046      0.300
 SI1  C1 #3      H11   19    1    5    0     111.095     -2.100      0.029     -0.054      0.350
 H11  C1 #3      SI1    5    1   19    0     111.095     -2.100      0.001      0.000      0.050
 SI1  C1 #3      H12   19    1    5    0     111.092     -2.103      0.029     -0.055      0.350
 H12  C1 #3      SI1    5    1   19    0     111.092     -2.103      0.001      0.000      0.050
 SI1  C1 #3      H13   19    1    5    0     110.852     -2.343      0.029     -0.061      0.350
 H13  C1 #3      SI1    5    1   19    0     110.852     -2.343      0.001      0.000      0.050
 H11  C1 #3      H12    5    1    5    0     107.953     -0.883      0.001      0.000      0.115
 H12  C1 #3      H11    5    1    5    0     107.953     -0.883      0.001      0.000      0.115
 H11  C1 #3      H13    5    1    5    0     107.860     -0.976      0.001      0.000      0.115
 H13  C1 #3      H11    5    1    5    0     107.860     -0.976      0.001      0.000      0.115
 H12  C1 #3      H13    5    1    5    0     107.846     -0.990      0.001      0.000      0.115
 H13  C1 #3      H12    5    1    5    0     107.846     -0.990      0.001      0.000      0.115
 SI1  C2 #4      H21   19    1    5    0     107.178     -6.017      0.063     -0.335      0.350
 H21  C2 #4      SI1    5    1   19    0     107.178     -6.017      0.004     -0.003      0.050
 SI1  C2 #4      H22   19    1    5    0     107.525     -5.670      0.063     -0.316      0.350
 H22  C2 #4      SI1    5    1   19    0     107.525     -5.670      0.004     -0.003      0.050
 SI1  C2 #4      C2A   19    1    1    0     115.681      0.245      0.063      0.020      0.500
 C2A  C2 #4      SI1    1    1   19    0     115.681      0.245      0.029      0.005      0.300
 H21  C2 #4      H22    5    1    5    0     106.450     -2.386      0.004     -0.003      0.115
 H22  C2 #4      H21    5    1    5    0     106.450     -2.386      0.004     -0.003      0.115
 H21  C2 #4      C2A    5    1    1    0     109.777     -0.772      0.004     -0.001      0.070
 C2A  C2 #4      H21    1    1    5    0     109.777     -0.772      0.029     -0.013      0.227
 H22  C2 #4      C2A    5    1    1    0     109.802     -0.747      0.004     -0.001      0.070
 C2A  C2 #4      H22    1    1    5    0     109.802     -0.747      0.029     -0.012      0.227
 SI1  C3 #5      H31   19    1    5    0     111.292     -1.903      0.027     -0.046      0.350
 H31  C3 #5      SI1    5    1   19    0     111.292     -1.903      0.001      0.000      0.050
 SI1  C3 #5      H32   19    1    5    0     110.880     -2.315      0.027     -0.056      0.350
 H32  C3 #5      SI1    5    1   19    0     110.880     -2.315      0.001      0.000      0.050
 SI1  C3 #5      H33   19    1    5    0     111.061     -2.134      0.027     -0.051      0.350
 H33  C3 #5      SI1    5    1   19    0     111.061     -2.134      0.001      0.000      0.050
 H31  C3 #5      H32    5    1    5    0     107.826     -1.010      0.001      0.000      0.115
 H32  C3 #5      H31    5    1    5    0     107.826     -1.010      0.001      0.000      0.115
 H31  C3 #5      H33    5    1    5    0     107.816     -1.020      0.001      0.000      0.115
 H33  C3 #5      H31    5    1    5    0     107.816     -1.020      0.001      0.000      0.115
 H32  C3 #5      H33    5    1    5    0     107.812     -1.024      0.001      0.000      0.115
 H33  C3 #5      H32    5    1    5    0     107.812     -1.024      0.001      0.000      0.115
 C2   C2A #14    SI1A   1    1   19    0     115.681      0.245      0.029      0.005      0.300
 SI1A C2A #14    C2    19    1    1    0     115.681      0.245      0.063      0.020      0.500
 C2   C2A #14    H21A   1    1    5    0     109.777     -0.772      0.029     -0.013      0.227
 H21A C2A #14    C2     5    1    1    0     109.777     -0.772      0.004     -0.001      0.070
 C2   C2A #14    H22A   1    1    5    0     109.804     -0.745      0.029     -0.012      0.227
 H22A C2A #14    C2     5    1    1    0     109.804     -0.745      0.004     -0.001      0.070
 SI1A C2A #14    H21A  19    1    5    0     107.178     -6.017      0.063     -0.335      0.350
 H21A C2A #14    SI1A   5    1   19    0     107.178     -6.017      0.004     -0.003      0.050
 SI1A C2A #14    H22A  19    1    5    0     107.522     -5.673      0.063     -0.316      0.350
 H22A C2A #14    SI1A   5    1   19    0     107.522     -5.673      0.004     -0.003      0.050
 H21A C2A #14    H22A   5    1    5    0     106.452     -2.384      0.004     -0.003      0.115
 H22A C2A #14    H21A   5    1    5    0     106.452     -2.384      0.004     -0.003      0.115
 C2A  SI1A #15   CL1A   1   19   12    0     107.723     -1.224      0.063     -0.049      0.250
 CL1A SI1A #15   C2A   12   19    1    0     107.723     -1.224      0.008     -0.006      0.250
 C2A  SI1A #15   C1A    1   19    1    0     110.248     -3.091      0.063     -0.147      0.300
 C1A  SI1A #15   C2A    1   19    1    0     110.248     -3.091      0.030     -0.069      0.300
 C2A  SI1A #15   C3A    1   19    1    0     111.124     -2.215      0.063     -0.106      0.300
 C3A  SI1A #15   C2A    1   19    1    0     111.124     -2.215      0.027     -0.046      0.300
 CL1A SI1A #15   C1A   12   19    1    0     108.018     -0.929      0.008     -0.004      0.250
 C1A  SI1A #15   CL1A   1   19   12    0     108.018     -0.929      0.030     -0.017      0.250
 CL1A SI1A #15   C3A   12   19    1    0     108.330     -0.617      0.008     -0.003      0.250
 C3A  SI1A #15   CL1A   1   19   12    0     108.330     -0.617      0.027     -0.011      0.250
 C1A  SI1A #15   C3A    1   19    1    0     111.259     -2.080      0.030     -0.046      0.300
 C3A  SI1A #15   C1A    1   19    1    0     111.259     -2.080      0.027     -0.043      0.300
 SI1A C1A #19    H11A  19    1    5    0     111.095     -2.100      0.030     -0.054      0.350
 H11A C1A #19    SI1A   5    1   19    0     111.095     -2.100      0.001      0.000      0.050
 SI1A C1A #19    H12A  19    1    5    0     111.091     -2.104      0.030     -0.055      0.350
 H12A C1A #19    SI1A   5    1   19    0     111.091     -2.104      0.001      0.000      0.050
 SI1A C1A #19    H13A  19    1    5    0     110.852     -2.343      0.030     -0.061      0.350
 H13A C1A #19    SI1A   5    1   19    0     110.852     -2.343      0.001      0.000      0.050
 H11A C1A #19    H12A   5    1    5    0     107.954     -0.882      0.001      0.000      0.115
 H12A C1A #19    H11A   5    1    5    0     107.954     -0.882      0.001      0.000      0.115
 H11A C1A #19    H13A   5    1    5    0     107.860     -0.976      0.001      0.000      0.115
 H13A C1A #19    H11A   5    1    5    0     107.860     -0.976      0.001      0.000      0.115
 H12A C1A #19    H13A   5    1    5    0     107.845     -0.991      0.001      0.000      0.115
 H13A C1A #19    H12A   5    1    5    0     107.845     -0.991      0.001      0.000      0.115
 SI1A C3A #20    H31A  19    1    5    0     111.292     -1.903      0.027     -0.046      0.350
 H31A C3A #20    SI1A   5    1   19    0     111.292     -1.903      0.001      0.000      0.050
 SI1A C3A #20    H32A  19    1    5    0     110.880     -2.315      0.027     -0.056      0.350
 H32A C3A #20    SI1A   5    1   19    0     110.880     -2.315      0.001      0.000      0.050
 SI1A C3A #20    H33A  19    1    5    0     111.061     -2.134      0.027     -0.051      0.350
 H33A C3A #20    SI1A   5    1   19    0     111.061     -2.134      0.001      0.000      0.050
 H31A C3A #20    H32A   5    1    5    0     107.825     -1.011      0.001      0.000      0.115
 H32A C3A #20    H31A   5    1    5    0     107.825     -1.011      0.001      0.000      0.115
 H31A C3A #20    H33A   5    1    5    0     107.817     -1.019      0.001      0.000      0.115
 H33A C3A #20    H31A   5    1    5    0     107.817     -1.019      0.001      0.000      0.115
 H32A C3A #20    H33A   5    1    5    0     107.811     -1.025      0.001      0.000      0.115
 H33A C3A #20    H32A   5    1    5    0     107.811     -1.025      0.001      0.000      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =    -3.0765


 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
 ------------------------------------------------------------------------------------------------------
 SI1  C2 #4      C2A #14    SI1A     19   1   1  19     0    -180.000     0.000   0.000   0.000   0.300
 SI1  C2 #4      C2A #14    H21A     19   1   1   5     0      58.589     0.000   0.000   0.000   0.300
 SI1  C2 #4      C2A #14    H22A     19   1   1   5     0     -58.114     0.001   0.000   0.000   0.300
 CL1  SI1 #1     C1 #3      H11      12  19   1   5     0      60.500     0.000   0.000   0.000   0.152
 CL1  SI1 #1     C1 #3      H12      12  19   1   5     0     -59.692     0.000   0.000   0.000   0.152
 CL1  SI1 #1     C1 #3      H13      12  19   1   5     0    -179.586     0.000   0.000   0.000   0.152
 CL1  SI1 #1     C2 #4      H21      12  19   1   5     0     175.221     0.002   0.000   0.000   0.152
 CL1  SI1 #1     C2 #4      H22      12  19   1   5     0      61.114     0.000   0.000   0.000   0.152
 CL1  SI1 #1     C2 #4      C2A      12  19   1   1     0     -61.983     0.000   0.000   0.000   0.150
 CL1  SI1 #1     C3 #5      H31      12  19   1   5     0      58.001     0.000   0.000   0.000   0.152
 CL1  SI1 #1     C3 #5      H32      12  19   1   5     0     178.021     0.000   0.000   0.000   0.152
 CL1  SI1 #1     C3 #5      H33      12  19   1   5     0     -62.129     0.000   0.000   0.000   0.152
 C1   SI1 #1     C2 #4      H21       1  19   1   5     0      57.576     0.001   0.000   0.000   0.150
 C1   SI1 #1     C2 #4      H22       1  19   1   5     0     -56.531     0.001   0.000   0.000   0.150
 C1   SI1 #1     C2 #4      C2A       1  19   1   1     0    -179.628     0.000   0.000   0.000   0.150
 C1   SI1 #1     C3 #5      H31       1  19   1   5     0     176.593     0.001   0.000   0.000   0.150
 C1   SI1 #1     C3 #5      H32       1  19   1   5     0     -63.387     0.001   0.000   0.000   0.150
 C1   SI1 #1     C3 #5      H33       1  19   1   5     0      56.463     0.001   0.000   0.000   0.150
 C2   SI1 #1     C1 #3      H11       1  19   1   5     0     177.961     0.000   0.000   0.000   0.150
 C2   SI1 #1     C1 #3      H12       1  19   1   5     0      57.770     0.001   0.000   0.000   0.150
 C2   SI1 #1     C1 #3      H13       1  19   1   5     0     -62.124     0.000   0.000   0.000   0.150
 C2   SI1 #1     C3 #5      H31       1  19   1   5     0     -60.148     0.000   0.000   0.000   0.150
 C2   SI1 #1     C3 #5      H32       1  19   1   5     0      59.872     0.000   0.000   0.000   0.150
 C2   SI1 #1     C3 #5      H33       1  19   1   5     0     179.721     0.000   0.000   0.000   0.150
 C2   C2A #14    SI1A #15   CL1A      1   1  19  12     0      61.982     0.000   0.000   0.000   0.150
 C2   C2A #14    SI1A #15   C1A       1   1  19   1     0     179.628     0.000   0.000   0.000   0.150
 C2   C2A #14    SI1A #15   C3A       1   1  19   1     0     -56.535     0.001   0.000   0.000   0.150
 C3   SI1 #1     C1 #3      H11       1  19   1   5     0     -58.281     0.000   0.000   0.000   0.150
 C3   SI1 #1     C1 #3      H12       1  19   1   5     0    -178.472     0.000   0.000   0.000   0.150
 C3   SI1 #1     C1 #3      H13       1  19   1   5     0      61.634     0.000   0.000   0.000   0.150
 C3   SI1 #1     C2 #4      H21       1  19   1   5     0     -66.260     0.004   0.000   0.000   0.150
 C3   SI1 #1     C2 #4      H22       1  19   1   5     0     179.632     0.000   0.000   0.000   0.150
 C3   SI1 #1     C2 #4      C2A       1  19   1   1     0      56.535     0.001   0.000   0.000   0.150
 H21  C2 #4      C2A #14    SI1A      5   1   1  19     0     -58.589     0.000   0.000   0.000   0.300
 H21  C2 #4      C2A #14    H21A      5   1   1   5     0     180.000     0.000   0.284  -1.386   0.314
 H21  C2 #4      C2A #14    H22A      5   1   1   5     0      63.297    -0.898   0.284  -1.386   0.314
 H22  C2 #4      C2A #14    SI1A      5   1   1  19     0      58.111     0.001   0.000   0.000   0.300
 H22  C2 #4      C2A #14    H21A      5   1   1   5     0     -63.300    -0.898   0.284  -1.386   0.314
 H22  C2 #4      C2A #14    H22A      5   1   1   5     0     179.997     0.000   0.284  -1.386   0.314
 C2A  SI1A #15   C1A #19    H11A      1  19   1   5     0    -177.961     0.000   0.000   0.000   0.150
 C2A  SI1A #15   C1A #19    H12A      1  19   1   5     0     -57.769     0.001   0.000   0.000   0.150
 C2A  SI1A #15   C1A #19    H13A      1  19   1   5     0      62.124     0.000   0.000   0.000   0.150
 C2A  SI1A #15   C3A #20    H31A      1  19   1   5     0      60.149     0.000   0.000   0.000   0.150
 C2A  SI1A #15   C3A #20    H32A      1  19   1   5     0     -59.872     0.000   0.000   0.000   0.150
 C2A  SI1A #15   C3A #20    H33A      1  19   1   5     0    -179.721     0.000   0.000   0.000   0.150
 H21A C2A #14    SI1A #15   CL1A      5   1  19  12     0    -175.223     0.002   0.000   0.000   0.152
 H21A C2A #14    SI1A #15   C1A       5   1  19   1     0     -57.576     0.001   0.000   0.000   0.150
 H21A C2A #14    SI1A #15   C3A       5   1  19   1     0      66.260     0.004   0.000   0.000   0.150
 H22A C2A #14    SI1A #15   CL1A      5   1  19  12     0     -61.115     0.000   0.000   0.000   0.152
 H22A C2A #14    SI1A #15   C1A       5   1  19   1     0      56.532     0.001   0.000   0.000   0.150
 H22A C2A #14    SI1A #15   C3A       5   1  19   1     0    -179.632     0.000   0.000   0.000   0.150
 CL1A SI1A #15   C1A #19    H11A     12  19   1   5     0     -60.497     0.000   0.000   0.000   0.152
 CL1A SI1A #15   C1A #19    H12A     12  19   1   5     0      59.695     0.000   0.000   0.000   0.152
 CL1A SI1A #15   C1A #19    H13A     12  19   1   5     0     179.589     0.000   0.000   0.000   0.152
 CL1A SI1A #15   C3A #20    H31A     12  19   1   5     0     -58.002     0.000   0.000   0.000   0.152
 CL1A SI1A #15   C3A #20    H32A     12  19   1   5     0    -178.022     0.000   0.000   0.000   0.152
 CL1A SI1A #15   C3A #20    H33A     12  19   1   5     0      62.129     0.000   0.000   0.000   0.152
 C1A  SI1A #15   C3A #20    H31A      1  19   1   5     0    -176.593     0.001   0.000   0.000   0.150
 C1A  SI1A #15   C3A #20    H32A      1  19   1   5     0      63.387     0.001   0.000   0.000   0.150
 C1A  SI1A #15   C3A #20    H33A      1  19   1   5     0     -56.462     0.001   0.000   0.000   0.150
 C3A  SI1A #15   C1A #19    H11A      1  19   1   5     0      58.281     0.000   0.000   0.000   0.150
 C3A  SI1A #15   C1A #19    H12A      1  19   1   5     0     178.473     0.000   0.000   0.000   0.150
 C3A  SI1A #15   C1A #19    H13A      1  19   1   5     0     -61.634     0.000   0.000   0.000   0.150

   TOTAL TORSION STRAIN ENERGY =    -1.7593


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

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    -0.273     0.742    13.531   -12.789     0.745    -1.759

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 H11 #6     CL1 #2      3.355   -0.017    0.186   -0.204    0.000  3.713  0.053 
 H11 #6     C3 #5       3.278   -0.013    0.090   -0.103    0.000  3.599  0.028 
 H12 #7     CL1 #2      3.347   -0.015    0.191   -0.206    0.000  3.713  0.053 
 H12 #7     C2 #4       3.275   -0.012    0.091   -0.104    0.000  3.599  0.028 
 H13 #8     CL1 #2      4.148   -0.038    0.012   -0.051    0.000  3.713  0.053 
 H13 #8     C2 #4       3.307   -0.016    0.081   -0.097    0.000  3.599  0.028 
 H13 #8     C3 #5       3.302   -0.016    0.083   -0.099    0.000  3.599  0.028 
 H21 #9     CL1 #2      4.138   -0.039    0.013   -0.052    0.000  3.713  0.053 
 H21 #9     C1 #3       3.220   -0.004    0.112   -0.116    0.000  3.599  0.028 
 H21 #9     C3 #5       3.312   -0.017    0.080   -0.096    0.000  3.599  0.028 
 H21 #9     H13 #8      3.070   -0.021    0.014   -0.035    0.000  2.970  0.022 
 H22 #10    CL1 #2      3.328   -0.009    0.205   -0.214    0.000  3.713  0.053 
 H22 #10    C1 #3       3.216   -0.003    0.114   -0.117    0.000  3.599  0.028 
 H22 #10    H12 #7      3.032   -0.021    0.017   -0.038    0.000  2.970  0.022 
 H31 #11    CL1 #2      3.341   -0.013    0.196   -0.209    0.000  3.713  0.053 
 H31 #11    C2 #4       3.315   -0.017    0.079   -0.096    0.000  3.599  0.028 
 H32 #12    CL1 #2      4.151   -0.038    0.012   -0.051    0.000  3.713  0.053 
 H32 #12    C1 #3       3.316   -0.017    0.078   -0.096    0.000  3.599  0.028 
 H32 #12    C2 #4       3.307   -0.016    0.081   -0.098    0.000  3.599  0.028 
 H33 #13    CL1 #2      3.375   -0.023    0.173   -0.196    0.000  3.713  0.053 
 H33 #13    C1 #3       3.263   -0.011    0.096   -0.106    0.000  3.599  0.028 
 H33 #13    H11 #6      3.096   -0.020    0.013   -0.033    0.000  2.970  0.022 
 C2A #14    CL1 #2      3.655   -0.061    0.443   -0.503    2.003  4.017  0.136 
 C2A #14    C1 #3       4.478   -0.046    0.013   -0.058    0.356  3.938  0.068 
 C2A #14    C3 #5       3.563   -0.024    0.236   -0.260    0.447  3.938  0.068 
 C2A #14    H31 #11     3.285   -0.014    0.088   -0.102    0.000  3.599  0.028 
 C2A #14    H32 #12     3.849   -0.024    0.012   -0.036    0.000  3.599  0.028 
 SI1A #15   SI1 #1      4.663   -0.238    0.398   -0.636   19.767  4.835  0.251 
 SI1A #15   CL1 #2      5.386   -0.124    0.024   -0.148  -13.828  4.534  0.229 
 SI1A #15   C3 #5       5.339   -0.057    0.011   -0.068   -3.034  4.490  0.107 
 SI1A #15   H21 #9      3.096    0.837    1.386   -0.549    0.000  4.290  0.033 
 SI1A #15   H22 #10     3.092    0.848    1.402   -0.554    0.000  4.290  0.033 
 H21A #16   SI1 #1      3.096    0.837    1.386   -0.549    0.000  4.290  0.033 
 H21A #16   CL1 #2      3.158    0.080    0.381   -0.301    0.000  3.713  0.053 
 H21A #16   C3 #5       3.853   -0.024    0.012   -0.036    0.000  3.599  0.028 
 H21A #16   H21 #9      3.075   -0.021    0.014   -0.034    0.000  2.970  0.022 
 H21A #16   H22 #10     2.524    0.034    0.158   -0.124    0.000  2.970  0.022 
 H22A #17   SI1 #1      3.092    0.848    1.402   -0.554    0.000  4.290  0.033 
 H22A #17   CL1 #2      4.002   -0.044    0.020   -0.064    0.000  3.713  0.053 
 H22A #17   C3 #5       3.119    0.021    0.164   -0.143    0.000  3.599  0.028 
 H22A #17   H21 #9      2.524    0.034    0.158   -0.124    0.000  2.970  0.022 
 H22A #17   H22 #10     3.076   -0.021    0.014   -0.034    0.000  2.970  0.022 
 H22A #17   H31 #11     2.625    0.003    0.100   -0.096    0.000  2.970  0.022 
 CL1A #18   SI1 #1      5.386   -0.124    0.024   -0.147  -13.828  4.534  0.229 
 CL1A #18   C2 #4       3.655   -0.061    0.443   -0.503    2.003  4.017  0.136 
 CL1A #18   H21 #9      3.158    0.080    0.381   -0.301    0.000  3.713  0.053 
 CL1A #18   H22 #10     4.002   -0.044    0.020   -0.064    0.000  3.713  0.053 
 CL1A #18   H21A #16    4.138   -0.039    0.013   -0.052    0.000  3.713  0.053 
 CL1A #18   H22A #17    3.328   -0.009    0.205   -0.214    0.000  3.713  0.053 
 C1A #19    C2 #4       4.478   -0.046    0.013   -0.058    0.356  3.938  0.068 
 C1A #19    H21A #16    3.220   -0.004    0.112   -0.116    0.000  3.599  0.028 
 C1A #19    H22A #17    3.216   -0.003    0.114   -0.117    0.000  3.599  0.028 
 C3A #20    SI1 #1      5.339   -0.057    0.011   -0.068   -3.034  4.490  0.107 
 C3A #20    C2 #4       3.563   -0.024    0.236   -0.260    0.447  3.938  0.068 
 C3A #20    H21 #9      3.853   -0.024    0.012   -0.036    0.000  3.599  0.028 
 C3A #20    H22 #10     3.119    0.021    0.164   -0.143    0.000  3.599  0.028 
 C3A #20    H21A #16    3.312   -0.017    0.080   -0.097    0.000  3.599  0.028 
 H11A #21   CL1A #18    3.355   -0.017    0.186   -0.204    0.000  3.713  0.053 
 H11A #21   C3A #20     3.278   -0.013    0.090   -0.103    0.000  3.599  0.028 
 H12A #22   C2A #14     3.275   -0.012    0.091   -0.104    0.000  3.599  0.028 
 H12A #22   H22A #17    3.032   -0.021    0.017   -0.038    0.000  2.970  0.022 
 H12A #22   CL1A #18    3.348   -0.015    0.191   -0.206    0.000  3.713  0.053 
 H13A #23   C2A #14     3.307   -0.016    0.081   -0.097    0.000  3.599  0.028 
 H13A #23   H21A #16    3.070   -0.021    0.014   -0.035    0.000  2.970  0.022 
 H13A #23   CL1A #18    4.148   -0.038    0.012   -0.051    0.000  3.713  0.053 
 H13A #23   C3A #20     3.302   -0.016    0.083   -0.099    0.000  3.599  0.028 
 H31A #24   C2 #4       3.285   -0.014    0.088   -0.102    0.000  3.599  0.028 
 H31A #24   H22 #10     2.625    0.003    0.100   -0.096    0.000  2.970  0.022 
 H31A #24   C2A #14     3.315   -0.017    0.079   -0.096    0.000  3.599  0.028 
 H31A #24   CL1A #18    3.341   -0.013    0.196   -0.209    0.000  3.713  0.053 
 H32A #25   C2 #4       3.849   -0.024    0.012   -0.036    0.000  3.599  0.028 
 H32A #25   C2A #14     3.307   -0.016    0.081   -0.098    0.000  3.599  0.028 
 H32A #25   CL1A #18    4.151   -0.038    0.012   -0.051    0.000  3.713  0.053 
 H32A #25   C1A #19     3.316   -0.017    0.078   -0.096    0.000  3.599  0.028 
 H33A #26   CL1A #18    3.375   -0.022    0.173   -0.196    0.000  3.713  0.053 
 H33A #26   C1A #19     3.263   -0.011    0.096   -0.106    0.000  3.599  0.028 
 H33A #26   H11A #21    3.096   -0.020    0.013   -0.033    0.000  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


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

 New Subject Molecule:
                                                                       9832115521

 
 
 New Structure Name/Conformational Index: DAJXER

 RING  1 HAS   4 SUBRINGS
  SUBRING           2 IS A 4-MEMBERED RING
      PI PAIR ON SP2-N           1
      PI PAIR ON SP2-N           4
 SUBRING  1 has  4 PI electrons
      PI PAIR ON SP2-N          10
 SUBRING  4 has  4 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>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 N1 #1        10    C2 #2         3    O1 #3         7    N3 #4        10
 C4 #5         3    O2 #6         7    C5 #7        20    C6 #8        20
 C7 #9         1    N11 #10      40    C21 #11       3    N31 #12       9
 C41 #13      20    C51 #14      20    C8 #15        1    C9 #16        1
 C10 #17       1    H3 #18       28    H6 #19        5    H21 #20       5
 H41 #21       5    H51 #22       5    H71 #23       5    H72 #24       5
 H73 #25       5    H81 #26       5    H82 #27       5    H91 #28       5
 H92 #29       5    H101 #30      5    H102 #31      5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 N1 #1       NC=O   C2 #2       CONN   O1 #3       O=CN   N3 #4       NC=O
 C4 #5       C=ON   O2 #6       O=CN   C5 #7       CR4R   C6 #8       CR4R
 C7 #9       CR     N11 #10     NC=N   C21 #11     C=N    N31 #12     N=C 
 C41 #13     CR4R   C51 #14     CR4R   C8 #15      CR     C9 #16      CR  
 C10 #17     CR     H3 #18      HNCO   H6 #19      HC     H21 #20     HC  
 H41 #21     HC     H51 #22     HC     H71 #23     HC     H72 #24     HC  
 H73 #25     HC     H81 #26     HC     H82 #27     HC     H91 #28     HC  
 H92 #29     HC     H101 #30    HC     H102 #31    HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 N1 #1     -0.585    C2 #2      0.690    O1 #3     -0.570    N3 #4     -0.490
 C4 #5      0.577    O2 #6     -0.570    C5 #7      0.053    C6 #8      0.225
 C7 #9      0.000    N11 #10   -0.664    C21 #11    0.440    N31 #12   -0.737
 C41 #13    0.287    C51 #14    0.245    C8 #15     0.300    C9 #16     0.000
 C10 #17    0.369    H3 #18     0.370    H6 #19     0.000    H21 #20    0.060
 H41 #21    0.000    H51 #22    0.000    H71 #23    0.000    H72 #24    0.000
 H73 #25    0.000    H81 #26    0.000    H82 #27    0.000    H91 #28    0.000
 H92 #29    0.000    H101 #30   0.000    H102 #31   0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 N1 #1      0.000    C2 #2      0.000    O1 #3      0.000    N3 #4      0.000
 C4 #5      0.000    O2 #6      0.000    C5 #7      0.000    C6 #8      0.000
 C7 #9      0.000    N11 #10    0.000    C21 #11    0.000    N31 #12    0.000
 C41 #13    0.000    C51 #14    0.000    C8 #15     0.000    C9 #16     0.000
 C10 #17    0.000    H3 #18     0.000    H6 #19     0.000    H21 #20    0.000
 H41 #21    0.000    H51 #22    0.000    H71 #23    0.000    H72 #24    0.000
 H73 #25    0.000    H81 #26    0.000    H82 #27    0.000    H91 #28    0.000
 H92 #29    0.000    H101 #30   0.000    H102 #31   0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)    -80.97047
 
 Bond Stretching          2.48965
 Angle Bending           17.70964
 Out-of-Plane Bending    -0.52239
 Stretch-Bend            -0.95123
 Bond Torsion
     Rotatable Bonds      0.17832
     Ring Bonds           4.79708
     Total Torsion        4.97541
 Nonbonded
     vdW Repulsion       55.95456
     vdW Attraction     -37.55067
     Net vdW             18.40389
 Electrostatic         -123.07545
 
     RMS gradient =  1.73E-02 Kcal/A
 OPTIMOL>  # anal
 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    3     0      1.379    1.369    0.010     0.043     5.829
 N1 #1      C6 #8         10   20     0      1.485    1.456    0.029     0.240     4.240
 N1 #1      C8 #15        10    1     0      1.461    1.436    0.025     0.199     4.664
 C2 #2      O1 #3          3    7     0      1.230    1.222    0.008     0.062    12.950
 C2 #2      N3 #4          3   10     0      1.364    1.369   -0.005     0.009     5.829
 N3 #4      C4 #5         10    3     0      1.375    1.369    0.006     0.016     5.829
 N3 #4      H3 #18        10   28     0      1.009    1.015   -0.006     0.018     6.663
 C4 #5      O2 #6          3    7     0      1.236    1.222    0.014     0.169    12.950
 C4 #5      C5 #7          3   20     0      1.548    1.530    0.018     0.076     3.298
 C5 #7      C6 #8         20   20     0      1.550    1.526    0.024     0.141     3.663
 C5 #7      C7 #9         20    1     0      1.538    1.504    0.034     0.361     4.650
 C5 #7      C41 #13       20   20     0      1.550    1.526    0.024     0.140     3.663
 C6 #8      C51 #14       20   20     0      1.553    1.526    0.027     0.184     3.663
 C6 #8      H6 #19        20    5     0      1.098    1.093    0.005     0.010     4.852
 C7 #9      H71 #23        1    5     0      1.096    1.093    0.003     0.003     4.766
 C7 #9      H72 #24        1    5     0      1.096    1.093    0.003     0.002     4.766
 C7 #9      H73 #25        1    5     0      1.096    1.093    0.003     0.002     4.766
 N11 #10    C21 #11       40    3     0      1.363    1.370   -0.007     0.023     6.110
 N11 #10    C51 #14       40   20     0      1.438    1.427    0.011     0.042     4.784
 N11 #10    C10 #17       40    1     0      1.445    1.446   -0.001     0.000     4.922
 C21 #11    N31 #12        3    9     0      1.296    1.290    0.006     0.026    10.077
 C21 #11    H21 #20        3    5     0      1.102    1.101    0.001     0.000     4.650
 N31 #12    C41 #13        9   20     0      1.477    1.447    0.030     0.276     4.401
 C41 #13    C51 #14       20   20     0      1.556    1.526    0.030     0.218     3.663
 C41 #13    H41 #21       20    5     0      1.095    1.093    0.002     0.001     4.852
 C51 #14    H51 #22       20    5     0      1.094    1.093    0.001     0.000     4.852
 C8 #15     C9 #16         1    1     0      1.527    1.508    0.019     0.104     4.258
 C8 #15     H81 #26        1    5     0      1.096    1.093    0.003     0.004     4.766
 C8 #15     H82 #27        1    5     0      1.096    1.093    0.003     0.004     4.766
 C9 #16     C10 #17        1    1     0      1.527    1.508    0.019     0.102     4.258
 C9 #16     H91 #28        1    5     0      1.097    1.093    0.004     0.005     4.766
 C9 #16     H92 #29        1    5     0      1.097    1.093    0.004     0.004     4.766
 C10 #17    H101 #30       1    5     0      1.097    1.093    0.004     0.005     4.766
 C10 #17    H102 #31       1    5     0      1.096    1.093    0.003     0.004     4.766

      TOTAL BOND STRAIN ENERGY =     2.4897


 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      C6     3   10   20    0     124.128    122.540      1.588      0.051      0.936
 C2   N1 #1      C8     3   10    1    0     118.483    119.600     -1.117      0.023      0.821
 C6   N1 #1      C8    20   10    1    0     117.056    119.679     -2.623      0.147      0.960
 N1   C2 #2      O1    10    3    7    0     123.190    127.152     -3.962      0.321      0.907
 N1   C2 #2      N3    10    3   10    0     117.303    114.923      2.380      0.197      1.612
 O1   C2 #2      N3     7    3   10    0     119.506    127.152     -7.646      1.224      0.907
 C2   N3 #4      C4     3   10    3    0     128.940    120.274      8.666      1.097      0.709
 C2   N3 #4      H3     3   10   28    0     114.791    120.277     -5.486      0.394      0.575
 C4   N3 #4      H3     3   10   28    0     114.580    120.277     -5.697      0.425      0.575
 N3   C4 #5      O2    10    3    7    0     118.738    127.152     -8.414      1.490      0.907
 N3   C4 #5      C5    10    3   20    0     116.233    115.213      1.020      0.023      1.019
 O2   C4 #5      C5     7    3   20    0     124.993    129.492     -4.499      0.326      0.713
 C4   C5 #7      C6     3   20   20    0     115.948    118.273     -2.325      0.102      0.849
 C4   C5 #7      C7     3   20    1    0     110.798    114.940     -4.142      0.351      0.906
 C4   C5 #7      C41    3   20   20    0     117.094    118.273     -1.179      0.026      0.849
 C6   C5 #7      C7    20   20    1    0     110.925    113.313     -2.388      0.064      0.502
 C6   C5 #7      C41   20   20   20    4      89.488     90.294     -0.806      0.016      1.149
 C7   C5 #7      C41    1   20   20    0     111.000    113.313     -2.313      0.060      0.502
 N1   C6 #8      C5    10   20   20    0     115.575    113.170      2.405      0.129      1.032
 N1   C6 #8      C51   10   20   20    0     116.159    113.170      2.989      0.198      1.032
 N1   C6 #8      H6    10   20    5    0     108.735    112.010     -3.275      0.159      0.663
 C5   C6 #8      C51   20   20   20    4      89.893     90.294     -0.401      0.004      1.149
 C5   C6 #8      H6    20   20    5    0     113.424    113.940     -0.516      0.003      0.564
 C51  C6 #8      H6    20   20    5    0     112.195    113.940     -1.745      0.038      0.564
 C5   C7 #9      H71   20    1    5    0     111.834    111.000      0.834      0.011      0.706
 C5   C7 #9      H72   20    1    5    0     110.796    111.000     -0.204      0.001      0.706
 C5   C7 #9      H73   20    1    5    0     110.667    111.000     -0.333      0.002      0.706
 H71  C7 #9      H72    5    1    5    0     107.577    108.836     -1.259      0.018      0.516
 H71  C7 #9      H73    5    1    5    0     107.775    108.836     -1.061      0.013      0.516
 H72  C7 #9      H73    5    1    5    0     108.037    108.836     -0.799      0.007      0.516
 C21  N11 #10    C51    3   40   20    0     106.322    112.139     -5.817      0.872      1.130
 C21  N11 #10    C10    3   40    1    0     125.398    118.319      7.079      1.052      1.007
 C51  N11 #10    C10   20   40    1    0     122.352    114.970      7.382      1.186      1.047
 N11  C21 #11    N31   40    3    9    0     118.604    128.078     -9.474      1.771      0.844
 N11  C21 #11    H21   40    3    5    0     116.883    111.684      5.199      0.548      0.959
 N31  C21 #11    H21    9    3    5    0     124.487    119.491      4.996      0.329      0.623
 C21  N31 #12    C41    3    9   20    0     105.443    109.751     -4.308      0.502      1.198
 C5   C41 #13    N31   20   20    9    0     114.762    109.640      5.122      0.612      1.103
 C5   C41 #13    C51   20   20   20    4      89.803     90.294     -0.491      0.006      1.149
 C5   C41 #13    H41   20   20    5    0     116.852    113.940      2.912      0.103      0.564
 N31  C41 #13    C51    9   20   20    0     104.804    109.640     -4.836      0.585      1.103
 N31  C41 #13    H41    9   20    5    0     112.509    112.826     -0.317      0.001      0.657
 C51  C41 #13    H41   20   20    5    0     115.585    113.940      1.645      0.033      0.564
 C6   C51 #14    N11   20   20   40    0     116.257    110.254      6.003      0.830      1.097
 C6   C51 #14    C41   20   20   20    4      89.141     90.294     -1.153      0.034      1.149
 C6   C51 #14    H51   20   20    5    0     115.745    113.940      1.805      0.040      0.564
 N11  C51 #14    C41   40   20   20    0     103.557    110.254     -6.697      1.129      1.097
 N11  C51 #14    H51   40   20    5    0     113.586    111.331      2.255      0.075      0.682
 C41  C51 #14    H51   20   20    5    0     115.539    113.940      1.599      0.031      0.564
 N1   C8 #15     C9    10    1    1    0     112.064    109.960      2.104      0.100      1.050
 N1   C8 #15     H81   10    1    5    0     108.705    107.646      1.059      0.018      0.740
 N1   C8 #15     H82   10    1    5    0     108.858    107.646      1.212      0.024      0.740
 C9   C8 #15     H81    1    1    5    0     110.946    110.549      0.397      0.002      0.636
 C9   C8 #15     H82    1    1    5    0     109.194    110.549     -1.355      0.026      0.636
 H81  C8 #15     H82    5    1    5    0     106.921    108.836     -1.915      0.042      0.516
 C8   C9 #16     C10    1    1    1    0     112.771    109.608      3.163      0.183      0.851
 C8   C9 #16     H91    1    1    5    0     110.169    110.549     -0.380      0.002      0.636
 C8   C9 #16     H92    1    1    5    0     108.573    110.549     -1.976      0.055      0.636
 C10  C9 #16     H91    1    1    5    0     109.996    110.549     -0.553      0.004      0.636
 C10  C9 #16     H92    1    1    5    0     108.264    110.549     -2.285      0.074      0.636
 H91  C9 #16     H92    5    1    5    0     106.865    108.836     -1.971      0.045      0.516
 N11  C10 #17    C9    40    1    1    0     112.541    108.678      3.863      0.360      1.130
 N11  C10 #17    H101  40    1    5    0     109.627    109.870     -0.243      0.001      0.719
 N11  C10 #17    H102  40    1    5    0     109.091    109.870     -0.779      0.010      0.719
 C9   C10 #17    H101   1    1    5    0     109.969    110.549     -0.580      0.005      0.636
 C9   C10 #17    H102   1    1    5    0     109.027    110.549     -1.522      0.033      0.636
 H101 C10 #17    H102   5    1    5    0     106.392    108.836     -2.444      0.069      0.516

     TOTAL ANGLE STRAIN ENERGY =    17.7096


 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      C6     3   10   20    0     124.128      1.588      0.010      0.012      0.300
 C6   N1 #1      C2    20   10    3    0     124.128      1.588      0.029      0.035      0.300
 C2   N1 #1      C8     3   10    1    0     118.483     -1.117      0.010     -0.010      0.340
 C8   N1 #1      C2     1   10    3    0     118.483     -1.117      0.025      0.001     -0.021
 C6   N1 #1      C8    20   10    1    0     117.056     -2.623      0.029     -0.057      0.300
 C8   N1 #1      C6     1   10   20    0     117.056     -2.623      0.025     -0.049      0.300
 N1   C2 #2      O1    10    3    7    0     123.190     -3.962      0.010     -0.036      0.353
 O1   C2 #2      N1     7    3   10    0     123.190     -3.962      0.008     -0.063      0.771
 N1   C2 #2      N3    10    3   10    0     117.303      2.380      0.010      0.064      1.050
 N3   C2 #2      N1    10    3   10    0     117.303      2.380     -0.005     -0.029      1.050
 O1   C2 #2      N3     7    3   10    0     119.506     -7.646      0.008     -0.121      0.771
 N3   C2 #2      O1    10    3    7    0     119.506     -7.646     -0.005      0.032      0.353
 C2   N3 #4      C4     3   10    3    0     128.940      8.666     -0.005      0.022     -0.219
 C4   N3 #4      C2     3   10    3    0     128.940      8.666      0.006     -0.029     -0.219
 C2   N3 #4      H3     3   10   28    0     114.791     -5.486     -0.005      0.009      0.137
 H3   N3 #4      C2    28   10    3    0     114.791     -5.486     -0.006      0.005      0.066
 C4   N3 #4      H3     3   10   28    0     114.580     -5.697      0.006     -0.012      0.137
 H3   N3 #4      C4    28   10    3    0     114.580     -5.697     -0.006      0.006      0.066
 N3   C4 #5      O2    10    3    7    0     118.738     -8.414      0.006     -0.046      0.353
 O2   C4 #5      N3     7    3   10    0     118.738     -8.414      0.014     -0.222      0.771
 N3   C4 #5      C5    10    3   20    0     116.233      1.020      0.006      0.005      0.300
 C5   C4 #5      N3    20    3   10    0     116.233      1.020      0.018      0.014      0.300
 O2   C4 #5      C5     7    3   20    0     124.993     -4.499      0.014     -0.133      0.865
 C5   C4 #5      O2    20    3    7    0     124.993     -4.499      0.018      0.037     -0.181
 C4   C5 #7      C6     3   20   20    0     115.948     -2.325      0.018     -0.032      0.300
 C6   C5 #7      C4    20   20    3    0     115.948     -2.325      0.024     -0.041      0.300
 C4   C5 #7      C7     3   20    1    0     110.798     -4.142      0.018     -0.057      0.300
 C7   C5 #7      C4     1   20    3    0     110.798     -4.142      0.034     -0.106      0.300
 C4   C5 #7      C41    3   20   20    0     117.094     -1.179      0.018     -0.016      0.300
 C41  C5 #7      C4    20   20    3    0     117.094     -1.179      0.024     -0.021      0.300
 C6   C5 #7      C7    20   20    1    0     110.925     -2.388      0.024     -0.001      0.004
 C7   C5 #7      C6     1   20   20    0     110.925     -2.388      0.034     -0.036      0.179
 C6   C5 #7      C41   20   20   20    4      89.488     -0.806      0.024     -0.014      0.283
 C41  C5 #7      C6    20   20   20    4      89.488     -0.806      0.024     -0.014      0.283
 C7   C5 #7      C41    1   20   20    0     111.000     -2.313      0.034     -0.035      0.179
 C41  C5 #7      C7    20   20    1    0     111.000     -2.313      0.024     -0.001      0.004
 N1   C6 #8      C5    10   20   20    0     115.575      2.405      0.029      0.052      0.300
 C5   C6 #8      N1    20   20   10    0     115.575      2.405      0.024      0.043      0.300
 N1   C6 #8      C51   10   20   20    0     116.159      2.989      0.029      0.065      0.300
 C51  C6 #8      N1    20   20   10    0     116.159      2.989      0.027      0.061      0.300
 N1   C6 #8      H6    10   20    5    0     108.735     -3.275      0.029     -0.071      0.300
 H6   C6 #8      N1     5   20   10    0     108.735     -3.275      0.005     -0.005      0.100
 C5   C6 #8      C51   20   20   20    4      89.893     -0.401      0.024     -0.007      0.283
 C51  C6 #8      C5    20   20   20    4      89.893     -0.401      0.027     -0.008      0.283
 C5   C6 #8      H6    20   20    5    0     113.424     -0.516      0.024     -0.002      0.079
 H6   C6 #8      C5     5   20   20    0     113.424     -0.516      0.005     -0.001      0.101
 C51  C6 #8      H6    20   20    5    0     112.195     -1.745      0.027     -0.009      0.079
 H6   C6 #8      C51    5   20   20    0     112.195     -1.745      0.005     -0.002      0.101
 C5   C7 #9      H71   20    1    5    0     111.834      0.834      0.034      0.023      0.327
 H71  C7 #9      C5     5    1   20    0     111.834      0.834      0.003      0.000      0.069
 C5   C7 #9      H72   20    1    5    0     110.796     -0.204      0.034     -0.006      0.327
 H72  C7 #9      C5     5    1   20    0     110.796     -0.204      0.003      0.000      0.069
 C5   C7 #9      H73   20    1    5    0     110.667     -0.333      0.034     -0.009      0.327
 H73  C7 #9      C5     5    1   20    0     110.667     -0.333      0.003      0.000      0.069
 H71  C7 #9      H72    5    1    5    0     107.577     -1.259      0.003     -0.001      0.115
 H72  C7 #9      H71    5    1    5    0     107.577     -1.259      0.003     -0.001      0.115
 H71  C7 #9      H73    5    1    5    0     107.775     -1.061      0.003     -0.001      0.115
 H73  C7 #9      H71    5    1    5    0     107.775     -1.061      0.003     -0.001      0.115
 H72  C7 #9      H73    5    1    5    0     108.037     -0.799      0.003     -0.001      0.115
 H73  C7 #9      H72    5    1    5    0     108.037     -0.799      0.003     -0.001      0.115
 C21  N11 #10    C51    3   40   20    0     106.322     -5.817     -0.007      0.032      0.300
 C51  N11 #10    C21   20   40    3    0     106.322     -5.817      0.011     -0.049      0.300
 C21  N11 #10    C10    3   40    1    0     125.398      7.079     -0.007     -0.038      0.300
 C10  N11 #10    C21    1   40    3    0     125.398      7.079     -0.001     -0.005      0.300
 C51  N11 #10    C10   20   40    1    0     122.352      7.382      0.011      0.062      0.300
 C10  N11 #10    C51    1   40   20    0     122.352      7.382     -0.001     -0.005      0.300
 N11  C21 #11    N31   40    3    9    0     118.604     -9.474     -0.007      0.045      0.260
 N31  C21 #11    N11    9    3   40    0     118.604     -9.474      0.006     -0.097      0.680
 N11  C21 #11    H21   40    3    5    0     116.883      5.199     -0.007     -0.064      0.685
 H21  C21 #11    N11    5    3   40    0     116.883      5.199      0.001      0.001      0.087
 N31  C21 #11    H21    9    3    5    0     124.487      4.996      0.006      0.050      0.669
 H21  C21 #11    N31    5    3    9    0     124.487      4.996      0.001      0.000      0.037
 C21  N31 #12    C41    3    9   20    0     105.443     -4.308      0.006     -0.019      0.300
 C41  N31 #12    C21   20    9    3    0     105.443     -4.308      0.030     -0.099      0.300
 C5   C41 #13    N31   20   20    9    0     114.762      5.122      0.024      0.091      0.300
 N31  C41 #13    C5     9   20   20    0     114.762      5.122      0.030      0.117      0.300
 C5   C41 #13    C51   20   20   20    4      89.803     -0.491      0.024     -0.008      0.283
 C51  C41 #13    C5    20   20   20    4      89.803     -0.491      0.030     -0.010      0.283
 C5   C41 #13    H41   20   20    5    0     116.852      2.912      0.024      0.014      0.079
 H41  C41 #13    C5     5   20   20    0     116.852      2.912      0.002      0.001      0.101
 N31  C41 #13    C51    9   20   20    0     104.804     -4.836      0.030     -0.111      0.300
 C51  C41 #13    N31   20   20    9    0     104.804     -4.836      0.030     -0.108      0.300
 N31  C41 #13    H41    9   20    5    0     112.509     -0.317      0.030     -0.007      0.300
 H41  C41 #13    N31    5   20    9    0     112.509     -0.317      0.002      0.000      0.100
 C51  C41 #13    H41   20   20    5    0     115.585      1.645      0.030      0.010      0.079
 H41  C41 #13    C51    5   20   20    0     115.585      1.645      0.002      0.001      0.101
 C6   C51 #14    N11   20   20   40    0     116.257      6.003      0.027      0.123      0.300
 N11  C51 #14    C6    40   20   20    0     116.257      6.003      0.011      0.050      0.300
 C6   C51 #14    C41   20   20   20    4      89.141     -1.153      0.027     -0.022      0.283
 C41  C51 #14    C6    20   20   20    4      89.141     -1.153      0.030     -0.024      0.283
 C6   C51 #14    H51   20   20    5    0     115.745      1.805      0.027      0.010      0.079
 H51  C51 #14    C6     5   20   20    0     115.745      1.805      0.001      0.000      0.101
 N11  C51 #14    C41   40   20   20    0     103.557     -6.697      0.011     -0.056      0.300
 C41  C51 #14    N11   20   20   40    0     103.557     -6.697      0.030     -0.150      0.300
 N11  C51 #14    H51   40   20    5    0     113.586      2.255      0.011      0.019      0.300
 H51  C51 #14    N11    5   20   40    0     113.586      2.255      0.001      0.000      0.100
 C41  C51 #14    H51   20   20    5    0     115.539      1.599      0.030      0.009      0.079
 H51  C51 #14    C41    5   20   20    0     115.539      1.599      0.001      0.000      0.101
 N1   C8 #15     C9    10    1    1    0     112.064      2.104      0.025      0.045      0.338
 C9   C8 #15     N1     1    1   10    0     112.064      2.104      0.019      0.019      0.187
 N1   C8 #15     H81   10    1    5    0     108.705      1.059      0.025      0.017      0.261
 H81  C8 #15     N1     5    1   10    0     108.705      1.059      0.003      0.000      0.043
 N1   C8 #15     H82   10    1    5    0     108.858      1.212      0.025      0.020      0.261
 H82  C8 #15     N1     5    1   10    0     108.858      1.212      0.003      0.000      0.043
 C9   C8 #15     H81    1    1    5    0     110.946      0.397      0.019      0.004      0.227
 H81  C8 #15     C9     5    1    1    0     110.946      0.397      0.003      0.000      0.070
 C9   C8 #15     H82    1    1    5    0     109.194     -1.355      0.019     -0.015      0.227
 H82  C8 #15     C9     5    1    1    0     109.194     -1.355      0.003     -0.001      0.070
 H81  C8 #15     H82    5    1    5    0     106.921     -1.915      0.003     -0.002      0.115
 H82  C8 #15     H81    5    1    5    0     106.921     -1.915      0.003     -0.002      0.115
 C8   C9 #16     C10    1    1    1    0     112.771      3.163      0.019      0.031      0.206
 C10  C9 #16     C8     1    1    1    0     112.771      3.163      0.019      0.030      0.206
 C8   C9 #16     H91    1    1    5    0     110.169     -0.380      0.019     -0.004      0.227
 H91  C9 #16     C8     5    1    1    0     110.169     -0.380      0.004      0.000      0.070
 C8   C9 #16     H92    1    1    5    0     108.573     -1.976      0.019     -0.021      0.227
 H92  C9 #16     C8     5    1    1    0     108.573     -1.976      0.004     -0.001      0.070
 C10  C9 #16     H91    1    1    5    0     109.996     -0.553      0.019     -0.006      0.227
 H91  C9 #16     C10    5    1    1    0     109.996     -0.553      0.004      0.000      0.070
 C10  C9 #16     H92    1    1    5    0     108.264     -2.285      0.019     -0.024      0.227
 H92  C9 #16     C10    5    1    1    0     108.264     -2.285      0.004     -0.001      0.070
 H91  C9 #16     H92    5    1    5    0     106.865     -1.971      0.004     -0.002      0.115
 H92  C9 #16     H91    5    1    5    0     106.865     -1.971      0.004     -0.002      0.115
 N11  C10 #17    C9    40    1    1    0     112.541      3.863     -0.001     -0.003      0.300
 C9   C10 #17    N11    1    1   40    0     112.541      3.863      0.019      0.054      0.300
 N11  C10 #17    H101  40    1    5    0     109.627     -0.243     -0.001      0.000      0.335
 H101 C10 #17    N11    5    1   40    0     109.627     -0.243      0.004      0.000      0.023
 N11  C10 #17    H102  40    1    5    0     109.091     -0.779     -0.001      0.001      0.335
 H102 C10 #17    N11    5    1   40    0     109.091     -0.779      0.003      0.000      0.023
 C9   C10 #17    H101   1    1    5    0     109.969     -0.580      0.019     -0.006      0.227
 H101 C10 #17    C9     5    1    1    0     109.969     -0.580      0.004      0.000      0.070
 C9   C10 #17    H102   1    1    5    0     109.027     -1.522      0.019     -0.016      0.227
 H102 C10 #17    C9     5    1    1    0     109.027     -1.522      0.003     -0.001      0.070
 H101 C10 #17    H102   5    1    5    0     106.392     -2.444      0.004     -0.003      0.115
 H102 C10 #17    H101   5    1    5    0     106.392     -2.444      0.003     -0.002      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.9512


 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   C6   C8 #15         3 10 20  1         6.005      -0.016     -0.020
 C2   N1   C8   C6 #8          3 10  1 20        -5.655      -0.014     -0.020
 C6   N1   C8   C2 #2         20 10  1  3         5.581      -0.014     -0.020
 N1   C2   O1   N3 #4         10  3  7 10         0.103       0.000      0.113
 N1   C2   N3   O1 #3         10  3 10  7        -0.097       0.000      0.113
 O1   C2   N3   N1 #1          7  3 10 10         0.099       0.000      0.113
 C2   N3   C4   H3 #18         3 10  3 28       -14.293      -0.134     -0.030
 C2   N3   H3   C4 #5          3 10 28  3        12.212      -0.098     -0.030
 C4   N3   H3   C2 #2          3 10 28  3       -12.191      -0.098     -0.030
 N3   C4   O2   C5 #7         10  3  7 20        -1.857       0.010      0.129
 N3   C4   C5   O2 #6         10  3 20  7         1.816       0.009      0.129
 O2   C4   C5   N3 #4          7  3 20 10        -1.988       0.011      0.129
 C21  N11  C51  C10 #17        3 40 20  1       -21.609      -0.051     -0.005
 C21  N11  C10  C51 #14        3 40  1 20        25.695      -0.072     -0.005
 C51  N11  C10  C21 #11       20 40  1  3       -24.732      -0.067     -0.005
 N11  C21  N31  H21 #20       40  3  9  5         1.591       0.004      0.067
 N11  C21  H21  N31 #12       40  3  5  9        -1.566       0.004      0.067
 N31  C21  H21  N11 #10        9  3  5 40         1.695       0.004      0.067

     TOTAL OUT-OF-PLANE STRAIN ENERGY =    -0.5224


 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      N3 #4      C4       10   3  10   3     0      14.453     0.374   0.000   6.000   0.000
 N1   C2 #2      N3 #4      H3       10   3  10  28     0     178.673     0.003   0.000   3.495   1.291
 N1   C6 #8      C5 #7      C4       10  20  20   3     0      10.742     0.185   0.000   0.000   0.200
 N1   C6 #8      C5 #7      C7       10  20  20   1     0     138.247     0.158   0.000   0.000   0.200
 N1   C6 #8      C5 #7      C41      10  20  20  20     0    -109.403     0.185   0.000   0.000   0.200
 N1   C6 #8      C51 #14    N11      10  20  20  40     0       4.214     0.198   0.000   0.000   0.200
 N1   C6 #8      C51 #14    C41      10  20  20  20     0     108.929     0.184   0.000   0.000   0.200
 N1   C6 #8      C51 #14    H51      10  20  20   5     0    -132.943     0.178   0.000   0.000   0.200
 N1   C8 #15     C9 #16     C10      10   1   1   1     0      69.056     0.017   0.000   0.000   0.300
 N1   C8 #15     C9 #16     H91      10   1   1   5     0     -54.261     0.010   0.000   0.000   0.427
 N1   C8 #15     C9 #16     H92      10   1   1   5     0    -170.971     0.023   0.000   0.000   0.427
 C2   N1 #1      C6 #8      C5        3  10  20  20     0      -7.489     0.000   0.000   0.000   0.000
 C2   N1 #1      C6 #8      C51       3  10  20  20     0    -110.948     0.000   0.000   0.000   0.000
 C2   N1 #1      C6 #8      H6        3  10  20   5     0     121.391     0.000   0.000   0.000   0.000
 C2   N1 #1      C8 #15     C9        3  10   1   1     0      84.873     0.477  -1.027   0.694   0.948
 C2   N1 #1      C8 #15     H81       3  10   1   5     0    -152.138     0.185  -2.099   1.363   0.021
 C2   N1 #1      C8 #15     H82       3  10   1   5     0     -36.012    -1.420  -2.099   1.363   0.021
 C2   N3 #4      C4 #5      O2        3  10   3   7     0     171.795    -0.015   0.776  -0.585  -0.145
 C2   N3 #4      C4 #5      C5        3  10   3  20     0     -10.276     0.191   0.000   6.000   0.000
 O1   C2 #2      N1 #1      C6        7   3  10  20     0     175.570     0.036   0.000   6.000   0.000
 O1   C2 #2      N1 #1      C8        7   3  10   1     0       2.406    -0.454  -0.319   6.294  -0.147
 O1   C2 #2      N3 #4      C4        7   3  10   3     0    -165.436    -0.045   0.776  -0.585  -0.145
 O1   C2 #2      N3 #4      H3        7   3  10  28     0      -1.216     0.984   1.435   4.975  -0.454
 N3   C2 #2      N1 #1      C6       10   3  10  20     0      -4.314     0.034   0.000   6.000   0.000
 N3   C2 #2      N1 #1      C8       10   3  10   1     0    -177.478     0.012   0.000   6.000   0.000
 N3   C4 #5      C5 #7      C6       10   3  20  20     0      -3.155    -0.298   0.000   0.000  -0.300
 N3   C4 #5      C5 #7      C7       10   3  20   1     0    -130.722    -0.277   0.000   0.000  -0.300
 N3   C4 #5      C5 #7      C41      10   3  20  20     0     100.601    -0.229   0.000   0.000  -0.300
 C4   C5 #7      C6 #8      C51       3  20  20  20     0     129.942     0.000   0.000   0.000   0.000
 C4   C5 #7      C6 #8      H6        3  20  20   5     0    -115.799     0.082   0.000   0.000   0.083
 C4   C5 #7      C7 #9      H71       3  20   1   5     0     178.858     0.000   0.000   0.000   0.350
 C4   C5 #7      C7 #9      H72       3  20   1   5     0     -61.133     0.000   0.000   0.000   0.350
 C4   C5 #7      C7 #9      H73       3  20   1   5     0      58.685     0.000   0.000   0.000   0.350
 C4   C5 #7      C41 #13    N31       3  20  20   9     0     -22.673     0.137   0.000   0.000   0.200
 C4   C5 #7      C41 #13    C51       3  20  20  20     0    -128.921     0.000   0.000   0.000   0.000
 C4   C5 #7      C41 #13    H41       3  20  20   5     0     112.243     0.080   0.000   0.000   0.083
 O2   C4 #5      N3 #4      H3        7   3  10  28     0       7.547     1.078   1.435   4.975  -0.454
 O2   C4 #5      C5 #7      C6        7   3  20  20     0     174.629     0.000   0.000   0.000   0.000
 O2   C4 #5      C5 #7      C7        7   3  20   1     0      47.061     0.259   0.000   0.400   0.400
 O2   C4 #5      C5 #7      C41       7   3  20  20     0     -81.615     0.000   0.000   0.000   0.000
 C5   C4 #5      N3 #4      H3       20   3  10  28     0    -174.523     0.055   0.000   6.000   0.000
 C5   C6 #8      N1 #1      C8       20  20  10   1     0     165.765     0.000   0.000   0.000   0.000
 C5   C6 #8      C51 #14    N11      20  20  20  40     0    -114.474     0.196   0.000   0.000   0.200
 C5   C6 #8      C51 #14    C41      20  20  20  20     4      -9.759     0.000   0.000   0.000   0.000
 C5   C6 #8      C51 #14    H51      20  20  20   5     0     108.370     0.260  -0.057   0.000   0.307
 C5   C41 #13    N31 #12    C21      20  20   9   3     0    -104.457     0.000   0.000   0.000   0.000
 C5   C41 #13    C51 #14    C6       20  20  20  20     4       9.760     0.000   0.000   0.000   0.000
 C5   C41 #13    C51 #14    N11      20  20  20  40     0     126.600     0.194   0.000   0.000   0.200
 C5   C41 #13    C51 #14    H51      20  20  20   5     0    -108.554     0.261  -0.057   0.000   0.307
 C6   N1 #1      C8 #15     C9       20  10   1   1     0     -88.775     0.140   0.000   0.000   0.300
 C6   N1 #1      C8 #15     H81      20  10   1   5     0      34.214     0.117   0.000   0.000   0.300
 C6   N1 #1      C8 #15     H82      20  10   1   5     0     150.340     0.147   0.000   0.000   0.300
 C6   C5 #7      C7 #9      H71      20  20   1   5     0      48.591     0.031   0.000   0.000   0.361
 C6   C5 #7      C7 #9      H72      20  20   1   5     0     168.601     0.031   0.000   0.000   0.361
 C6   C5 #7      C7 #9      H73      20  20   1   5     0     -71.582     0.032   0.000   0.000   0.361
 C6   C5 #7      C41 #13    N31      20  20  20   9     0      96.467     0.133   0.000   0.000   0.200
 C6   C5 #7      C41 #13    C51      20  20  20  20     4      -9.781     0.000   0.000   0.000   0.000
 C6   C5 #7      C41 #13    H41      20  20  20   5     0    -128.617     0.281  -0.057   0.000   0.307
 C6   C51 #14    N11 #10    C21      20  20  40   3     0      85.617     0.115   0.000   0.000   0.297
 C6   C51 #14    N11 #10    C10      20  20  40   1     0     -68.538     0.015   0.000   0.000   0.297
 C6   C51 #14    C41 #13    N31      20  20  20   9     0    -105.855     0.174   0.000   0.000   0.200
 C6   C51 #14    C41 #13    H41      20  20  20   5     0     129.703     0.277  -0.057   0.000   0.307
 C7   C5 #7      C6 #8      C51       1  20  20  20     0    -102.553     0.027  -0.063  -0.064   0.140
 C7   C5 #7      C6 #8      H6        1  20  20   5     0      11.706     0.385   0.067   0.081   0.347
 C7   C5 #7      C41 #13    N31       1  20  20   9     0    -151.253     0.093   0.000   0.000   0.200
 C7   C5 #7      C41 #13    C51       1  20  20  20     0     102.499     0.027  -0.063  -0.064   0.140
 C7   C5 #7      C41 #13    H41       1  20  20   5     0     -16.337     0.359   0.067   0.081   0.347
 N11  C21 #11    N31 #12    C41      40   3   9  20     0       1.315     0.008   0.000  16.000   0.000
 N11  C51 #14    C6 #8      H6       40  20  20   5     0     130.149     0.186   0.000   0.000   0.200
 N11  C51 #14    C41 #13    N31      40  20  20   9     0      10.985     0.184   0.000   0.000   0.200
 N11  C51 #14    C41 #13    H41      40  20  20   5     0    -113.456     0.194   0.000   0.000   0.200
 N11  C10 #17    C9 #16     C8       40   1   1   1     0     -61.581     0.001   0.000   0.000   0.300
 N11  C10 #17    C9 #16     H91      40   1   1   5     0      61.832     0.001   0.000   0.000   0.300
 N11  C10 #17    C9 #16     H92      40   1   1   5     0     178.268     0.001   0.000   0.000   0.300
 C21  N11 #10    C51 #14    C41       3  40  20  20     0     -10.223     0.276   0.000   0.000   0.297
 C21  N11 #10    C51 #14    H51       3  40  20   5     0    -136.321     0.246   0.000   0.000   0.297
 C21  N11 #10    C10 #17    C9        3  40   1   1     0     -67.015     0.008   0.000   0.000   0.250
 C21  N11 #10    C10 #17    H101      3  40   1   5     0     170.262     0.016   0.000   0.000   0.250
 C21  N11 #10    C10 #17    H102      3  40   1   5     0      54.127     0.006   0.000   0.000   0.250
 C21  N31 #12    C41 #13    C51       3   9  20  20     0      -7.682     0.000   0.000   0.000   0.000
 C21  N31 #12    C41 #13    H41       3   9  20   5     0     118.691     0.000   0.000   0.000   0.000
 N31  C21 #11    N11 #10    C51       9   3  40  20     0       6.256     0.046   0.000   3.900   0.000
 N31  C21 #11    N11 #10    C10       9   3  40   1     0     159.398     0.483   0.000   3.900   0.000
 N31  C41 #13    C51 #14    H51       9  20  20   5     0     135.832     0.168   0.000   0.000   0.200
 C41  C5 #7      C6 #8      C51      20  20  20  20     4       9.797     0.000   0.000   0.000   0.000
 C41  C5 #7      C6 #8      H6       20  20  20   5     0     124.056     0.291  -0.057   0.000   0.307
 C41  C5 #7      C7 #9      H71      20  20   1   5     0     -49.255     0.028   0.000   0.000   0.361
 C41  C5 #7      C7 #9      H72      20  20   1   5     0      70.754     0.028   0.000   0.000   0.361
 C41  C5 #7      C7 #9      H73      20  20   1   5     0    -169.428     0.027   0.000   0.000   0.361
 C41  N31 #12    C21 #11    H21      20   9   3   5     0     179.385     0.002   0.000  16.000   0.000
 C41  C51 #14    C6 #8      H6       20  20  20   5     0    -125.136     0.289  -0.057   0.000   0.307
 C41  C51 #14    N11 #10    C10      20  20  40   1     0    -164.377     0.047   0.000   0.000   0.297
 C51  C6 #8      N1 #1      C8       20  20  10   1     0      62.306     0.000   0.000   0.000   0.000
 C51  N11 #10    C21 #11    H21      20  40   3   5     0    -171.960     0.076   0.000   3.900   0.000
 C51  N11 #10    C10 #17    C9       20  40   1   1     0      82.104     0.075   0.000   0.000   0.250
 C51  N11 #10    C10 #17    H101     20  40   1   5     0     -40.619     0.059   0.000   0.000   0.250
 C51  N11 #10    C10 #17    H102     20  40   1   5     0    -156.753     0.082   0.000   0.000   0.250
 C8   N1 #1      C6 #8      H6        1  10  20   5     0     -65.356     0.000   0.000   0.000   0.000
 C8   C9 #16     C10 #17    H101      1   1   1   5     0      60.950    -0.007   0.639  -0.630   0.264
 C8   C9 #16     C10 #17    H102      1   1   1   5     0     177.240     0.000   0.639  -0.630   0.264
 C10  N11 #10    C21 #11    H21       1  40   3   5     0     -18.819     0.406   0.000   3.900   0.000
 C10  N11 #10    C51 #14    H51       1  40  20   5     0      69.524     0.018   0.000   0.000   0.297
 C10  C9 #16     C8 #15     H81       1   1   1   5     0     -52.658     0.125   0.639  -0.630   0.264
 C10  C9 #16     C8 #15     H82       1   1   1   5     0    -170.254     0.003   0.639  -0.630   0.264
 H6   C6 #8      C51 #14    H51       5  20  20   5     0      -7.008     0.410   0.000   0.000   0.424
 H41  C41 #13    C51 #14    H51       5  20  20   5     0      11.390     0.387   0.000   0.000   0.424
 H81  C8 #15     C9 #16     H91       5   1   1   5     0    -175.974    -0.003   0.284  -1.386   0.314
 H81  C8 #15     C9 #16     H92       5   1   1   5     0      67.316    -0.972   0.284  -1.386   0.314
 H82  C8 #15     C9 #16     H91       5   1   1   5     0      66.430    -0.957   0.284  -1.386   0.314
 H82  C8 #15     C9 #16     H92       5   1   1   5     0     -50.280    -0.567   0.284  -1.386   0.314
 H91  C9 #16     C10 #17    H101      5   1   1   5     0    -175.638    -0.004   0.284  -1.386   0.314
 H91  C9 #16     C10 #17    H102      5   1   1   5     0     -59.347    -0.811   0.284  -1.386   0.314
 H92  C9 #16     C10 #17    H101      5   1   1   5     0     -59.201    -0.808   0.284  -1.386   0.314
 H92  C9 #16     C10 #17    H102      5   1   1   5     0      57.089    -0.756   0.284  -1.386   0.314

   TOTAL TORSION STRAIN ENERGY =     4.9754


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

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
  -104.493    18.404    55.955   -37.551  -123.075     0.178

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C4 #5      N1 #1       2.880    1.493    2.548   -1.055  -28.697  3.938  0.070 
 C4 #5      O1 #3       3.541   -0.052    0.147   -0.200  -22.808  3.776  0.066 
 O2 #6      N1 #1       4.108   -0.054    0.019   -0.073   26.635  3.717  0.070 
 O2 #6      C2 #2       3.545   -0.053    0.146   -0.198  -27.248  3.776  0.066 
 C5 #7      C2 #2       2.943    1.190    2.116   -0.926    3.043  3.961  0.068 
 C5 #7      O1 #3       4.165   -0.050    0.017   -0.066   -2.380  3.747  0.067 
 C6 #8      O1 #3       3.663   -0.066    0.089   -0.154   -8.601  3.747  0.067 
 C6 #8      N3 #4       2.840    1.647    2.760   -1.113   -9.502  3.914  0.070 
 C6 #8      O2 #6       3.793   -0.066    0.057   -0.123   -8.311  3.747  0.067 
 C7 #9      N1 #1       3.773   -0.066    0.111   -0.178    0.000  3.914  0.070 
 C7 #9      C2 #2       4.220   -0.060    0.030   -0.089    0.000  3.961  0.068 
 C7 #9      N3 #4       3.634   -0.049    0.178   -0.227    0.000  3.914  0.070 
 C7 #9      O2 #6       2.994    0.403    0.973   -0.570    0.000  3.747  0.067 
 N11 #10    N1 #1       2.846    1.539    2.628   -1.090   33.418  3.890  0.072 
 N11 #10    C2 #2       3.724   -0.060    0.141   -0.201  -40.315  3.938  0.070 
 N11 #10    N3 #4       4.262   -0.057    0.022   -0.079   25.058  3.890  0.072 
 N11 #10    C4 #5       4.138   -0.064    0.037   -0.101  -30.381  3.938  0.070 
 N11 #10    C5 #7       3.241    0.214    0.690   -0.477   -2.664  3.914  0.070 
 N11 #10    C7 #9       4.451   -0.047    0.013   -0.060    0.000  3.914  0.070 
 C21 #11    N1 #1       3.261    0.212    0.687   -0.475  -25.819  3.938  0.070 
 C21 #11    C2 #2       3.659   -0.039    0.197   -0.236   27.183  3.984  0.068 
 C21 #11    O1 #3       4.349   -0.042    0.010   -0.052  -18.934  3.776  0.066 
 C21 #11    N3 #4       3.911   -0.070    0.076   -0.146  -18.073  3.938  0.070 
 C21 #11    C4 #5       3.741   -0.055    0.150   -0.205   22.240  3.984  0.068 
 C21 #11    C5 #7       3.244    0.260    0.755   -0.495    1.763  3.961  0.068 
 C21 #11    C6 #8       3.109    0.552    1.205   -0.653    7.806  3.961  0.068 
 N31 #12    N1 #1       3.498   -0.033    0.232   -0.265   40.362  3.841  0.072 
 N31 #12    C2 #2       3.687   -0.060    0.137   -0.197  -45.192  3.892  0.069 
 N31 #12    N3 #4       3.472   -0.024    0.254   -0.278   34.046  3.841  0.072 
 N31 #12    C4 #5       2.923    1.055    1.936   -0.881  -35.623  3.892  0.069 
 N31 #12    O2 #6       3.522   -0.068    0.115   -0.183   39.057  3.655  0.072 
 N31 #12    C6 #8       3.051    0.517    1.162   -0.644  -13.316  3.867  0.069 
 N31 #12    C7 #9       3.826   -0.069    0.079   -0.149    0.000  3.867  0.069 
 C41 #13    N1 #1       3.211    0.259    0.765   -0.505  -12.824  3.914  0.070 
 C41 #13    C2 #2       3.749   -0.058    0.136   -0.194   17.308  3.961  0.068 
 C41 #13    N3 #4       3.499   -0.008    0.282   -0.290   -9.870  3.914  0.070 
 C41 #13    O2 #6       3.361   -0.013    0.257   -0.270  -11.944  3.747  0.067 
 C51 #14    C2 #2       3.612   -0.032    0.215   -0.247   11.496  3.961  0.068 
 C51 #14    N3 #4       3.905   -0.070    0.072   -0.142  -10.080  3.914  0.070 
 C51 #14    C4 #5       3.475    0.025    0.343   -0.318    9.989  3.961  0.068 
 C51 #14    C7 #9       3.137    0.434    1.027   -0.593    0.000  3.938  0.068 
 C8 #15     O1 #3       2.762    1.295    2.253   -0.958  -15.153  3.747  0.067 
 C8 #15     N3 #4       3.678   -0.057    0.153   -0.210   -9.823  3.914  0.070 
 C8 #15     C4 #5       4.332   -0.054    0.021   -0.075   13.123  3.961  0.068 
 C8 #15     C5 #7       3.888   -0.068    0.080   -0.147    1.006  3.938  0.068 
 C8 #15     N11 #10     3.018    0.741    1.494   -0.753  -16.176  3.914  0.070 
 C8 #15     C21 #11     3.764   -0.060    0.129   -0.189   11.497  3.961  0.068 
 C8 #15     N31 #12     4.414   -0.046    0.012   -0.058  -16.454  3.867  0.069 
 C8 #15     C41 #13     4.233   -0.058    0.027   -0.084    6.678  3.938  0.068 
 C8 #15     C51 #14     3.159    0.383    0.949   -0.566    5.706  3.938  0.068 
 C9 #16     C2 #2       3.227    0.289    0.802   -0.513    0.000  3.961  0.068 
 C9 #16     O1 #3       3.356   -0.010    0.263   -0.273    0.000  3.747  0.067 
 C9 #16     N3 #4       4.405   -0.049    0.015   -0.064    0.000  3.914  0.070 
 C9 #16     C5 #7       4.536   -0.043    0.011   -0.054    0.000  3.938  0.068 
 C9 #16     C6 #8       3.319    0.135    0.547   -0.412    0.000  3.938  0.068 
 C9 #16     C21 #11     3.154    0.436    1.030   -0.594    0.000  3.961  0.068 
 C9 #16     N31 #12     4.170   -0.058    0.026   -0.085    0.000  3.867  0.069 
 C9 #16     C41 #13     4.374   -0.051    0.017   -0.068    0.000  3.938  0.068 
 C9 #16     C51 #14     3.291    0.167    0.602   -0.435    0.000  3.938  0.068 
 C10 #17    N1 #1       3.092    0.512    1.157   -0.645  -17.117  3.914  0.070 
 C10 #17    C2 #2       4.065   -0.066    0.049   -0.114   20.550  3.961  0.068 
 C10 #17    C5 #7       4.357   -0.052    0.018   -0.070    1.474  3.938  0.068 
 C10 #17    C6 #8       3.254    0.216    0.685   -0.469    6.261  3.938  0.068 
 C10 #17    N31 #12     3.626   -0.055    0.156   -0.211  -18.432  3.867  0.069 
 C10 #17    C41 #13     3.737   -0.059    0.131   -0.191    6.966  3.938  0.068 
 H3 #18     O1 #3       2.398   -0.019    0.024   -0.043  -21.453  2.443  0.019 
 H3 #18     O2 #6       2.398   -0.019    0.024   -0.043  -21.454  2.443  0.019 
 H3 #18     C5 #7       3.384   -0.032    0.022   -0.053    1.422  3.276  0.033 
 H6 #19     C2 #2       3.232    0.000    0.118   -0.118    0.000  3.633  0.027 
 H6 #19     N3 #4       3.575   -0.030    0.029   -0.058    0.000  3.563  0.030 
 H6 #19     C4 #5       3.357   -0.018    0.074   -0.092    0.000  3.633  0.027 
 H6 #19     C7 #9       2.583    0.750    1.229   -0.479    0.000  3.599  0.028 
 H6 #19     N11 #10     3.342   -0.024    0.067   -0.090    0.000  3.563  0.030 
 H6 #19     C41 #13     3.009    0.068    0.248   -0.180    0.000  3.599  0.028 
 H6 #19     C8 #15      2.812    0.245    0.523   -0.278    0.000  3.599  0.028 
 H6 #19     C9 #16      3.872   -0.024    0.011   -0.035    0.000  3.599  0.028 
 H6 #19     C10 #17     3.828   -0.025    0.013   -0.037    0.000  3.599  0.028 
 H21 #20    C41 #13     3.285   -0.014    0.088   -0.102    1.286  3.599  0.028 
 H21 #20    C51 #14     3.269   -0.012    0.093   -0.105    1.103  3.599  0.028 
 H21 #20    C9 #16      3.224   -0.005    0.110   -0.115    0.000  3.599  0.028 
 H21 #20    C10 #17     2.728    0.380    0.718   -0.338    1.986  3.599  0.028 
 H41 #21    C4 #5       3.381   -0.020    0.068   -0.088    0.000  3.633  0.027 
 H41 #21    C6 #8       3.060    0.043    0.204   -0.161    0.000  3.599  0.028 
 H41 #21    C7 #9       2.657    0.535    0.936   -0.400    0.000  3.599  0.028 
 H41 #21    N11 #10     3.102    0.018    0.164   -0.146    0.000  3.563  0.030 
 H41 #21    C21 #11     2.970    0.110    0.313   -0.203    0.000  3.633  0.027 
 H51 #22    N1 #1       3.425   -0.028    0.049   -0.077    0.000  3.563  0.030 
 H51 #22    C5 #7       2.904    0.143    0.369   -0.226    0.000  3.599  0.028 
 H51 #22    C7 #9       3.389   -0.023    0.060   -0.083    0.000  3.599  0.028 
 H51 #22    C21 #11     3.117    0.032    0.181   -0.149    0.000  3.633  0.027 
 H51 #22    N31 #12     3.289   -0.026    0.066   -0.092    0.000  3.489  0.031 
 H51 #22    C8 #15      3.785   -0.026    0.015   -0.040    0.000  3.599  0.028 
 H51 #22    C10 #17     2.942    0.112    0.320   -0.208    0.000  3.599  0.028 
 H51 #22    H6 #19      2.446    0.074    0.226   -0.152    0.000  2.970  0.022 
 H51 #22    H41 #21     2.507    0.041    0.171   -0.130    0.000  2.970  0.022 
 H71 #23    C4 #5       3.507   -0.026    0.043   -0.069    0.000  3.633  0.027 
 H71 #23    C6 #8       2.725    0.384    0.725   -0.340    0.000  3.599  0.028 
 H71 #23    C41 #13     2.731    0.373    0.708   -0.335    0.000  3.599  0.028 
 H71 #23    C51 #14     2.984    0.083    0.273   -0.190    0.000  3.599  0.028 
 H71 #23    H6 #19      2.509    0.040    0.169   -0.129    0.000  2.970  0.022 
 H71 #23    H41 #21     2.616    0.005    0.104   -0.099    0.000  2.970  0.022 
 H71 #23    H51 #22     2.869   -0.021    0.033   -0.054    0.000  2.970  0.022 
 H72 #24    C4 #5       2.801    0.292    0.588   -0.296    0.000  3.633  0.027 
 H72 #24    O2 #6       2.798    0.051    0.254   -0.204    0.000  3.280  0.036 
 H72 #24    C6 #8       3.493   -0.027    0.041   -0.068    0.000  3.599  0.028 
 H72 #24    C41 #13     2.886    0.160    0.396   -0.236    0.000  3.599  0.028 
 H72 #24    C51 #14     3.867   -0.024    0.011   -0.035    0.000  3.599  0.028 
 H72 #24    H41 #21     2.702   -0.009    0.071   -0.080    0.000  2.970  0.022 
 H73 #25    N3 #4       3.645   -0.029    0.022   -0.051    0.000  3.563  0.030 
 H73 #25    C4 #5       2.780    0.326    0.638   -0.311    0.000  3.633  0.027 
 H73 #25    O2 #6       3.204   -0.036    0.049   -0.084    0.000  3.280  0.036 
 H73 #25    C6 #8       2.890    0.157    0.390   -0.234    0.000  3.599  0.028 
 H73 #25    C41 #13     3.494   -0.027    0.041   -0.068    0.000  3.599  0.028 
 H73 #25    C51 #14     3.872   -0.024    0.011   -0.035    0.000  3.599  0.028 
 H73 #25    H6 #19      2.659   -0.003    0.085   -0.089    0.000  2.970  0.022 
 H81 #26    C2 #2       3.298   -0.011    0.092   -0.103    0.000  3.633  0.027 
 H81 #26    C6 #8       2.597    0.705    1.167   -0.463    0.000  3.599  0.028 
 H81 #26    N11 #10     3.302   -0.020    0.077   -0.098    0.000  3.563  0.030 
 H81 #26    C51 #14     3.181    0.004    0.130   -0.126    0.000  3.599  0.028 
 H81 #26    C10 #17     2.753    0.334    0.653   -0.319    0.000  3.599  0.028 
 H81 #26    H6 #19      2.490    0.049    0.185   -0.136    0.000  2.970  0.022 
 H82 #27    C2 #2       2.574    0.849    1.358   -0.508    0.000  3.633  0.027 
 H82 #27    O1 #3       2.452    0.588    1.064   -0.476    0.000  3.280  0.036 
 H82 #27    C6 #8       3.378   -0.023    0.062   -0.085    0.000  3.599  0.028 
 H82 #27    C10 #17     3.474   -0.027    0.044   -0.071    0.000  3.599  0.028 
 H91 #28    N1 #1       2.699    0.405    0.764   -0.359    0.000  3.563  0.030 
 H91 #28    C2 #2       2.978    0.104    0.304   -0.200    0.000  3.633  0.027 
 H91 #28    O1 #3       2.886    0.010    0.176   -0.166    0.000  3.280  0.036 
 H91 #28    C6 #8       3.711   -0.027    0.019   -0.046    0.000  3.599  0.028 
 H91 #28    N11 #10     2.752    0.308    0.625   -0.317    0.000  3.563  0.030 
 H91 #28    C21 #11     2.934    0.138    0.357   -0.220    0.000  3.633  0.027 
 H91 #28    C51 #14     3.720   -0.027    0.018   -0.045    0.000  3.599  0.028 
 H91 #28    H21 #20     2.731   -0.013    0.062   -0.075    0.000  2.970  0.022 
 H91 #28    H81 #26     3.080   -0.020    0.014   -0.034    0.000  2.970  0.022 
 H91 #28    H82 #27     2.532    0.031    0.152   -0.122    0.000  2.970  0.022 
 H92 #29    N1 #1       3.402   -0.027    0.053   -0.080    0.000  3.563  0.030 
 H92 #29    N11 #10     3.394   -0.027    0.055   -0.082    0.000  3.563  0.030 
 H92 #29    H81 #26     2.540    0.028    0.147   -0.119    0.000  2.970  0.022 
 H92 #29    H82 #27     2.404    0.104    0.274   -0.170    0.000  2.970  0.022 
 H101 #30   N1 #1       3.514   -0.030    0.035   -0.065    0.000  3.563  0.030 
 H101 #30   C6 #8       3.446   -0.026    0.049   -0.075    0.000  3.599  0.028 
 H101 #30   C21 #11     3.367   -0.019    0.071   -0.090    0.000  3.633  0.027 
 H101 #30   C51 #14     2.704    0.428    0.786   -0.358    0.000  3.599  0.028 
 H101 #30   C8 #15      2.801    0.260    0.545   -0.285    0.000  3.599  0.028 
 H101 #30   H51 #22     2.721   -0.012    0.065   -0.076    0.000  2.970  0.022 
 H101 #30   H81 #26     2.564    0.019    0.132   -0.112    0.000  2.970  0.022 
 H101 #30   H91 #28     3.070   -0.021    0.014   -0.035    0.000  2.970  0.022 
 H101 #30   H92 #29     2.467    0.061    0.205   -0.144    0.000  2.970  0.022 
 H102 #31   C21 #11     2.772    0.340    0.656   -0.317    0.000  3.633  0.027 
 H102 #31   C51 #14     3.389   -0.023    0.060   -0.083    0.000  3.599  0.028 
 H102 #31   C8 #15      3.478   -0.027    0.043   -0.070    0.000  3.599  0.028 
 H102 #31   H21 #20     2.623    0.004    0.101   -0.097    0.000  2.970  0.022 
 H102 #31   H91 #28     2.480    0.054    0.193   -0.139    0.000  2.970  0.022 
 H102 #31   H92 #29     2.439    0.078    0.234   -0.155    0.000  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


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

 New Subject Molecule:
                                                                       9832115521

 
 
 New Structure Name/Conformational Index: DAKBAS

 RING  1 HAS   1 SUBRINGS
      PI PAIR ON SP2-N           5
 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>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 S1 #1        72    O1 #2         7    O2 #3        32    O3 #4        32
 N1 #5        40    N2 #6        42    N3 #7        45    C1 #8         2
 C2 #9         2    C3 #10        2    C4 #11        1    C5 #12        2
 C6 #13        4    C7 #14        1    C8 #15       37    C9 #16       37
 C10 #17      37    C11 #18      37    C12 #19      37    C13 #20      37
 C14 #21       3    C15 #22       1    H1 #23       28    H4 #24        5
 H17 #25       5    H27 #26       5    H37 #27       5    H9 #28        5
 H10 #29       5    H11 #30       5    H12 #31       5    H115 #32      5
 H215 #33      5    H315 #34      5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 S1 #1       SM     O1 #2       O=CR   O2 #3       O2N    O3 #4       O2N 
 N1 #5       NC=C   N2 #6       NSP    N3 #7       NO2    C1 #8       C=C 
 C2 #9       C=C    C3 #10      C=C    C4 #11      CR     C5 #12      C=C 
 C6 #13      CSP    C7 #14      CR     C8 #15      CB     C9 #16      CB  
 C10 #17     CB     C11 #18     CB     C12 #19     CB     C13 #20     CB  
 C14 #21     C=OR   C15 #22     CR     H1 #23      HNCC   H4 #24      HC  
 H17 #25     HC     H27 #26     HC     H37 #27     HC     H9 #28      HC  
 H10 #29     HC     H11 #30     HC     H12 #31     HC     H115 #32    HC  
 H215 #33    HC     H315 #34    HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 S1 #1     -0.950    O1 #2     -0.570    O2 #3     -0.520    O3 #4     -0.520
 N1 #5     -0.600    N2 #6     -0.557    N3 #7      0.907    C1 #8      0.050
 C2 #9     -0.038    C3 #10    -0.124    C4 #11     0.420    C5 #12    -0.073
 C6 #13     0.492    C7 #14     0.138    C8 #15    -0.143    C9 #16    -0.150
 C10 #17   -0.150    C11 #18   -0.150    C12 #19   -0.150    C13 #20    0.133
 C14 #21    0.495    C15 #22    0.061    H1 #23     0.400    H4 #24     0.000
 H17 #25    0.000    H27 #26    0.000    H37 #27    0.000    H9 #28     0.150
 H10 #29    0.150    H11 #30    0.150    H12 #31    0.150    H115 #32   0.000
 H215 #33   0.000    H315 #34   0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 S1 #1     -1.000    O1 #2      0.000    O2 #3      0.000    O3 #4      0.000
 N1 #5      0.000    N2 #6      0.000    N3 #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
 C10 #17    0.000    C11 #18    0.000    C12 #19    0.000    C13 #20    0.000
 C14 #21    0.000    C15 #22    0.000    H1 #23     0.000    H4 #24     0.000
 H17 #25    0.000    H27 #26    0.000    H37 #27    0.000    H9 #28     0.000
 H10 #29    0.000    H11 #30    0.000    H12 #31    0.000    H115 #32   0.000
 H215 #33   0.000    H315 #34   0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     20.14939
 
 Bond Stretching          6.41037
 Angle Bending           21.80610
 Out-of-Plane Bending     0.04383
 Stretch-Bend            -2.19244
 Bond Torsion
     Rotatable Bonds      9.16296
     Ring Bonds          -3.25896
     Total Torsion        5.90400
 Nonbonded
     vdW Repulsion       88.08392
     vdW Attraction     -50.05399
     Net vdW             38.02993
 Electrostatic          -49.85240
 
     RMS gradient =  2.55E-02 Kcal/A
 OPTIMOL>  # anal
 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 #8         72    2     0      1.753    1.700    0.053     0.749     4.179
 O1 #2      C14 #21        7    3     0      1.230    1.222    0.008     0.055    12.950
 O2 #3      N3 #7         32   45     0      1.239    1.233    0.006     0.021     9.420
 O3 #4      N3 #7         32   45     0      1.239    1.233    0.006     0.024     9.420
 N1 #5      C1 #8         40    2     0      1.387    1.370    0.017     0.126     6.110
 N1 #5      C2 #9         40    2     0      1.377    1.370    0.007     0.021     6.110
 N1 #5      H1 #23        40   28     0      1.017    1.018   -0.001     0.000     6.576
 N2 #6      C6 #13        42    4     0      1.163    1.160    0.003     0.011    16.582
 N3 #7      C13 #20       45   37     0      1.459    1.431    0.028     0.248     4.705
 C1 #8      C5 #12         2    2     0      1.360    1.333    0.027     0.484     9.505
 C2 #9      C3 #10         2    2     0      1.347    1.333    0.014     0.134     9.505
 C2 #9      C7 #14         2    1     0      1.503    1.482    0.021     0.143     4.539
 C3 #10     C4 #11         2    1     0      1.521    1.482    0.039     0.465     4.539
 C3 #10     C14 #21        2    3     1      1.481    1.468    0.013     0.058     4.565
 C4 #11     C5 #12         1    2     0      1.538    1.482    0.056     0.911     4.539
 C4 #11     C8 #15         1   37     0      1.538    1.486    0.052     0.856     4.957
 C4 #11     H4 #24         1    5     0      1.095    1.093    0.002     0.002     4.766
 C5 #12     C6 #13         2    4     1      1.431    1.415    0.016     0.104     5.657
 C7 #14     H17 #25        1    5     0      1.095    1.093    0.002     0.002     4.766
 C7 #14     H27 #26        1    5     0      1.093    1.093    0.000     0.000     4.766
 C7 #14     H37 #27        1    5     0      1.095    1.093    0.002     0.002     4.766
 C8 #15     C9 #16        37   37     0      1.413    1.374    0.039     0.563     5.573
 C8 #15     C13 #20       37   37     0      1.409    1.374    0.035     0.462     5.573
 C9 #16     C10 #17       37   37     0      1.398    1.374    0.024     0.217     5.573
 C9 #16     H9 #28        37    5     0      1.092    1.084    0.008     0.025     5.306
 C10 #17    C11 #18       37   37     0      1.391    1.374    0.017     0.112     5.573
 C10 #17    H10 #29       37    5     0      1.088    1.084    0.004     0.005     5.306
 C11 #18    C12 #19       37   37     0      1.393    1.374    0.019     0.133     5.573
 C11 #18    H11 #30       37    5     0      1.087    1.084    0.003     0.003     5.306
 C12 #19    C13 #20       37   37     0      1.407    1.374    0.033     0.416     5.573
 C12 #19    H12 #31       37    5     0      1.088    1.084    0.004     0.006     5.306
 C14 #21    C15 #22        3    1     0      1.505    1.492    0.013     0.053     4.190
 C15 #22    H115 #32       1    5     0      1.093    1.093    0.000     0.000     4.766
 C15 #22    H215 #33       1    5     0      1.093    1.093    0.000     0.000     4.766
 C15 #22    H315 #34       1    5     0      1.093    1.093    0.000     0.000     4.766

      TOTAL BOND STRAIN ENERGY =     6.4104


 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 #5      C2     2   40    2    0     126.834    120.651      6.183      0.800      0.997
 C1   N1 #5      H1     2   40   28    0     110.687    111.053     -0.366      0.002      0.767
 C2   N1 #5      H1     2   40   28    0     120.266    111.053      9.213      1.335      0.767
 O2   N3 #7      O3    32   45   32    0     124.848    128.036     -3.188      0.334      1.467
 O2   N3 #7      C13   32   45   37    0     117.651    117.857     -0.206      0.001      1.298
 O3   N3 #7      C13   32   45   37    0     117.436    117.857     -0.421      0.005      1.298
 S1   C1 #8      N1    72    2   40    0     115.273    135.317    -20.044      8.232      0.820
 S1   C1 #8      C5    72    2    2    0     127.276    134.269     -6.993      0.866      0.770
 N1   C1 #8      C5    40    2    2    0     117.447    126.830     -9.383      1.590      0.773
 N1   C2 #9      C3    40    2    2    0     118.432    126.830     -8.398      1.265      0.773
 N1   C2 #9      C7    40    2    1    0     116.026    118.515     -2.489      0.136      0.982
 C3   C2 #9      C7     2    2    1    0     125.534    122.141      3.393      0.166      0.672
 C2   C3 #10     C4     2    2    1    0     121.230    122.141     -0.911      0.012      0.672
 C2   C3 #10     C14    2    2    3    1     120.588    111.297      9.291      0.964      0.545
 C4   C3 #10     C14    1    2    3    1     118.137    116.104      2.033      0.062      0.698
 C3   C4 #11     C5     2    1    2    0     113.275    111.453      1.822      0.080      1.113
 C3   C4 #11     C8     2    1   37    0     110.874    111.446     -0.572      0.007      0.985
 C3   C4 #11     H4     2    1    5    0     106.450    110.292     -3.842      0.210      0.632
 C5   C4 #11     C8     2    1   37    0     110.883    111.446     -0.563      0.007      0.985
 C5   C4 #11     H4     2    1    5    0     104.427    110.292     -5.865      0.496      0.632
 C8   C4 #11     H4    37    1    5    0     110.648    109.491      1.157      0.018      0.627
 C1   C5 #12     C4     2    2    1    0     120.999    122.141     -1.142      0.019      0.672
 C1   C5 #12     C6     2    2    4    1     123.009    121.053      1.956      0.075      0.902
 C4   C5 #12     C6     1    2    4    1     115.984    121.613     -5.629      0.611      0.846
 N2   C6 #13     C5    42    4    2    1     171.959    180.000     -8.041      0.671      0.474
 C2   C7 #14     H17    2    1    5    0     110.083    110.292     -0.209      0.001      0.632
 C2   C7 #14     H27    2    1    5    0     113.508    110.292      3.216      0.140      0.632
 C2   C7 #14     H37    2    1    5    0     110.011    110.292     -0.281      0.001      0.632
 H17  C7 #14     H27    5    1    5    0     107.320    108.836     -1.516      0.026      0.516
 H17  C7 #14     H37    5    1    5    0     108.235    108.836     -0.601      0.004      0.516
 H27  C7 #14     H37    5    1    5    0     107.504    108.836     -1.332      0.020      0.516
 C4   C8 #15     C9     1   37   37    0     118.424    120.419     -1.995      0.071      0.803
 C4   C8 #15     C13    1   37   37    0     124.743    120.419      4.324      0.319      0.803
 C9   C8 #15     C13   37   37   37    0     116.816    119.977     -3.161      0.150      0.669
 C8   C9 #16     C10   37   37   37    0     121.674    119.977      1.697      0.042      0.669
 C8   C9 #16     H9    37   37    5    0     119.983    120.571     -0.588      0.004      0.563
 C10  C9 #16     H9    37   37    5    0     118.336    120.571     -2.235      0.063      0.563
 C9   C10 #17    C11   37   37   37    0     120.280    119.977      0.303      0.001      0.669
 C9   C10 #17    H10   37   37    5    0     119.448    120.571     -1.123      0.016      0.563
 C11  C10 #17    H10   37   37    5    0     120.269    120.571     -0.302      0.001      0.563
 C10  C11 #18    C12   37   37   37    0     119.667    119.977     -0.310      0.001      0.669
 C10  C11 #18    H11   37   37    5    0     120.031    120.571     -0.540      0.004      0.563
 C12  C11 #18    H11   37   37    5    0     120.302    120.571     -0.269      0.001      0.563
 C11  C12 #19    C13   37   37   37    0     119.943    119.977     -0.034      0.000      0.669
 C11  C12 #19    H12   37   37    5    0     119.260    120.571     -1.311      0.021      0.563
 C13  C12 #19    H12   37   37    5    0     120.797    120.571      0.226      0.001      0.563
 N3   C13 #20    C8    45   37   37    0     122.185    112.337      9.848      2.206      1.114
 N3   C13 #20    C12   45   37   37    0     116.192    112.337      3.855      0.353      1.114
 C8   C13 #20    C12   37   37   37    0     121.617    119.977      1.640      0.039      0.669
 O1   C14 #21    C3     7    3    2    1     120.816    122.623     -1.807      0.068      0.936
 O1   C14 #21    C15    7    3    1    0     121.868    124.410     -2.542      0.135      0.938
 C3   C14 #21    C15    2    3    1    1     117.277    116.853      0.424      0.004      1.106
 C14  C15 #22    H115   3    1    5    0     109.369    108.385      0.984      0.014      0.650
 C14  C15 #22    H215   3    1    5    0     111.263    108.385      2.878      0.116      0.650
 C14  C15 #22    H315   3    1    5    0     109.091    108.385      0.706      0.007      0.650
 H115 C15 #22    H215   5    1    5    0     108.401    108.836     -0.435      0.002      0.516
 H115 C15 #22    H315   5    1    5    0     109.806    108.836      0.970      0.011      0.516
 H215 C15 #22    H315   5    1    5    0     108.895    108.836      0.059      0.000      0.516

     TOTAL ANGLE STRAIN ENERGY =    21.8061


 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 #5      C2     2   40    2    0     126.834      6.183      0.017      0.080      0.300
 C2   N1 #5      C1     2   40    2    0     126.834      6.183      0.007      0.032      0.300
 C1   N1 #5      H1     2   40   28    0     110.687     -0.366      0.017     -0.005      0.342
 H1   N1 #5      C1    28   40    2    0     110.687     -0.366     -0.001      0.000      0.156
 C2   N1 #5      H1     2   40   28    0     120.266      9.213      0.007      0.055      0.342
 H1   N1 #5      C2    28   40    2    0     120.266      9.213     -0.001     -0.003      0.156
 O2   N3 #7      O3    32   45   32    0     124.848     -3.188      0.006     -0.013      0.300
 O3   N3 #7      O2    32   45   32    0     124.848     -3.188      0.006     -0.014      0.300
 O2   N3 #7      C13   32   45   37    0     117.651     -0.206      0.006     -0.001      0.300
 C13  N3 #7      O2    37   45   32    0     117.651     -0.206      0.028     -0.004      0.300
 O3   N3 #7      C13   32   45   37    0     117.436     -0.421      0.006     -0.002      0.300
 C13  N3 #7      O3    37   45   32    0     117.436     -0.421      0.028     -0.009      0.300
 S1   C1 #8      N1    72    2   40    0     115.273    -20.044      0.053     -1.323      0.500
 N1   C1 #8      S1    40    2   72    0     115.273    -20.044      0.017     -0.260      0.300
 S1   C1 #8      C5    72    2    2    0     127.276     -6.993      0.053     -0.462      0.500
 C5   C1 #8      S1     2    2   72    0     127.276     -6.993      0.027     -0.144      0.300
 N1   C1 #8      C5    40    2    2    0     117.447     -9.383      0.017     -0.158      0.390
 C5   C1 #8      N1     2    2   40    0     117.447     -9.383      0.027     -0.186      0.289
 N1   C2 #9      C3    40    2    2    0     118.432     -8.398      0.007     -0.057      0.390
 C3   C2 #9      N1     2    2   40    0     118.432     -8.398      0.014     -0.086      0.289
 N1   C2 #9      C7    40    2    1    0     116.026     -2.489      0.007     -0.013      0.300
 C7   C2 #9      N1     1    2   40    0     116.026     -2.489      0.021     -0.040      0.300
 C3   C2 #9      C7     2    2    1    0     125.534      3.393      0.014      0.025      0.207
 C7   C2 #9      C3     1    2    2    0     125.534      3.393      0.021      0.037      0.203
 C2   C3 #10     C4     2    2    1    0     121.230     -0.911      0.014     -0.007      0.207
 C4   C3 #10     C2     1    2    2    0     121.230     -0.911      0.039     -0.018      0.203
 C2   C3 #10     C14    2    2    3    2     120.588      9.291      0.014      0.051      0.155
 C14  C3 #10     C2     3    2    2    2     120.588      9.291      0.013      0.035      0.112
 C4   C3 #10     C14    1    2    3    2     118.137      2.033      0.039      0.049      0.244
 C14  C3 #10     C4     3    2    1    2     118.137      2.033      0.013      0.020      0.292
 C3   C4 #11     C5     2    1    2    0     113.275      1.822      0.039      0.051      0.282
 C5   C4 #11     C3     2    1    2    0     113.275      1.822      0.056      0.072      0.282
 C3   C4 #11     C8     2    1   37    0     110.874     -0.572      0.039     -0.017      0.300
 C8   C4 #11     C3    37    1    2    0     110.874     -0.572      0.052     -0.022      0.300
 C3   C4 #11     H4     2    1    5    0     106.450     -3.842      0.039     -0.089      0.234
 H4   C4 #11     C3     5    1    2    0     106.450     -3.842      0.002     -0.002      0.088
 C5   C4 #11     C8     2    1   37    0     110.883     -0.563      0.056     -0.024      0.300
 C8   C4 #11     C5    37    1    2    0     110.883     -0.563      0.052     -0.022      0.300
 C5   C4 #11     H4     2    1    5    0     104.427     -5.865      0.056     -0.192      0.234
 H4   C4 #11     C5     5    1    2    0     104.427     -5.865      0.002     -0.003      0.088
 C8   C4 #11     H4    37    1    5    0     110.648      1.157      0.052      0.043      0.287
 H4   C4 #11     C8     5    1   37    0     110.648      1.157      0.002      0.000      0.074
 C1   C5 #12     C4     2    2    1    0     120.999     -1.142      0.027     -0.016      0.207
 C4   C5 #12     C1     1    2    2    0     120.999     -1.142      0.056     -0.032      0.203
 C1   C5 #12     C6     2    2    4    2     123.009      1.956      0.027      0.040      0.300
 C6   C5 #12     C1     4    2    2    2     123.009      1.956      0.016      0.024      0.300
 C4   C5 #12     C6     1    2    4    2     115.984     -5.629      0.056     -0.237      0.300
 C6   C5 #12     C4     4    2    1    2     115.984     -5.629      0.016     -0.069      0.300
 C2   C7 #14     H17    2    1    5    0     110.083     -0.209      0.021     -0.003      0.234
 H17  C7 #14     C2     5    1    2    0     110.083     -0.209      0.002      0.000      0.088
 C2   C7 #14     H27    2    1    5    0     113.508      3.216      0.021      0.040      0.234
 H27  C7 #14     C2     5    1    2    0     113.508      3.216      0.000      0.000      0.088
 C2   C7 #14     H37    2    1    5    0     110.011     -0.281      0.021     -0.004      0.234
 H37  C7 #14     C2     5    1    2    0     110.011     -0.281      0.002      0.000      0.088
 H17  C7 #14     H27    5    1    5    0     107.320     -1.516      0.002     -0.001      0.115
 H27  C7 #14     H17    5    1    5    0     107.320     -1.516      0.000      0.000      0.115
 H17  C7 #14     H37    5    1    5    0     108.235     -0.601      0.002      0.000      0.115
 H37  C7 #14     H17    5    1    5    0     108.235     -0.601      0.002      0.000      0.115
 H27  C7 #14     H37    5    1    5    0     107.504     -1.332      0.000      0.000      0.115
 H37  C7 #14     H27    5    1    5    0     107.504     -1.332      0.002     -0.001      0.115
 C4   C8 #15     C9     1   37   37    0     118.424     -1.995      0.052     -0.125      0.485
 C9   C8 #15     C4    37   37    1    0     118.424     -1.995      0.039     -0.061      0.311
 C4   C8 #15     C13    1   37   37    0     124.743      4.324      0.052      0.272      0.485
 C13  C8 #15     C4    37   37    1    0     124.743      4.324      0.035      0.119      0.311
 C9   C8 #15     C13   37   37   37    0     116.816     -3.161      0.039      0.127     -0.411
 C13  C8 #15     C9    37   37   37    0     116.816     -3.161      0.035      0.115     -0.411
 C8   C9 #16     C10   37   37   37    0     121.674      1.697      0.039     -0.068     -0.411
 C10  C9 #16     C8    37   37   37    0     121.674      1.697      0.024     -0.042     -0.411
 C8   C9 #16     H9    37   37    5    0     119.983     -0.588      0.039     -0.014      0.250
 H9   C9 #16     C8     5   37   37    0     119.983     -0.588      0.008     -0.003      0.279
 C10  C9 #16     H9    37   37    5    0     118.336     -2.235      0.024     -0.033      0.250
 H9   C9 #16     C10    5   37   37    0     118.336     -2.235      0.008     -0.013      0.279
 C9   C10 #17    C11   37   37   37    0     120.280      0.303      0.024     -0.007     -0.411
 C11  C10 #17    C9    37   37   37    0     120.280      0.303      0.017     -0.005     -0.411
 C9   C10 #17    H10   37   37    5    0     119.448     -1.123      0.024     -0.017      0.250
 H10  C10 #17    C9     5   37   37    0     119.448     -1.123      0.004     -0.003      0.279
 C11  C10 #17    H10   37   37    5    0     120.269     -0.302      0.017     -0.003      0.250
 H10  C10 #17    C11    5   37   37    0     120.269     -0.302      0.004     -0.001      0.279
 C10  C11 #18    C12   37   37   37    0     119.667     -0.310      0.017      0.005     -0.411
 C12  C11 #18    C10   37   37   37    0     119.667     -0.310      0.019      0.006     -0.411
 C10  C11 #18    H11   37   37    5    0     120.031     -0.540      0.017     -0.006      0.250
 H11  C11 #18    C10    5   37   37    0     120.031     -0.540      0.003     -0.001      0.279
 C12  C11 #18    H11   37   37    5    0     120.302     -0.269      0.019     -0.003      0.250
 H11  C11 #18    C12    5   37   37    0     120.302     -0.269      0.003      0.000      0.279
 C11  C12 #19    C13   37   37   37    0     119.943     -0.034      0.019      0.001     -0.411
 C13  C12 #19    C11   37   37   37    0     119.943     -0.034      0.033      0.001     -0.411
 C11  C12 #19    H12   37   37    5    0     119.260     -1.311      0.019     -0.015      0.250
 H12  C12 #19    C11    5   37   37    0     119.260     -1.311      0.004     -0.004      0.279
 C13  C12 #19    H12   37   37    5    0     120.797      0.226      0.033      0.005      0.250
 H12  C12 #19    C13    5   37   37    0     120.797      0.226      0.004      0.001      0.279
 N3   C13 #20    C8    45   37   37    0     122.185      9.848      0.028      0.207      0.300
 C8   C13 #20    N3    37   37   45    0     122.185      9.848      0.035      0.261      0.300
 N3   C13 #20    C12   45   37   37    0     116.192      3.855      0.028      0.081      0.300
 C12  C13 #20    N3    37   37   45    0     116.192      3.855      0.033      0.097      0.300
 C8   C13 #20    C12   37   37   37    0     121.617      1.640      0.035     -0.060     -0.411
 C12  C13 #20    C8    37   37   37    0     121.617      1.640      0.033     -0.056     -0.411
 O1   C14 #21    C3     7    3    2    1     120.816     -1.807      0.008     -0.028      0.794
 C3   C14 #21    O1     2    3    7    1     120.816     -1.807      0.013     -0.013      0.214
 O1   C14 #21    C15    7    3    1    0     121.868     -2.542      0.008     -0.042      0.856
 C15  C14 #21    O1     1    3    7    0     121.868     -2.542      0.013     -0.013      0.154
 C3   C14 #21    C15    2    3    1    2     117.277      0.424      0.013      0.006      0.409
 C15  C14 #21    C3     1    3    2    2     117.277      0.424      0.013      0.004      0.246
 C14  C15 #22    H115   3    1    5    0     109.369      0.984      0.013      0.005      0.157
 H115 C15 #22    C14    5    1    3    0     109.369      0.984      0.000      0.000      0.115
 C14  C15 #22    H215   3    1    5    0     111.263      2.878      0.013      0.015      0.157
 H215 C15 #22    C14    5    1    3    0     111.263      2.878      0.000      0.000      0.115
 C14  C15 #22    H315   3    1    5    0     109.091      0.706      0.013      0.004      0.157
 H315 C15 #22    C14    5    1    3    0     109.091      0.706      0.000      0.000      0.115
 H115 C15 #22    H215   5    1    5    0     108.401     -0.435      0.000      0.000      0.115
 H215 C15 #22    H115   5    1    5    0     108.401     -0.435      0.000      0.000      0.115
 H115 C15 #22    H315   5    1    5    0     109.806      0.970      0.000      0.000      0.115
 H315 C15 #22    H115   5    1    5    0     109.806      0.970      0.000      0.000      0.115
 H215 C15 #22    H315   5    1    5    0     108.895      0.059      0.000      0.000      0.115
 H315 C15 #22    H215   5    1    5    0     108.895      0.059      0.000      0.000      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =    -2.1924


 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   C2   H1 #23         2 40  2 28        15.935      -0.028     -0.005
 C1   N1   H1   C2 #9          2 40 28  2       -13.585      -0.020     -0.005
 C2   N1   H1   C1 #8          2 40 28  2        14.739      -0.024     -0.005
 O2   N3   O3   C13 #20       32 45 32 37         2.678       0.024      0.150
 O2   N3   C13  O3 #4         32 45 37 32        -2.481       0.020      0.150
 O3   N3   C13  O2 #3         32 45 37 32         2.476       0.020      0.150
 S1   C1   N1   C5 #12        72  2 40  2        -0.546       0.000      0.020
 S1   C1   C5   N1 #5         72  2  2 40         0.620       0.000      0.020
 N1   C1   C5   S1 #1         40  2  2 72        -0.556       0.000      0.020
 N1   C2   C3   C7 #14        40  2  2  1         0.900       0.000      0.020
 N1   C2   C7   C3 #10        40  2  1  2        -0.881       0.000      0.020
 C3   C2   C7   N1 #5          2  2  1 40         0.972       0.000      0.020
 C2   C3   C4   C14 #21        2  2  1  3         2.143       0.003      0.026
 C2   C3   C14  C4 #11         2  2  3  1        -2.129       0.003      0.026
 C4   C3   C14  C2 #9          1  2  3  2         2.078       0.002      0.026
 C1   C5   C4   C6 #13         2  2  1  4        -0.953       0.000      0.020
 C1   C5   C6   C4 #11         2  2  4  1         0.975       0.000      0.020
 C4   C5   C6   C1 #8          1  2  4  2        -0.909       0.000      0.020
 C4   C8   C9   C13 #20        1 37 37 37         1.243       0.001      0.040
 C4   C8   C13  C9 #16         1 37 37 37        -1.330       0.002      0.040
 C9   C8   C13  C4 #11        37 37 37  1         1.225       0.001      0.040
 C8   C9   C10  H9 #28        37 37 37  5        -0.788       0.000      0.015
 C8   C9   H9   C10 #17       37 37  5 37         0.774       0.000      0.015
 C10  C9   H9   C8 #15        37 37  5 37        -0.761       0.000      0.015
 C9   C10  C11  H10 #29       37 37 37  5        -0.495       0.000      0.015
 C9   C10  H10  C11 #18       37 37  5 37         0.491       0.000      0.015
 C11  C10  H10  C9 #16        37 37  5 37        -0.495       0.000      0.015
 C10  C11  C12  H11 #30       37 37 37  5        -0.127       0.000      0.015
 C10  C11  H11  C12 #19       37 37  5 37         0.128       0.000      0.015
 C12  C11  H11  C10 #17       37 37  5 37        -0.128       0.000      0.015
 C11  C12  C13  H12 #31       37 37 37  5         0.000       0.000      0.015
 C11  C12  H12  C13 #20       37 37  5 37         0.000       0.000      0.015
 C13  C12  H12  C11 #18       37 37  5 37         0.000       0.000      0.015
 N3   C13  C8   C12 #19       45 37 37 37        -0.780       0.000      0.035
 N3   C13  C12  C8 #15        45 37 37 37         0.735       0.000      0.035
 C8   C13  C12  N3 #7         37 37 37 45        -0.775       0.000      0.035
 O1   C14  C3   C15 #22        7  3  2  1         1.977       0.012      0.138
 O1   C14  C15  C3 #10         7  3  1  2        -1.999       0.012      0.138
 C3   C14  C15  O1 #2          2  3  1  7         1.910       0.011      0.138

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0438


 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 #8      N1 #5      C2       72   2  40   2     0     168.462     0.148   0.000   3.700   0.000
 S1   C1 #8      N1 #5      H1       72   2  40  28     0       5.528     0.034   0.000   3.700   0.000
 S1   C1 #8      C5 #12     C4       72   2   2   1     0     179.873     0.000   0.000  12.000   0.000
 S1   C1 #8      C5 #12     C6       72   2   2   4     0      -1.264     0.006   0.000  12.000   0.000
 O1   C14 #21    C3 #10     C2        7   3   2   2     1     -79.133     2.123   0.362   1.978   0.000
 O1   C14 #21    C3 #10     C4        7   3   2   1     1     103.281     1.506  -0.401   2.028  -0.318
 O1   C14 #21    C15 #22    H115      7   3   1   5     0     -46.863    -0.159   0.659  -1.407   0.308
 O1   C14 #21    C15 #22    H215      7   3   1   5     0    -166.589    -0.030   0.659  -1.407   0.308
 O1   C14 #21    C15 #22    H315      7   3   1   5     0      73.252    -0.830   0.659  -1.407   0.308
 O2   N3 #7      C13 #20    C8       32  45  37  37     0     -48.766     1.018   0.000   1.800   0.000
 O2   N3 #7      C13 #20    C12      32  45  37  37     0     130.366     1.045   0.000   1.800   0.000
 O3   N3 #7      C13 #20    C8       32  45  37  37     0     134.030     0.930   0.000   1.800   0.000
 O3   N3 #7      C13 #20    C12      32  45  37  37     0     -46.839     0.958   0.000   1.800   0.000
 N1   C1 #8      C5 #12     C4       40   2   2   1     0      -0.826     0.002   0.000  12.000   0.000
 N1   C1 #8      C5 #12     C6       40   2   2   4     0     178.037     0.014   0.000  12.000   0.000
 N1   C2 #9      C3 #10     C4       40   2   2   1     0       1.559     0.009   0.000  12.000   0.000
 N1   C2 #9      C3 #10     C14      40   2   2   3     0    -175.951     0.060   0.000  12.000   0.000
 N1   C2 #9      C7 #14     H17      40   2   1   5     0      57.719     0.000   0.000   0.000   0.000
 N1   C2 #9      C7 #14     H27      40   2   1   5     0     178.030     0.000   0.000   0.000   0.000
 N1   C2 #9      C7 #14     H37      40   2   1   5     0     -61.473     0.000   0.000   0.000   0.000
 N3   C13 #20    C8 #15     C4       45  37  37   1     0      -3.052     0.020   0.000   7.000   0.000
 N3   C13 #20    C8 #15     C9       45  37  37  37     0     178.438     0.005   0.000   7.000   0.000
 N3   C13 #20    C12 #19    C11      45  37  37  37     0    -178.709     0.004   0.000   7.000   0.000
 N3   C13 #20    C12 #19    H12      45  37  37   5     0       1.253     0.003   0.000   7.000   0.000
 C1   N1 #5      C2 #9      C3        2  40   2   2     0      10.636     0.126   0.000   3.700   0.000
 C1   N1 #5      C2 #9      C7        2  40   2   1     0    -168.363     0.151   0.000   3.700   0.000
 C1   C5 #12     C4 #11     C3        2   2   1   2     0      10.737    -0.755  -0.293   0.115  -0.508
 C1   C5 #12     C4 #11     C8        2   2   1  37     0    -114.661    -0.637   0.000   0.000  -0.650
 C1   C5 #12     C4 #11     H4        2   2   1   5     0     126.138    -0.686   0.501  -0.410  -0.535
 C2   N1 #5      C1 #8      C5        2  40   2   2     0     -10.923     0.133   0.000   3.700   0.000
 C2   C3 #10     C4 #11     C5        2   2   1   2     0     -11.145    -0.752  -0.293   0.115  -0.508
 C2   C3 #10     C4 #11     C8        2   2   1  37     0     114.258    -0.635   0.000   0.000  -0.650
 C2   C3 #10     C4 #11     H4        2   2   1   5     0    -125.337    -0.692   0.501  -0.410  -0.535
 C2   C3 #10     C14 #21    C15       2   2   3   1     1      98.643     1.030  -0.325   1.553  -0.487
 C3   C2 #9      N1 #5      H1        2   2  40  28     0     172.101     0.049   0.000   3.756  -0.530
 C3   C2 #9      C7 #14     H17       2   2   1   5     0    -121.199    -0.714   0.501  -0.410  -0.535
 C3   C2 #9      C7 #14     H27       2   2   1   5     0      -0.888    -0.034   0.501  -0.410  -0.535
 C3   C2 #9      C7 #14     H37       2   2   1   5     0     119.609    -0.718   0.501  -0.410  -0.535
 C3   C4 #11     C5 #12     C6        2   1   2   4     2    -168.203     0.000   0.000   0.000   0.000
 C3   C4 #11     C8 #15     C9        2   1  37  37     0     -66.866     0.006   0.000   0.000   0.200
 C3   C4 #11     C8 #15     C13       2   1  37  37     0     114.646     0.196   0.000   0.000   0.200
 C3   C14 #21    C15 #22    H115      2   3   1   5     2     135.386     0.097   0.000   0.000   0.115
 C3   C14 #21    C15 #22    H215      2   3   1   5     2      15.660     0.097   0.000   0.000   0.115
 C3   C14 #21    C15 #22    H315      2   3   1   5     2    -104.499     0.097   0.000   0.000   0.115
 C4   C3 #10     C2 #9      C7        1   2   2   1     0    -179.547     0.001  -0.403  12.000   0.000
 C4   C3 #10     C14 #21    C15       1   2   3   1     1     -78.943     1.956   0.136   1.798   0.630
 C4   C8 #15     C9 #16     C10       1  37  37  37     0    -178.185     0.007   0.000   7.000   0.000
 C4   C8 #15     C9 #16     H9        1  37  37   5     0       0.906     0.002   0.000   7.000   0.000
 C4   C8 #15     C13 #20    C12       1  37  37  37     0     177.864     0.010   0.000   7.000   0.000
 C5   C1 #8      N1 #5      H1        2   2  40  28     0    -173.857     0.029   0.000   3.756  -0.530
 C5   C4 #11     C3 #10     C14       2   1   2   3     2     166.425     0.000   0.000   0.000   0.000
 C5   C4 #11     C8 #15     C9        2   1  37  37     0      59.869     0.000   0.000   0.000   0.200
 C5   C4 #11     C8 #15     C13       2   1  37  37     0    -118.619     0.200   0.000   0.000   0.200
 C6   C5 #12     C4 #11     C8        4   2   1  37     2      66.399     0.000   0.000   0.000   0.000
 C6   C5 #12     C4 #11     H4        4   2   1   5     2     -52.801     0.000   0.000   0.000   0.000
 C7   C2 #9      N1 #5      H1        1   2  40  28     0      -6.897     0.053   0.000   3.700   0.000
 C7   C2 #9      C3 #10     C14       1   2   2   3     0       2.943     0.032   0.000  12.000   0.000
 C8   C4 #11     C3 #10     C14      37   1   2   3     2     -68.172     0.000   0.000   0.000   0.000
 C8   C9 #16     C10 #17    C11      37  37  37  37     0       0.022     0.000   0.000   7.000   0.000
 C8   C9 #16     C10 #17    H10      37  37  37   5     0     179.453     0.001   0.000   7.000   0.000
 C8   C13 #20    C12 #19    C11      37  37  37  37     0       0.428     0.000   0.000   7.000   0.000
 C8   C13 #20    C12 #19    H12      37  37  37   5     0    -179.611     0.000   0.000   7.000   0.000
 C9   C8 #15     C4 #11     H4       37  37   1   5     0     175.257     0.003   0.000  -0.420   0.391
 C9   C8 #15     C13 #20    C12      37  37  37  37     0      -0.646     0.001   0.000   7.000   0.000
 C9   C10 #17    C11 #18    C12      37  37  37  37     0      -0.263     0.000   0.000   7.000   0.000
 C9   C10 #17    C11 #18    H11      37  37  37   5     0     179.590     0.000   0.000   7.000   0.000
 C10  C9 #16     C8 #15     C13      37  37  37  37     0       0.423     0.000   0.000   7.000   0.000
 C10  C11 #18    C12 #19    C13      37  37  37  37     0       0.043     0.000   0.000   7.000   0.000
 C10  C11 #18    C12 #19    H12      37  37  37   5     0    -179.919     0.000   0.000   7.000   0.000
 C11  C10 #17    C9 #16     H9       37  37  37   5     0    -179.083     0.002   0.000   7.000   0.000
 C12  C11 #18    C10 #17    H10      37  37  37   5     0    -179.690     0.000   0.000   7.000   0.000
 C13  C8 #15     C4 #11     H4       37  37   1   5     0      -3.231     0.387   0.000  -0.420   0.391
 C13  C8 #15     C9 #16     H9       37  37  37   5     0     179.514     0.001   0.000   7.000   0.000
 C13  C12 #19    C11 #18    H11      37  37  37   5     0    -179.809     0.000   0.000   7.000   0.000
 C14  C3 #10     C4 #11     H4        3   2   1   5     2      52.232    -0.004   0.000   0.000  -0.108
 H9   C9 #16     C10 #17    H10       5  37  37   5     0       0.348     0.000   0.000   7.000   0.000
 H10  C10 #17    C11 #18    H11       5  37  37   5     0       0.163     0.000   0.000   7.000   0.000
 H11  C11 #18    C12 #19    H12       5  37  37   5     0       0.228     0.000   0.000   7.000   0.000

   TOTAL TORSION STRAIN ENERGY =     5.9040


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

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    -2.660    38.030    88.084   -50.054   -49.852     9.163

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 O2 #3      O1 #2       3.793   -0.067    0.033   -0.100   25.615  3.559  0.076 
 N2 #6      S1 #1       4.024   -0.069    0.339   -0.408   43.141  4.379  0.118 
 N3 #7      N2 #6       4.334   -0.057    0.022   -0.080  -38.274  3.962  0.072 
 C1 #8      N2 #6       3.570    0.017    0.329   -0.311   -1.916  4.055  0.068 
 C2 #9      S1 #1       3.989   -0.006    0.533   -0.539    2.237  4.478  0.127 
 C2 #9      O1 #2       3.134    0.359    0.876   -0.517    1.703  3.916  0.061 
 C3 #10     S1 #1       4.589   -0.124    0.093   -0.216    8.419  4.478  0.127 
 C3 #10     O2 #3       3.636   -0.038    0.185   -0.223    5.799  3.955  0.064 
 C3 #10     N3 #7       4.051   -0.069    0.085   -0.153   -9.092  4.115  0.069 
 C3 #10     C1 #8       2.859    3.161    4.765   -1.604   -0.530  4.193  0.068 
 C4 #11     S1 #1       4.206   -0.108    0.203   -0.311  -23.345  4.393  0.117 
 C4 #11     O1 #2       3.401   -0.027    0.223   -0.250  -17.272  3.747  0.067 
 C4 #11     O2 #3       3.018    0.454    1.064   -0.610  -23.633  3.795  0.069 
 C4 #11     O3 #4       4.078   -0.059    0.027   -0.086  -17.563  3.795  0.069 
 C4 #11     N1 #5       2.793    1.996    3.232   -1.236  -22.069  3.914  0.070 
 C4 #11     N2 #6       3.478    0.002    0.304   -0.302  -16.516  3.914  0.070 
 C4 #11     N3 #7       3.063    0.773    1.540   -0.767   30.467  3.984  0.070 
 C5 #12     O2 #3       4.311   -0.052    0.021   -0.073    2.899  3.955  0.064 
 C5 #12     N3 #7       4.159   -0.069    0.060   -0.129   -5.238  4.115  0.069 
 C5 #12     C2 #9       2.850    3.261    4.897   -1.635    0.240  4.193  0.068 
 C6 #13     S1 #1       3.208    3.312    5.438   -2.127  -35.743  4.463  0.126 
 C6 #13     N1 #5       3.693   -0.037    0.206   -0.243  -19.649  4.032  0.068 
 C6 #13     N3 #7       4.146   -0.069    0.059   -0.128   35.320  4.093  0.070 
 C6 #13     C2 #9       4.275   -0.066    0.050   -0.116   -1.443  4.174  0.068 
 C6 #13     C3 #10      3.844   -0.042    0.190   -0.232   -3.896  4.174  0.068 
 C7 #14     S1 #1       5.021   -0.077    0.020   -0.097   -8.598  4.393  0.117 
 C7 #14     O1 #2       3.346   -0.006    0.272   -0.278   -7.703  3.747  0.067 
 C7 #14     C1 #8       3.771   -0.044    0.176   -0.221    0.450  4.075  0.067 
 C7 #14     C4 #11      3.928   -0.068    0.070   -0.138    3.633  3.938  0.068 
 C7 #14     C5 #12      4.337   -0.059    0.030   -0.088   -0.766  4.075  0.067 
 C8 #15     S1 #1       5.102   -0.085    0.023   -0.108    8.786  4.478  0.127 
 C8 #15     O1 #2       3.509   -0.010    0.238   -0.249    7.631  3.916  0.061 
 C8 #15     O2 #3       2.942    1.118    1.992   -0.874    6.212  3.955  0.064 
 C8 #15     O3 #4       3.491    0.012    0.303   -0.290    5.249  3.955  0.064 
 C8 #15     N1 #5       3.832   -0.058    0.139   -0.196    7.365  4.055  0.068 
 C8 #15     N2 #6       3.805   -0.054    0.151   -0.206    6.886  4.055  0.068 
 C8 #15     C1 #8       3.548    0.121    0.523   -0.402   -0.497  4.193  0.068 
 C8 #15     C2 #9       3.523    0.146    0.567   -0.421    0.382  4.193  0.068 
 C8 #15     C6 #13      3.098    1.206    2.138   -0.932   -5.586  4.174  0.068 
 C9 #16     S1 #1       5.067   -0.087    0.025   -0.113    9.248  4.478  0.127 
 C9 #16     O1 #2       3.932   -0.061    0.058   -0.119    7.131  3.916  0.061 
 C9 #16     O2 #3       4.278   -0.054    0.023   -0.077    5.985  3.955  0.064 
 C9 #16     N1 #5       3.852   -0.060    0.130   -0.190    7.660  4.055  0.068 
 C9 #16     N2 #6       4.461   -0.053    0.020   -0.073    6.151  4.055  0.068 
 C9 #16     N3 #7       3.768   -0.037    0.209   -0.246   -8.874  4.115  0.069 
 C9 #16     C1 #8       3.697    0.015    0.323   -0.308   -0.665  4.193  0.068 
 C9 #16     C2 #9       3.725    0.002    0.295   -0.293    0.504  4.193  0.068 
 C9 #16     C3 #10      3.123    1.158    2.072   -0.914    1.458  4.193  0.068 
 C9 #16     C5 #12      3.070    1.433    2.452   -1.019    0.877  4.193  0.068 
 C9 #16     C6 #13      3.720   -0.003    0.284   -0.287   -6.502  4.174  0.068 
 C10 #17    N3 #7       4.240   -0.067    0.047   -0.114  -10.532  4.115  0.069 
 C10 #17    C3 #10      4.426   -0.061    0.034   -0.095    1.378  4.193  0.068 
 C10 #17    C4 #11      3.840   -0.055    0.141   -0.196   -4.032  4.075  0.067 
 C10 #17    C5 #12      4.366   -0.064    0.040   -0.104    0.826  4.193  0.068 
 C10 #17    C6 #13      4.771   -0.044    0.012   -0.056   -5.084  4.174  0.068 
 C11 #18    O3 #4       4.168   -0.059    0.033   -0.091    6.141  3.955  0.064 
 C11 #18    N3 #7       3.724   -0.025    0.241   -0.265   -8.978  4.115  0.069 
 C11 #18    C4 #11      4.377   -0.057    0.026   -0.083   -4.725  4.075  0.067 
 C11 #18    C8 #15      2.841    3.367    5.035   -1.669    1.854  4.193  0.068 
 C12 #19    O2 #3       3.412    0.060    0.397   -0.337    5.612  3.955  0.064 
 C12 #19    O3 #4       2.816    1.885    3.039   -1.155    6.778  3.955  0.064 
 C12 #19    C3 #10      4.793   -0.045    0.012   -0.056    1.273  4.193  0.068 
 C12 #19    C4 #11      3.898   -0.061    0.117   -0.178   -3.973  4.075  0.067 
 C12 #19    C5 #12      4.800   -0.044    0.012   -0.056    0.752  4.193  0.068 
 C12 #19    C9 #16      2.785    4.095    5.988   -1.893    1.977  4.193  0.068 
 C13 #20    O1 #2       4.041   -0.058    0.041   -0.099   -6.153  3.916  0.061 
 C13 #20    N2 #6       4.181   -0.065    0.046   -0.111   -5.816  4.055  0.068 
 C13 #20    C1 #8       4.831   -0.043    0.011   -0.054    0.452  4.193  0.068 
 C13 #20    C2 #9       4.785   -0.045    0.012   -0.057   -0.349  4.193  0.068 
 C13 #20    C3 #10      3.612    0.067    0.425   -0.358   -1.120  4.193  0.068 
 C13 #20    C5 #12      3.653    0.039    0.372   -0.333   -0.655  4.193  0.068 
 C13 #20    C6 #13      3.817   -0.035    0.207   -0.243    5.620  4.174  0.068 
 C13 #20    C10 #17     2.783    4.118    6.018   -1.900   -1.754  4.193  0.068 
 C14 #21    O2 #3       3.270    0.087    0.464   -0.377  -25.725  3.823  0.068 
 C14 #21    N1 #5       3.711   -0.058    0.147   -0.205  -19.651  3.938  0.070 
 C14 #21    N3 #7       4.006   -0.070    0.070   -0.140   36.724  4.006  0.070 
 C14 #21    C1 #8       4.332   -0.060    0.032   -0.093    1.874  4.095  0.067 
 C14 #21    C5 #12      3.910   -0.061    0.120   -0.181   -2.277  4.095  0.067 
 C14 #21    C7 #14      2.976    1.032    1.895   -0.863    5.626  3.961  0.068 
 C14 #21    C8 #15      3.168    0.678    1.385   -0.707   -5.493  4.095  0.067 
 C14 #21    C9 #16      3.890   -0.059    0.128   -0.187   -6.253  4.095  0.067 
 C14 #21    C13 #20     3.827   -0.051    0.157   -0.208    5.634  4.095  0.067 
 C15 #22    O2 #3       3.191    0.145    0.571   -0.426   -3.250  3.795  0.069 
 C15 #22    N3 #7       4.253   -0.061    0.030   -0.091    4.270  3.984  0.070 
 C15 #22    C2 #9       3.430    0.137    0.545   -0.408   -0.167  4.075  0.067 
 C15 #22    C4 #11      3.354    0.100    0.485   -0.385    1.874  3.938  0.068 
 C15 #22    C5 #12      4.599   -0.046    0.014   -0.060   -0.319  4.075  0.067 
 C15 #22    C7 #14      3.803   -0.065    0.106   -0.170    0.727  3.938  0.068 
 C15 #22    C8 #15      4.181   -0.065    0.048   -0.112   -0.687  4.075  0.067 
 C15 #22    C13 #20     4.570   -0.048    0.015   -0.063    0.583  4.075  0.067 
 H1 #23     S1 #1       2.577    0.006    0.132   -0.126  -36.031  2.924  0.028 
 H1 #23     C3 #10      3.263   -0.029    0.053   -0.082   -3.723  3.403  0.031 
 H1 #23     C5 #12      3.207   -0.026    0.066   -0.092   -2.239  3.403  0.031 
 H1 #23     C7 #14      2.596    0.230    0.529   -0.299    5.203  3.276  0.033 
 H4 #24     O2 #3       2.358    1.215    1.904   -0.689    0.000  3.368  0.034 
 H4 #24     O3 #4       3.551   -0.031    0.017   -0.049    0.000  3.368  0.034 
 H4 #24     N1 #5       3.569   -0.030    0.029   -0.059    0.000  3.563  0.030 
 H4 #24     N2 #6       3.405   -0.027    0.053   -0.080    0.000  3.563  0.030 
 H4 #24     N3 #7       2.616    0.794    1.286   -0.492    0.000  3.667  0.028 
 H4 #24     C1 #8       3.202    0.047    0.195   -0.148    0.000  3.793  0.025 
 H4 #24     C2 #9       3.199    0.048    0.197   -0.149    0.000  3.793  0.025 
 H4 #24     C6 #13      2.659    0.798    1.270   -0.472    0.000  3.763  0.025 
 H4 #24     C9 #16      3.446   -0.010    0.082   -0.092    0.000  3.793  0.025 
 H4 #24     C13 #20     2.731    0.634    1.045   -0.411    0.000  3.793  0.025 
 H4 #24     C14 #21     2.744    0.390    0.727   -0.338    0.000  3.633  0.027 
 H4 #24     C15 #22     3.014    0.066    0.244   -0.178    0.000  3.599  0.028 
 H17 #25    N1 #5       2.720    0.364    0.706   -0.342    0.000  3.563  0.030 
 H17 #25    C1 #8       3.996   -0.022    0.013   -0.035    0.000  3.793  0.025 
 H17 #25    C3 #10      3.243    0.032    0.168   -0.136    0.000  3.793  0.025 
 H17 #25    C14 #21     3.718   -0.027    0.020   -0.047    0.000  3.633  0.027 
 H17 #25    H1 #23      2.576   -0.013    0.058   -0.072    0.000  2.792  0.021 
 H27 #26    O1 #2       2.740    0.090    0.323   -0.233    0.000  3.280  0.036 
 H27 #26    N1 #5       3.389   -0.026    0.056   -0.082    0.000  3.563  0.030 
 H27 #26    C3 #10      2.724    0.652    1.070   -0.418    0.000  3.793  0.025 
 H27 #26    C14 #21     2.571    0.862    1.374   -0.512    0.000  3.633  0.027 
 H27 #26    C15 #22     3.285   -0.014    0.088   -0.102    0.000  3.599  0.028 
 H37 #27    N1 #5       2.745    0.320    0.642   -0.322    0.000  3.563  0.030 
 H37 #27    C3 #10      3.234    0.035    0.174   -0.139    0.000  3.793  0.025 
 H37 #27    C14 #21     3.732   -0.027    0.019   -0.046    0.000  3.633  0.027 
 H37 #27    H1 #23      2.692   -0.020    0.034   -0.054    0.000  2.792  0.021 
 H9 #28     S1 #1       4.384   -0.035    0.020   -0.055  -10.672  4.182  0.037 
 H9 #28     N1 #5       3.117    0.013    0.155   -0.142   -9.437  3.563  0.030 
 H9 #28     C1 #8       3.122    0.085    0.260   -0.174    0.785  3.793  0.025 
 H9 #28     C2 #9       3.195    0.050    0.199   -0.150   -0.586  3.793  0.025 
 H9 #28     C3 #10      3.005    0.172    0.395   -0.223   -2.019  3.793  0.025 
 H9 #28     C4 #11      2.721    0.392    0.736   -0.343    5.661  3.599  0.028 
 H9 #28     C5 #12      2.910    0.281    0.554   -0.274   -1.232  3.793  0.025 
 H9 #28     C6 #13      3.794   -0.025    0.023   -0.048    6.377  3.763  0.025 
 H9 #28     C11 #18     3.395   -0.004    0.098   -0.101   -1.626  3.793  0.025 
 H9 #28     C12 #19     3.877   -0.024    0.019   -0.043   -1.903  3.793  0.025 
 H9 #28     C13 #20     3.404   -0.005    0.095   -0.099    1.439  3.793  0.025 
 H10 #29    C8 #15      3.431   -0.009    0.086   -0.094   -1.540  3.793  0.025 
 H10 #29    C12 #19     3.395   -0.004    0.098   -0.101   -1.626  3.793  0.025 
 H10 #29    C13 #20     3.871   -0.024    0.019   -0.043    1.690  3.793  0.025 
 H10 #29    H9 #28      2.451    0.071    0.221   -0.150    2.241  2.970  0.022 
 H11 #30    C8 #15      3.928   -0.023    0.016   -0.039   -1.797  3.793  0.025 
 H11 #30    C9 #16      3.403   -0.005    0.095   -0.100   -1.623  3.793  0.025 
 H11 #30    C13 #20     3.412   -0.006    0.092   -0.098    1.435  3.793  0.025 
 H11 #30    H10 #29     2.483    0.053    0.191   -0.138    2.212  2.970  0.022 
 H12 #31    O2 #3       3.649   -0.029    0.012   -0.041   -7.003  3.368  0.034 
 H12 #31    O3 #4       2.621    0.318    0.668   -0.350   -9.696  3.368  0.034 
 H12 #31    N3 #7       2.635    0.731    1.201   -0.469   12.619  3.667  0.028 
 H12 #31    C8 #15      3.444   -0.010    0.082   -0.092   -1.534  3.793  0.025 
 H12 #31    C9 #16      3.873   -0.024    0.019   -0.043   -1.905  3.793  0.025 
 H12 #31    C10 #17     3.389   -0.003    0.100   -0.102   -1.630  3.793  0.025 
 H12 #31    H11 #30     2.473    0.058    0.200   -0.142    2.221  2.970  0.022 
 H115 #32   O1 #2       2.649    0.182    0.471   -0.290    0.000  3.280  0.036 
 H115 #32   O2 #3       2.793    0.102    0.335   -0.233    0.000  3.368  0.034 
 H115 #32   N3 #7       3.962   -0.023    0.010   -0.033    0.000  3.667  0.028 
 H115 #32   C3 #10      3.349    0.004    0.115   -0.111    0.000  3.793  0.025 
 H215 #33   O1 #2       3.272   -0.036    0.037   -0.073    0.000  3.280  0.036 
 H215 #33   O2 #3       3.073   -0.017    0.108   -0.125    0.000  3.368  0.034 
 H215 #33   C2 #9       3.474   -0.013    0.074   -0.087    0.000  3.793  0.025 
 H215 #33   C3 #10      2.617    1.013    1.552   -0.539    0.000  3.793  0.025 
 H215 #33   C4 #11      3.076    0.037    0.192   -0.156    0.000  3.599  0.028 
 H215 #33   H4 #24      2.485    0.052    0.189   -0.138    0.000  2.970  0.022 
 H315 #34   O1 #2       2.801    0.049    0.250   -0.202    0.000  3.280  0.036 
 H315 #34   C2 #9       3.677   -0.024    0.036   -0.060    0.000  3.793  0.025 
 H315 #34   C3 #10      3.153    0.068    0.232   -0.163    0.000  3.793  0.025 
 H315 #34   C7 #14      3.626   -0.028    0.026   -0.053    0.000  3.599  0.028 
 H315 #34   H27 #26     2.941   -0.022    0.024   -0.046    0.000  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


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

 New Subject Molecule:
                                                                       9832115521

 
 
 New Structure Name/Conformational Index: DAKCEX

 RING  1 HAS   3 SUBRINGS
      PI PAIR ON SP2-N           4
 SUBRING  1 has  6 PI electrons
      PI PAIR ON SP2-N           4
 SUBRING  2 has  4 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>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 N1 #1        66    N2 #2        66    N3 #3        65    N4 #4        39
 N5 #5         9    C6 #6         3    C7 #7        37    C8 #8        37
 C9 #9        63    C10 #10      37    C11 #11      37    C12 #12      37
 C13 #13      37    N14 #14       9    N15 #15      53    N16 #16      47
 H1 #17        5    H2 #18        5    H3 #19        5    H4 #20        5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 N1 #1       N5B    N2 #2       N5B    N3 #3       N5A    N4 #4       NPYL
 N5 #5       N=C    C6 #6       C=N    C7 #7       CB     C8 #8       CB  
 C9 #9       C5A    C10 #10     CB     C11 #11     CB     C12 #12     CB  
 C13 #13     CB     N14 #14     N=N    N15 #15     =N=    N16 #16     NAZT
 H1 #17      HC     H2 #18      HC     H3 #19      HC     H4 #20      HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 N1 #1     -0.338    N2 #2      0.000    N3 #3     -0.418    N4 #4      0.772
 N5 #5     -0.652    C6 #6      0.575    C7 #7      0.086    C8 #8      0.053
 C9 #9      0.134    C10 #10   -0.150    C11 #11   -0.150    C12 #12   -0.150
 C13 #13   -0.150    N14 #14   -0.529    N15 #15    0.688    N16 #16   -0.370
 H1 #17     0.150    H2 #18     0.150    H3 #19     0.150    H4 #20     0.150
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 N1 #1      0.000    N2 #2      0.000    N3 #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    C10 #10    0.000    C11 #11    0.000    C12 #12    0.000
 C13 #13    0.000    N14 #14    0.000    N15 #15    0.000    N16 #16    0.000
 H1 #17     0.000    H2 #18     0.000    H3 #19     0.000    H4 #20     0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)      6.83065
 
 Bond Stretching          2.40094
 Angle Bending            5.29513
 Out-of-Plane Bending     0.00000
 Stretch-Bend             0.61524
 Bond Torsion
     Rotatable Bonds      0.00000
     Ring Bonds           0.00000
     Total Torsion        0.00000
 Nonbonded
     vdW Repulsion       52.41234
     vdW Attraction     -24.14706
     Net vdW             28.26528
 Electrostatic          -29.74593
 
     RMS gradient =  2.41E-02 Kcal/A
 OPTIMOL>  # anal
 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      N2 #2         66   66     0      1.378    1.368    0.010     0.029     3.874
 N1 #1      C9 #9         66   63     0      1.314    1.313    0.001     0.000     8.326
 N2 #2      N3 #3         66   65     0      1.329    1.323    0.006     0.020     7.243
 N3 #3      N4 #4         65   39     0      1.339    1.339    0.000     0.000     5.513
 N4 #4      N5 #5         39    9     1      1.354    1.337    0.017     0.092     4.685
 N4 #4      C9 #9         39   63     0      1.373    1.364    0.009     0.033     6.301
 N5 #5      C6 #6          9    3     0      1.302    1.290    0.012     0.098    10.077
 C6 #6      C7 #7          3   37     1      1.507    1.457    0.050     0.733     4.488
 C6 #6      N14 #14        3    9     1      1.373    1.364    0.009     0.036     6.273
 C7 #7      C8 #8         37   37     0      1.404    1.374    0.030     0.331     5.573
 C7 #7      C10 #10       37   37     0      1.398    1.374    0.024     0.225     5.573
 C8 #8      C9 #9         37   63     1      1.439    1.436    0.003     0.003     5.178
 C8 #8      C13 #13       37   37     0      1.395    1.374    0.021     0.176     5.573
 C10 #10    C11 #11       37   37     0      1.397    1.374    0.023     0.205     5.573
 C10 #10    H4 #20        37    5     0      1.087    1.084    0.003     0.004     5.306
 C11 #11    C12 #12       37   37     0      1.397    1.374    0.023     0.207     5.573
 C11 #11    H3 #19        37    5     0      1.088    1.084    0.004     0.007     5.306
 C12 #12    C13 #13       37   37     0      1.396    1.374    0.022     0.181     5.573
 C12 #12    H2 #18        37    5     0      1.088    1.084    0.004     0.007     5.306
 C13 #13    H1 #17        37    5     0      1.089    1.084    0.005     0.008     5.306
 N14 #14    N15 #15        9   53     0      1.244    1.242    0.002     0.003     7.291
 N15 #15    N16 #16       53   47     0      1.140    1.140    0.000     0.000    12.192

      TOTAL BOND STRAIN ENERGY =     2.4009


 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
 -------------------------------------------------------------------------------------------------
 N2   N1 #1      C9    66   66   63    0     105.296    106.735     -1.439      0.064      1.406
 N1   N2 #2      N3    66   66   65    0     111.335    111.306      0.029      0.000      1.932
 N2   N3 #3      N4    66   65   39    0     105.380    106.360     -0.980      0.034      1.589
 N3   N4 #4      N5    65   39    9    1     122.950    122.487      0.463      0.005      1.170
 N3   N4 #4      C9    65   39   63    0     109.093    112.087     -2.994      0.258      1.284
 N5   N4 #4      C9     9   39   63    1     127.957    127.725      0.232      0.001      0.981
 N4   N5 #5      C6    39    9    3    1     114.558    108.538      6.020      1.062      1.396
 N5   C6 #6      C7     9    3   37    1     124.849    119.569      5.280      0.587      0.997
 N5   C6 #6      N14    9    3    9    1     120.276    120.094      0.182      0.001      1.119
 C7   C6 #6      N14   37    3    9    2     114.875    114.740      0.135      0.000      1.060
 C6   C7 #7      C8     3   37   37    1     117.408    114.475      2.933      0.147      0.798
 C6   C7 #7      C10    3   37   37    1     122.664    114.475      8.189      1.106      0.798
 C8   C7 #7      C10   37   37   37    0     119.928    119.977     -0.049      0.000      0.669
 C7   C8 #8      C9    37   37   63    1     116.551    120.190     -3.639      0.266      0.894
 C7   C8 #8      C13   37   37   37    0     120.381    119.977      0.404      0.002      0.669
 C9   C8 #8      C13   63   37   37    1     123.068    120.190      2.878      0.159      0.894
 N1   C9 #9      N4    66   63   39    0     108.895    110.865     -1.970      0.087      1.012
 N1   C9 #9      C8    66   63   37    1     132.427    128.130      4.297      0.342      0.871
 N4   C9 #9      C8    39   63   37    1     118.678    123.481     -4.803      0.488      0.934
 C7   C10 #10    C11   37   37   37    0     119.554    119.977     -0.423      0.003      0.669
 C7   C10 #10    H4    37   37    5    0     121.247    120.571      0.676      0.006      0.563
 C11  C10 #10    H4    37   37    5    0     119.199    120.571     -1.372      0.023      0.563
 C10  C11 #11    C12   37   37   37    0     120.344    119.977      0.367      0.002      0.669
 C10  C11 #11    H3    37   37    5    0     119.899    120.571     -0.672      0.006      0.563
 C12  C11 #11    H3    37   37    5    0     119.757    120.571     -0.814      0.008      0.563
 C11  C12 #12    C13   37   37   37    0     120.284    119.977      0.307      0.001      0.669
 C11  C12 #12    H2    37   37    5    0     119.884    120.571     -0.687      0.006      0.563
 C13  C12 #12    H2    37   37    5    0     119.833    120.571     -0.738      0.007      0.563
 C8   C13 #13    C12   37   37   37    0     119.509    119.977     -0.468      0.003      0.669
 C8   C13 #13    H1    37   37    5    0     120.620    120.571      0.049      0.000      0.563
 C12  C13 #13    H1    37   37    5    0     119.870    120.571     -0.701      0.006      0.563
 C6   N14 #14    N15    3    9   53    1     114.888    110.578      4.310      0.534      1.351
 N14  N15 #15    N16    9   53   47    0     177.640    180.000     -2.360      0.079      0.649

     TOTAL ANGLE STRAIN ENERGY =     5.2951


 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
 -------------------------------------------------------------------------------------------------
 N2   N1 #1      C9    66   66   63    0     105.296     -1.439      0.010     -0.003      0.077
 C9   N1 #1      N2    63   66   66    0     105.296     -1.439      0.001      0.000      0.234
 N1   N2 #2      N3    66   66   65    0     111.335      0.029      0.010      0.000      0.101
 N3   N2 #2      N1    65   66   66    0     111.335      0.029      0.006      0.000      0.199
 N2   N3 #3      N4    66   65   39    0     105.380     -0.980      0.006     -0.004      0.258
 N4   N3 #3      N2    39   65   66    0     105.380     -0.980      0.000      0.000      0.397
 N3   N4 #4      N5    65   39    9    1     122.950      0.463      0.000      0.000      0.300
 N5   N4 #4      N3     9   39   65    1     122.950      0.463      0.017      0.006      0.300
 N3   N4 #4      C9    65   39   63    0     109.093     -2.994      0.000      0.002      0.506
 C9   N4 #4      N3    63   39   65    0     109.093     -2.994      0.009     -0.048      0.741
 N5   N4 #4      C9     9   39   63    1     127.957      0.232      0.017      0.003      0.300
 C9   N4 #4      N5    63   39    9    1     127.957      0.232      0.009      0.002      0.300
 N4   N5 #5      C6    39    9    3    2     114.558      6.020      0.017      0.076      0.300
 C6   N5 #5      N4     3    9   39    2     114.558      6.020      0.012      0.053      0.300
 N5   C6 #6      C7     9    3   37    2     124.849      5.280      0.012      0.047      0.300
 C7   C6 #6      N5    37    3    9    2     124.849      5.280      0.050      0.199      0.300
 N5   C6 #6      N14    9    3    9    1     120.276      0.182      0.012      0.002      0.300
 N14  C6 #6      N5     9    3    9    1     120.276      0.182      0.009      0.001      0.300
 C7   C6 #6      N14   37    3    9    3     114.875      0.135      0.050      0.005      0.300
 N14  C6 #6      C7     9    3   37    3     114.875      0.135      0.009      0.001      0.300
 C6   C7 #7      C8     3   37   37    1     117.408      2.933      0.050      0.066      0.179
 C8   C7 #7      C6    37   37    3    1     117.408      2.933      0.030      0.047      0.217
 C6   C7 #7      C10    3   37   37    1     122.664      8.189      0.050      0.184      0.179
 C10  C7 #7      C6    37   37    3    1     122.664      8.189      0.024      0.108      0.217
 C8   C7 #7      C10   37   37   37    0     119.928     -0.049      0.030      0.002     -0.411
 C10  C7 #7      C8    37   37   37    0     119.928     -0.049      0.024      0.001     -0.411
 C7   C8 #8      C9    37   37   63    2     116.551     -3.639      0.030     -0.081      0.300
 C9   C8 #8      C7    63   37   37    2     116.551     -3.639      0.003     -0.008      0.300
 C7   C8 #8      C13   37   37   37    0     120.381      0.404      0.030     -0.012     -0.411
 C13  C8 #8      C7    37   37   37    0     120.381      0.404      0.021     -0.009     -0.411
 C9   C8 #8      C13   63   37   37    2     123.068      2.878      0.003      0.006      0.300
 C13  C8 #8      C9    37   37   63    2     123.068      2.878      0.021      0.046      0.300
 N1   C9 #9      N4    66   63   39    0     108.895     -1.970      0.001     -0.001      0.525
 N4   C9 #9      N1    39   63   66    0     108.895     -1.970      0.009     -0.019      0.436
 N1   C9 #9      C8    66   63   37    1     132.427      4.297      0.001      0.002      0.300
 C8   C9 #9      N1    37   63   66    1     132.427      4.297      0.003      0.010      0.300
 N4   C9 #9      C8    39   63   37    1     118.678     -4.803      0.009     -0.031      0.300
 C8   C9 #9      N4    37   63   39    1     118.678     -4.803      0.003     -0.011      0.300
 C7   C10 #10    C11   37   37   37    0     119.554     -0.423      0.024      0.011     -0.411
 C11  C10 #10    C7    37   37   37    0     119.554     -0.423      0.023      0.010     -0.411
 C7   C10 #10    H4    37   37    5    0     121.247      0.676      0.024      0.010      0.250
 H4   C10 #10    C7     5   37   37    0     121.247      0.676      0.003      0.002      0.279
 C11  C10 #10    H4    37   37    5    0     119.199     -1.372      0.023     -0.020      0.250
 H4   C10 #10    C11    5   37   37    0     119.199     -1.372      0.003     -0.003      0.279
 C10  C11 #11    C12   37   37   37    0     120.344      0.367      0.023     -0.009     -0.411
 C12  C11 #11    C10   37   37   37    0     120.344      0.367      0.023     -0.009     -0.411
 C10  C11 #11    H3    37   37    5    0     119.899     -0.672      0.023     -0.010      0.250
 H3   C11 #11    C10    5   37   37    0     119.899     -0.672      0.004     -0.002      0.279
 C12  C11 #11    H3    37   37    5    0     119.757     -0.814      0.023     -0.012      0.250
 H3   C11 #11    C12    5   37   37    0     119.757     -0.814      0.004     -0.003      0.279
 C11  C12 #12    C13   37   37   37    0     120.284      0.307      0.023     -0.007     -0.411
 C13  C12 #12    C11   37   37   37    0     120.284      0.307      0.022     -0.007     -0.411
 C11  C12 #12    H2    37   37    5    0     119.884     -0.687      0.023     -0.010      0.250
 H2   C12 #12    C11    5   37   37    0     119.884     -0.687      0.004     -0.002      0.279
 C13  C12 #12    H2    37   37    5    0     119.833     -0.738      0.022     -0.010      0.250
 H2   C12 #12    C13    5   37   37    0     119.833     -0.738      0.004     -0.002      0.279
 C8   C13 #13    C12   37   37   37    0     119.509     -0.468      0.021      0.010     -0.411
 C12  C13 #13    C8    37   37   37    0     119.509     -0.468      0.022      0.010     -0.411
 C8   C13 #13    H1    37   37    5    0     120.620      0.049      0.021      0.001      0.250
 H1   C13 #13    C8     5   37   37    0     120.620      0.049      0.005      0.000      0.279
 C12  C13 #13    H1    37   37    5    0     119.870     -0.701      0.022     -0.010      0.250
 H1   C13 #13    C12    5   37   37    0     119.870     -0.701      0.005     -0.002      0.279
 C6   N14 #14    N15    3    9   53    1     114.888      4.310      0.009      0.029      0.300
 N15  N14 #14    C6    53    9    3    1     114.888      4.310      0.002      0.007      0.300

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.6152


 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
 --------------------------------------------------------------------------------
 N3   N4   N5   C9 #9         65 39  9 63         0.000       0.000      0.020
 N3   N4   C9   N5 #5         65 39 63  9         0.000       0.000      0.020
 N5   N4   C9   N3 #3          9 39 63 65         0.000       0.000      0.020
 N5   C6   C7   N14 #14        9  3 37  9         0.000       0.000      0.130
 N5   C6   N14  C7 #7          9  3  9 37         0.000       0.000      0.130
 C7   C6   N14  N5 #5         37  3  9  9         0.000       0.000      0.130
 C6   C7   C8   C10 #10        3 37 37 37         0.000       0.000      0.027
 C6   C7   C10  C8 #8          3 37 37 37         0.000       0.000      0.027
 C8   C7   C10  C6 #6         37 37 37  3         0.000       0.000      0.027
 C7   C8   C9   C13 #13       37 37 63 37         0.000       0.000      0.035
 C7   C8   C13  C9 #9         37 37 37 63         0.000       0.000      0.035
 C9   C8   C13  C7 #7         63 37 37 37         0.000       0.000      0.035
 N1   C9   N4   C8 #8         66 63 39 37         0.000       0.000      0.050
 N1   C9   C8   N4 #4         66 63 37 39         0.000       0.000      0.050
 N4   C9   C8   N1 #1         39 63 37 66         0.000       0.000      0.050
 C7   C10  C11  H4 #20        37 37 37  5         0.000       0.000      0.015
 C7   C10  H4   C11 #11       37 37  5 37         0.000       0.000      0.015
 C11  C10  H4   C7 #7         37 37  5 37         0.000       0.000      0.015
 C10  C11  C12  H3 #19        37 37 37  5         0.000       0.000      0.015
 C10  C11  H3   C12 #12       37 37  5 37         0.000       0.000      0.015
 C12  C11  H3   C10 #10       37 37  5 37         0.000       0.000      0.015
 C11  C12  C13  H2 #18        37 37 37  5         0.000       0.000      0.015
 C11  C12  H2   C13 #13       37 37  5 37         0.000       0.000      0.015
 C13  C12  H2   C11 #11       37 37  5 37         0.000       0.000      0.015
 C8   C13  C12  H1 #17        37 37 37  5         0.000       0.000      0.015
 C8   C13  H1   C12 #12       37 37  5 37         0.000       0.000      0.015
 C12  C13  H1   C8 #8         37 37  5 37         0.000       0.000      0.015

     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
 ------------------------------------------------------------------------------------------------------
 N1   N2 #2      N3 #3      N4       66  66  65  39     0       0.001     0.000   0.000   7.000   0.000
 N1   C9 #9      N4 #4      N3       66  63  39  65     0      -0.002     0.000   0.000   4.000   0.000
 N1   C9 #9      N4 #4      N5       66  63  39   9     0    -180.000     0.000   0.000   4.000   0.000
 N1   C9 #9      C8 #8      C7       66  63  37  37     1     179.999     0.000   0.000   1.800   0.000
 N1   C9 #9      C8 #8      C13      66  63  37  37     1      -0.005     0.000   0.000   1.800   0.000
 N2   N1 #1      C9 #9      N4       66  66  63  39     0       0.002     0.000   0.000   7.000   0.000
 N2   N1 #1      C9 #9      C8       66  66  63  37     0    -179.995     0.000   0.000   7.000   0.000
 N2   N3 #3      N4 #4      N5       66  65  39   9     0     179.999     0.000   0.000   4.000   0.000
 N2   N3 #3      N4 #4      C9       66  65  39  63     0       0.001     0.000   0.000   4.000   0.000
 N3   N2 #2      N1 #1      C9       65  66  66  63     0      -0.002     0.000   0.000   7.000   0.000
 N3   N4 #4      N5 #5      C6       65  39   9   3     1    -179.997     0.000   0.000   6.000   0.000
 N3   N4 #4      C9 #9      C8       65  39  63  37     0     179.996     0.000   0.000   4.000   0.000
 N4   N5 #5      C6 #6      C7       39   9   3  37     0       0.000     0.000   0.000  16.000   0.000
 N4   N5 #5      C6 #6      N14      39   9   3   9     0     180.000     0.000   0.000  16.000   0.000
 N4   C9 #9      C8 #8      C7       39  63  37  37     1       0.002     0.000   0.000   1.800   0.000
 N4   C9 #9      C8 #8      C13      39  63  37  37     1     179.997     0.000   0.000   1.800   0.000
 N5   N4 #4      C9 #9      C8        9  39  63  37     0      -0.002     0.000   0.000   4.000   0.000
 N5   C6 #6      C7 #7      C8        9   3  37  37     1       0.000     0.000   0.000   2.500   0.000
 N5   C6 #6      C7 #7      C10       9   3  37  37     1    -179.998     0.000   0.000   2.500   0.000
 N5   C6 #6      N14 #14    N15       9   3   9  53     1       0.001     0.000   0.000   1.800   0.000
 C6   N5 #5      N4 #4      C9        3   9  39  63     1       0.000     0.000   0.000   6.000   0.000
 C6   C7 #7      C8 #8      C9        3  37  37  63     0      -0.001     0.000   0.000   7.000   0.000
 C6   C7 #7      C8 #8      C13       3  37  37  37     0    -179.997     0.000   0.000   7.000   0.000
 C6   C7 #7      C10 #10    C11       3  37  37  37     0     179.999     0.000   0.000   7.000   0.000
 C6   C7 #7      C10 #10    H4        3  37  37   5     0      -0.002     0.000   0.000   7.000   0.000
 C7   C6 #6      N14 #14    N15      37   3   9  53     1    -179.999     0.000   0.000   1.800   0.000
 C7   C8 #8      C13 #13    C12      37  37  37  37     0      -0.003     0.000   0.000   7.000   0.000
 C7   C8 #8      C13 #13    H1       37  37  37   5     0    -179.999     0.000   0.000   7.000   0.000
 C7   C10 #10    C11 #11    C12      37  37  37  37     0      -0.002     0.000   0.000   7.000   0.000
 C7   C10 #10    C11 #11    H3       37  37  37   5     0    -179.998     0.000   0.000   7.000   0.000
 C8   C7 #7      C6 #6      N14      37  37   3   9     1    -180.000     0.000   0.000   2.500   0.000
 C8   C7 #7      C10 #10    C11      37  37  37  37     0       0.001     0.000   0.000   7.000   0.000
 C8   C7 #7      C10 #10    H4       37  37  37   5     0     179.999     0.000   0.000   7.000   0.000
 C8   C13 #13    C12 #12    C11      37  37  37  37     0       0.002     0.000   0.000   7.000   0.000
 C8   C13 #13    C12 #12    H2       37  37  37   5     0    -180.000     0.000   0.000   7.000   0.000
 C9   C8 #8      C7 #7      C10      63  37  37  37     0     179.997     0.000   0.000   7.000   0.000
 C9   C8 #8      C13 #13    C12      63  37  37  37     0    -179.999     0.000   0.000   7.000   0.000
 C9   C8 #8      C13 #13    H1       63  37  37   5     0       0.005     0.000   0.000   7.000   0.000
 C10  C7 #7      C6 #6      N14      37  37   3   9     1       0.002     0.000   0.000   2.500   0.000
 C10  C7 #7      C8 #8      C13      37  37  37  37     0       0.002     0.000   0.000   7.000   0.000
 C10  C11 #11    C12 #12    C13      37  37  37  37     0       0.000     0.000   0.000   7.000   0.000
 C10  C11 #11    C12 #12    H2       37  37  37   5     0    -179.998     0.000   0.000   7.000   0.000
 C11  C12 #12    C13 #13    H1       37  37  37   5     0     179.998     0.000   0.000   7.000   0.000
 C12  C11 #11    C10 #10    H4       37  37  37   5     0     180.000     0.000   0.000   7.000   0.000
 C13  C12 #12    C11 #11    H3       37  37  37   5     0     179.996     0.000   0.000   7.000   0.000
 H1   C13 #13    C12 #12    H2        5  37  37   5     0      -0.004     0.000   0.000   7.000   0.000
 H2   C12 #12    C11 #11    H3        5  37  37   5     0      -0.002     0.000   0.000   7.000   0.000
 H3   C11 #11    C10 #10    H4        5  37  37   5     0       0.004     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
    -1.481    28.265    52.412   -24.147   -29.746     0.000

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 N5 #5      N1 #1       3.501   -0.060    0.148   -0.208   15.460  3.709  0.071 
 N5 #5      N2 #2       3.426   -0.046    0.194   -0.240    0.000  3.709  0.071 
 C6 #6      N1 #1       4.016   -0.061    0.035   -0.097  -15.872  3.823  0.067 
 C6 #6      N2 #2       4.332   -0.046    0.013   -0.059    0.000  3.823  0.067 
 C6 #6      N3 #3       3.493    0.004    0.309   -0.304  -16.888  3.938  0.070 
 C7 #7      N1 #1       3.697   -0.048    0.147   -0.195   -1.937  3.955  0.063 
 C7 #7      N2 #2       4.474   -0.043    0.013   -0.056    0.000  3.955  0.063 
 C7 #7      N3 #3       4.054   -0.068    0.068   -0.136   -2.915  4.055  0.068 
 C7 #7      N4 #4       2.726    4.079    5.978   -1.899    5.968  4.095  0.069 
 C8 #8      N2 #2       3.568   -0.019    0.227   -0.246    0.000  3.955  0.063 
 C8 #8      N3 #3       3.556    0.026    0.345   -0.320   -1.530  4.055  0.068 
 C8 #8      N5 #5       2.902    1.633    2.715   -1.082   -2.915  4.015  0.066 
 C9 #9      C6 #6       2.741    3.751    5.530   -1.780    6.847  4.095  0.067 
 C10 #10    N4 #4       4.123   -0.069    0.063   -0.132   -9.210  4.095  0.069 
 C10 #10    N5 #5       3.752   -0.051    0.156   -0.207    6.407  4.015  0.066 
 C10 #10    C9 #9       3.712    0.008    0.308   -0.300   -1.326  4.193  0.068 
 C11 #11    C6 #6       3.819   -0.050    0.161   -0.211   -5.550  4.095  0.067 
 C11 #11    C8 #8       2.788    4.059    5.941   -1.882   -0.698  4.193  0.068 
 C11 #11    C9 #9       4.225   -0.068    0.062   -0.129   -1.555  4.193  0.068 
 C12 #12    N1 #1       4.481   -0.043    0.012   -0.055    3.717  3.955  0.063 
 C12 #12    C6 #6       4.299   -0.062    0.036   -0.097   -6.584  4.095  0.067 
 C12 #12    C7 #7       2.793    3.988    5.848   -1.860   -1.133  4.193  0.068 
 C12 #12    C9 #9       3.753   -0.010    0.270   -0.279   -1.311  4.193  0.068 
 C13 #13    N1 #1       3.093    0.542    1.162   -0.620    4.019  3.955  0.063 
 C13 #13    N2 #2       4.392   -0.047    0.016   -0.063    0.000  3.955  0.063 
 C13 #13    N4 #4       3.716   -0.028    0.232   -0.260   -7.654  4.095  0.069 
 C13 #13    N5 #5       4.298   -0.057    0.028   -0.085    7.470  4.015  0.066 
 C13 #13    C6 #6       3.784   -0.044    0.181   -0.224   -5.601  4.095  0.067 
 C13 #13    C10 #10     2.807    3.796    5.598   -1.802    1.961  4.193  0.068 
 N14 #14    N4 #4       3.518   -0.024    0.251   -0.275  -28.483  3.892  0.071 
 N14 #14    C8 #8       3.697   -0.040    0.187   -0.228   -1.863  4.015  0.066 
 N14 #14    C9 #9       4.112   -0.065    0.049   -0.113   -5.633  4.015  0.066 
 N14 #14    C10 #10     2.840    2.093    3.335   -1.242    6.837  4.015  0.066 
 N14 #14    C11 #11     4.237   -0.060    0.033   -0.093    6.146  4.015  0.066 
 N15 #15    N4 #4       3.903   -0.072    0.081   -0.153   44.593  3.938  0.072 
 N15 #15    N5 #5       2.553    4.315    6.314   -1.999  -42.913  3.841  0.072 
 N15 #15    C7 #7       3.554    0.026    0.347   -0.320    4.097  4.055  0.068 
 N15 #15    C8 #8       4.692   -0.042    0.010   -0.052    2.553  4.055  0.068 
 N15 #15    C10 #10     4.084   -0.068    0.062   -0.130   -8.288  4.055  0.068 
 N16 #16    N4 #4       4.570   -0.044    0.010   -0.054  -20.520  3.938  0.072 
 N16 #16    N5 #5       3.239    0.140    0.576   -0.436   24.354  3.841  0.072 
 N16 #16    C6 #6       3.231    0.258    0.762   -0.504  -16.143  3.938  0.070 
 N16 #16    C7 #7       4.652   -0.044    0.011   -0.055   -2.253  4.055  0.068 
 H1 #17     N1 #1       2.857    0.055    0.251   -0.196   -5.793  3.368  0.034 
 H1 #17     C7 #7       3.419   -0.007    0.090   -0.097    0.928  3.793  0.025 
 H1 #17     C9 #9       2.748    0.588    0.983   -0.395    1.782  3.793  0.025 
 H1 #17     C10 #10     3.896   -0.024    0.017   -0.041   -1.894  3.793  0.025 
 H1 #17     C11 #11     3.407   -0.005    0.094   -0.099   -1.621  3.793  0.025 
 H2 #18     C7 #7       3.881   -0.024    0.018   -0.042    1.092  3.793  0.025 
 H2 #18     C8 #8       3.398   -0.004    0.097   -0.101    0.574  3.793  0.025 
 H2 #18     C10 #10     3.408   -0.006    0.093   -0.099   -1.620  3.793  0.025 
 H2 #18     H1 #17      2.479    0.055    0.194   -0.140    2.216  2.970  0.022 
 H3 #19     C7 #7       3.403   -0.005    0.095   -0.100    0.933  3.793  0.025 
 H3 #19     C8 #8       3.876   -0.024    0.019   -0.043    0.672  3.793  0.025 
 H3 #19     C13 #13     3.406   -0.005    0.094   -0.099   -1.622  3.793  0.025 
 H3 #19     H2 #18      2.480    0.054    0.194   -0.139    2.215  2.970  0.022 
 H4 #20     C6 #6       2.796    0.300    0.599   -0.299    7.544  3.633  0.027 
 H4 #20     C8 #8       3.420   -0.007    0.089   -0.097    0.571  3.793  0.025 
 H4 #20     C12 #12     3.403   -0.005    0.095   -0.100   -1.623  3.793  0.025 
 H4 #20     C13 #13     3.894   -0.024    0.018   -0.041   -1.894  3.793  0.025 
 H4 #20     N14 #14     2.530    0.740    1.238   -0.498  -10.212  3.489  0.031 
 H4 #20     N15 #15     3.718   -0.028    0.017   -0.045    9.094  3.563  0.030 
 H4 #20     H3 #19      2.470    0.060    0.202   -0.143    2.224  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


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

 New Subject Molecule:
                                                                       9832115521

 
 
 New Structure Name/Conformational Index: DAKDOI

 RING  1 HAS   2 SUBRINGS
      PI PAIR ON SP2-N          19
      PI PAIR ON SP2-N          18
 SUBRING  1 has  4 PI electrons
 SUBRING  2 has  6 PI electrons
 SUBRING  2 IS AROMATIC

 RING  2 HAS   2 SUBRINGS
 SUBRING  1 has  6 PI electrons
       PI PAIR ON O OR S          25
 SUBRING  2 has  6 PI electrons
 SUBRING  1 IS AROMATIC
 SUBRING  2 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>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 C1 #1         3    C2 #2        37    C3 #3        37    C4 #4        37
 C5 #5        37    C6 #6        37    C7 #7        37    C8 #8         1
 C9 #9         1    C10 #10       3    C11 #11      37    C12 #12      37
 C13 #13      37    C14 #14      63    C15 #15      64    C16 #16      37
 CL1 #17      12    N1 #18       10    N2 #19       40    N3 #20       66
 N4 #21       65    O1 #22        7    O2 #23        7    O3 #24        6
 S1 #25       44    H3 #26        5    H4 #27        5    H6 #28        5
 H8 #29        5    H91 #30       5    H92 #31       5    H12 #32       5
 H13 #33       5    H16 #34       5    H10 #35      28    H30 #36      24
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 C1 #1       C=ON   C2 #2       CB     C3 #3       CB     C4 #4       CB  
 C5 #5       CB     C6 #6       CB     C7 #7       CB     C8 #8       CR  
 C9 #9       CR     C10 #10     COO    C11 #11     CB     C12 #12     CB  
 C13 #13     CB     C14 #14     C5A    C15 #15     C5B    C16 #16     CB  
 CL1 #17     CL     N1 #18      NC=O   N2 #19      NC=C   N3 #20      N5B 
 N4 #21      N5A    O1 #22      O=CN   O2 #23      O=CO   O3 #24      OC=O
 S1 #25      STHI   H3 #26      HC     H4 #27      HC     H6 #28      HC  
 H8 #29      HC     H91 #30     HC     H92 #31     HC     H12 #32     HC  
 H13 #33     HC     H16 #34     HC     H10 #35     HNCO   H30 #36     HOCO
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 C1 #1      0.544    C2 #2      0.086    C3 #3     -0.150    C4 #4     -0.150
 C5 #5      0.177    C6 #6     -0.150    C7 #7     -0.143    C8 #8      0.513
 C9 #9      0.061    C10 #10    0.659    C11 #11    0.100    C12 #12   -0.150
 C13 #13   -0.150    C14 #14    0.040    C15 #15    0.227    C16 #16   -0.150
 CL1 #17   -0.177    N1 #18    -0.410    N2 #19    -0.489    N3 #20    -0.227
 N4 #21    -0.221    O1 #22    -0.570    O2 #23    -0.570    O3 #24    -0.650
 S1 #25     0.181    H3 #26     0.150    H4 #27     0.150    H6 #28     0.150
 H8 #29     0.000    H91 #30    0.000    H92 #31    0.000    H12 #32    0.150
 H13 #33    0.150    H16 #34    0.150    H10 #35    0.370    H30 #36    0.500
 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    C8 #8      0.000
 C9 #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
 CL1 #17    0.000    N1 #18     0.000    N2 #19     0.000    N3 #20     0.000
 N4 #21     0.000    O1 #22     0.000    O2 #23     0.000    O3 #24     0.000
 S1 #25     0.000    H3 #26     0.000    H4 #27     0.000    H6 #28     0.000
 H8 #29     0.000    H91 #30    0.000    H92 #31    0.000    H12 #32    0.000
 H13 #33    0.000    H16 #34    0.000    H10 #35    0.000    H30 #36    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     52.07023
 
 Bond Stretching          5.50707
 Angle Bending           13.17012
 Out-of-Plane Bending    -0.42496
 Stretch-Bend             0.61558
 Bond Torsion
     Rotatable Bonds      6.10616
     Ring Bonds           3.66586
     Total Torsion        9.77201
 Nonbonded
     vdW Repulsion       95.60110
     vdW Attraction     -50.67156
     Net vdW             44.92954
 Electrostatic          -21.49913
 
     RMS gradient =  3.41E-03 Kcal/A
 OPTIMOL>  # anal
 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          3   37     1      1.486    1.457    0.029     0.251     4.488
 C1 #1      N1 #18         3   10     0      1.379    1.369    0.010     0.044     5.829
 C1 #1      O1 #22         3    7     0      1.225    1.222    0.003     0.009    12.950
 C2 #2      C3 #3         37   37     0      1.400    1.374    0.026     0.261     5.573
 C2 #2      C7 #7         37   37     0      1.405    1.374    0.031     0.369     5.573
 C3 #3      C4 #4         37   37     0      1.396    1.374    0.022     0.188     5.573
 C3 #3      H3 #26        37    5     0      1.089    1.084    0.005     0.008     5.306
 C4 #4      C5 #5         37   37     0      1.394    1.374    0.020     0.152     5.573
 C4 #4      H4 #27        37    5     0      1.087    1.084    0.003     0.004     5.306
 C5 #5      C6 #6         37   37     0      1.396    1.374    0.022     0.187     5.573
 C5 #5      CL1 #17       37   12     0      1.720    1.721   -0.001     0.000     3.378
 C6 #6      C7 #7         37   37     0      1.405    1.374    0.031     0.353     5.573
 C6 #6      H6 #28        37    5     0      1.088    1.084    0.004     0.006     5.306
 C7 #7      C8 #8         37    1     0      1.520    1.486    0.034     0.377     4.957
 C8 #8      C9 #9          1    1     0      1.531    1.508    0.023     0.151     4.258
 C8 #8      N2 #19         1   40     0      1.485    1.446    0.039     0.500     4.922
 C8 #8      H8 #29         1    5     0      1.096    1.093    0.003     0.003     4.766
 C9 #9      C10 #10        1    3     0      1.496    1.492    0.004     0.006     4.190
 C9 #9      H91 #30        1    5     0      1.097    1.093    0.004     0.005     4.766
 C9 #9      H92 #31        1    5     0      1.097    1.093    0.004     0.005     4.766
 C10 #10    O2 #23         3    7     0      1.219    1.222   -0.003     0.007    12.950
 C10 #10    O3 #24         3    6     0      1.347    1.355   -0.008     0.025     5.801
 C11 #11    C12 #12       37   37     0      1.406    1.374    0.032     0.382     5.573
 C11 #11    C16 #16       37   37     0      1.410    1.374    0.036     0.472     5.573
 C11 #11    N2 #19        37   40     0      1.417    1.398    0.019     0.158     6.168
 C12 #12    C13 #13       37   37     0      1.403    1.374    0.029     0.318     5.573
 C12 #12    H12 #32       37    5     0      1.089    1.084    0.005     0.008     5.306
 C13 #13    C14 #14       37   63     0      1.397    1.372    0.025     0.257     6.095
 C13 #13    H13 #33       37    5     0      1.085    1.084    0.001     0.001     5.306
 C14 #14    C15 #15       63   64     0      1.395    1.377    0.018     0.157     7.118
 C14 #14    S1 #25        63   44     0      1.722    1.717    0.005     0.006     3.589
 C15 #15    C16 #16       64   37     0      1.413    1.379    0.034     0.475     6.161
 C15 #15    N3 #20        64   66     0      1.391    1.369    0.022     0.147     4.456
 C16 #16    H16 #34       37    5     0      1.085    1.084    0.001     0.000     5.306
 N1 #18     N2 #19        10   40     0      1.407    1.382    0.025     0.165     3.841
 N1 #18     H10 #35       10   28     0      1.016    1.015    0.001     0.000     6.663
 N3 #20     N4 #21        66   65     0      1.322    1.323   -0.001     0.001     7.243
 N4 #21     S1 #25        65   44     0      1.670    1.684   -0.014     0.046     3.374
 O3 #24     H30 #36        6   24     0      0.983    0.981    0.002     0.002     7.403

      TOTAL BOND STRAIN ENERGY =     5.5071


 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      N1    37    3   10    1     116.504    112.495      4.009      0.377      1.101
 C2   C1 #1      O1    37    3    7    1     121.415    119.968      1.447      0.033      0.734
 N1   C1 #1      O1    10    3    7    0     122.078    127.152     -5.074      0.530      0.907
 C1   C2 #2      C3     3   37   37    1     119.575    114.475      5.100      0.439      0.798
 C1   C2 #2      C7     3   37   37    1     119.919    114.475      5.444      0.499      0.798
 C3   C2 #2      C7    37   37   37    0     120.503    119.977      0.526      0.004      0.669
 C2   C3 #3      C4    37   37   37    0     119.943    119.977     -0.034      0.000      0.669
 C2   C3 #3      H3    37   37    5    0     120.250    120.571     -0.321      0.001      0.563
 C4   C3 #3      H3    37   37    5    0     119.807    120.571     -0.764      0.007      0.563
 C3   C4 #4      C5    37   37   37    0     119.767    119.977     -0.210      0.001      0.669
 C3   C4 #4      H4    37   37    5    0     119.671    120.571     -0.900      0.010      0.563
 C5   C4 #4      H4    37   37    5    0     120.562    120.571     -0.009      0.000      0.563
 C4   C5 #5      C6    37   37   37    0     120.644    119.977      0.667      0.006      0.669
 C4   C5 #5      CL1   37   37   12    0     119.773    118.495      1.278      0.034      0.950
 C6   C5 #5      CL1   37   37   12    0     119.583    118.495      1.088      0.024      0.950
 C5   C6 #6      C7    37   37   37    0     120.068    119.977      0.091      0.000      0.669
 C5   C6 #6      H6    37   37    5    0     119.560    120.571     -1.011      0.013      0.563
 C7   C6 #6      H6    37   37    5    0     120.372    120.571     -0.199      0.000      0.563
 C2   C7 #7      C6    37   37   37    0     119.074    119.977     -0.903      0.012      0.669
 C2   C7 #7      C8    37   37    1    0     119.994    120.419     -0.425      0.003      0.803
 C6   C7 #7      C8    37   37    1    0     120.916    120.419      0.497      0.004      0.803
 C7   C8 #8      C9    37    1    1    0     110.257    108.617      1.640      0.044      0.756
 C7   C8 #8      N2    37    1   40    0     109.096    109.188     -0.092      0.000      1.129
 C7   C8 #8      H8    37    1    5    0     107.278    109.491     -2.213      0.068      0.627
 C9   C8 #8      N2     1    1   40    0     110.295    108.678      1.617      0.064      1.130
 C9   C8 #8      H8     1    1    5    0     109.025    110.549     -1.524      0.033      0.636
 N2   C8 #8      H8    40    1    5    0     110.843    109.870      0.973      0.015      0.719
 C8   C9 #9      C10    1    1    3    0     111.167    107.517      3.650      0.221      0.777
 C8   C9 #9      H91    1    1    5    0     111.549    110.549      1.000      0.014      0.636
 C8   C9 #9      H92    1    1    5    0     111.590    110.549      1.041      0.015      0.636
 C10  C9 #9      H91    3    1    5    0     107.618    108.385     -0.767      0.008      0.650
 C10  C9 #9      H92    3    1    5    0     108.047    108.385     -0.338      0.002      0.650
 H91  C9 #9      H92    5    1    5    0     106.648    108.836     -2.188      0.055      0.516
 C9   C10 #10    O2     1    3    7    0     126.279    124.410      1.869      0.071      0.938
 C9   C10 #10    O3     1    3    6    0     113.415    109.716      3.699      0.305      1.043
 O2   C10 #10    O3     7    3    6    0     120.175    124.425     -4.250      0.471      1.155
 C12  C11 #11    C16   37   37   37    0     117.363    119.977     -2.614      0.102      0.669
 C12  C11 #11    N2    37   37   40    0     120.073    121.633     -1.560      0.056      1.045
 C16  C11 #11    N2    37   37   40    0     122.506    121.633      0.873      0.017      1.045
 C11  C12 #12    C13   37   37   37    0     122.861    119.977      2.884      0.120      0.669
 C11  C12 #12    H12   37   37    5    0     120.099    120.571     -0.472      0.003      0.563
 C13  C12 #12    H12   37   37    5    0     117.015    120.571     -3.556      0.160      0.563
 C12  C13 #13    C14   37   37   63    0     117.590    111.243      6.347      0.403      0.478
 C12  C13 #13    H13   37   37    5    0     120.993    120.571      0.422      0.002      0.563
 C14  C13 #13    H13   63   37    5    0     121.412    121.238      0.174      0.000      0.702
 C13  C14 #14    C15   37   63   64    0     122.241    122.881     -0.640      0.006      0.679
 C13  C14 #14    S1    37   63   44    0     131.184    133.930     -2.746      0.129      0.764
 C15  C14 #14    S1    64   63   44    0     106.574    108.480     -1.906      0.069      0.853
 C14  C15 #15    C16   63   64   37    0     118.564    117.966      0.598      0.007      0.906
 C14  C15 #15    N3    63   64   66    0     114.897    111.621      3.276      0.239      1.038
 C16  C15 #15    N3    37   64   66    0     126.539    130.337     -3.798      0.274      0.845
 C11  C16 #16    C15   37   37   64    0     121.354    112.567      8.787      0.672      0.423
 C11  C16 #16    H16   37   37    5    0     121.726    120.571      1.155      0.016      0.563
 C15  C16 #16    H16   64   37    5    0     116.908    121.446     -4.538      0.244      0.523
 C1   N1 #18     N2     3   10   40    0     121.482    113.680      7.802      1.534      1.216
 C1   N1 #18     H10    3   10   28    0     119.506    120.277     -0.771      0.008      0.575
 N2   N1 #18     H10   40   10   28    0     117.458    113.000      4.458      0.318      0.754
 C8   N2 #19     C11    1   40   37    0     118.126    107.349     10.777      1.966      0.835
 C8   N2 #19     N1     1   40   10    0     114.896    111.320      3.576      0.337      1.232
 C11  N2 #19     N1    37   40   10    0     115.393    108.686      6.707      1.237      1.316
 C15  N3 #20     N4    64   66   65    0     111.978    107.658      4.320      0.678      1.709
 N3   N4 #21     S1    66   65   44    0     112.952    110.552      2.400      0.170      1.366
 C10  O3 #24     H30    3    6   24    0     103.344    111.948     -8.604      1.003      0.583
 C14  S1 #25     N4    63   44   65    0      93.598     94.137     -0.539      0.014      2.261

     TOTAL ANGLE STRAIN ENERGY =    13.1701


 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      N1    37    3   10    2     116.504      4.009      0.029      0.087      0.300
 N1   C1 #1      C2    10    3   37    2     116.504      4.009      0.010      0.031      0.300
 C2   C1 #1      O1    37    3    7    2     121.415      1.447      0.029      0.001      0.007
 O1   C1 #1      C2     7    3   37    2     121.415      1.447      0.003      0.008      0.707
 N1   C1 #1      O1    10    3    7    0     122.078     -5.074      0.010     -0.047      0.353
 O1   C1 #1      N1     7    3   10    0     122.078     -5.074      0.003     -0.031      0.771
 C1   C2 #2      C3     3   37   37    1     119.575      5.100      0.029      0.066      0.179
 C3   C2 #2      C1    37   37    3    1     119.575      5.100      0.026      0.073      0.217
 C1   C2 #2      C7     3   37   37    1     119.919      5.444      0.029      0.070      0.179
 C7   C2 #2      C1    37   37    3    1     119.919      5.444      0.031      0.093      0.217
 C3   C2 #2      C7    37   37   37    0     120.503      0.526      0.026     -0.014     -0.411
 C7   C2 #2      C3    37   37   37    0     120.503      0.526      0.031     -0.017     -0.411
 C2   C3 #3      C4    37   37   37    0     119.943     -0.034      0.026      0.001     -0.411
 C4   C3 #3      C2    37   37   37    0     119.943     -0.034      0.022      0.001     -0.411
 C2   C3 #3      H3    37   37    5    0     120.250     -0.321      0.026     -0.005      0.250
 H3   C3 #3      C2     5   37   37    0     120.250     -0.321      0.005     -0.001      0.279
 C4   C3 #3      H3    37   37    5    0     119.807     -0.764      0.022     -0.011      0.250
 H3   C3 #3      C4     5   37   37    0     119.807     -0.764      0.005     -0.002      0.279
 C3   C4 #4      C5    37   37   37    0     119.767     -0.210      0.022      0.005     -0.411
 C5   C4 #4      C3    37   37   37    0     119.767     -0.210      0.020      0.004     -0.411
 C3   C4 #4      H4    37   37    5    0     119.671     -0.900      0.022     -0.012      0.250
 H4   C4 #4      C3     5   37   37    0     119.671     -0.900      0.003     -0.002      0.279
 C5   C4 #4      H4    37   37    5    0     120.562     -0.009      0.020      0.000      0.250
 H4   C4 #4      C5     5   37   37    0     120.562     -0.009      0.003      0.000      0.279
 C4   C5 #5      C6    37   37   37    0     120.644      0.667      0.020     -0.014     -0.411
 C6   C5 #5      C4    37   37   37    0     120.644      0.667      0.022     -0.015     -0.411
 C4   C5 #5      CL1   37   37   12    0     119.773      1.278      0.020      0.019      0.300
 CL1  C5 #5      C4    12   37   37    0     119.773      1.278     -0.001     -0.001      0.500
 C6   C5 #5      CL1   37   37   12    0     119.583      1.088      0.022      0.018      0.300
 CL1  C5 #5      C6    12   37   37    0     119.583      1.088     -0.001     -0.001      0.500
 C5   C6 #6      C7    37   37   37    0     120.068      0.091      0.022     -0.002     -0.411
 C7   C6 #6      C5    37   37   37    0     120.068      0.091      0.031     -0.003     -0.411
 C5   C6 #6      H6    37   37    5    0     119.560     -1.011      0.022     -0.014      0.250
 H6   C6 #6      C5     5   37   37    0     119.560     -1.011      0.004     -0.003      0.279
 C7   C6 #6      H6    37   37    5    0     120.372     -0.199      0.031     -0.004      0.250
 H6   C6 #6      C7     5   37   37    0     120.372     -0.199      0.004     -0.001      0.279
 C2   C7 #7      C6    37   37   37    0     119.074     -0.903      0.031      0.029     -0.411
 C6   C7 #7      C2    37   37   37    0     119.074     -0.903      0.031      0.029     -0.411
 C2   C7 #7      C8    37   37    1    0     119.994     -0.425      0.031     -0.010      0.311
 C8   C7 #7      C2     1   37   37    0     119.994     -0.425      0.034     -0.017      0.485
 C6   C7 #7      C8    37   37    1    0     120.916      0.497      0.031      0.012      0.311
 C8   C7 #7      C6     1   37   37    0     120.916      0.497      0.034      0.020      0.485
 C7   C8 #8      C9    37    1    1    0     110.257      1.640      0.034      0.036      0.260
 C9   C8 #8      C7     1    1   37    0     110.257      1.640      0.023      0.014      0.152
 C7   C8 #8      N2    37    1   40    0     109.096     -0.092      0.034     -0.002      0.300
 N2   C8 #8      C7    40    1   37    0     109.096     -0.092      0.039     -0.003      0.300
 C7   C8 #8      H8    37    1    5    0     107.278     -2.213      0.034     -0.054      0.287
 H8   C8 #8      C7     5    1   37    0     107.278     -2.213      0.003     -0.001      0.074
 C9   C8 #8      N2     1    1   40    0     110.295      1.617      0.023      0.028      0.300
 N2   C8 #8      C9    40    1    1    0     110.295      1.617      0.039      0.048      0.300
 C9   C8 #8      H8     1    1    5    0     109.025     -1.524      0.023     -0.020      0.227
 H8   C8 #8      C9     5    1    1    0     109.025     -1.524      0.003     -0.001      0.070
 N2   C8 #8      H8    40    1    5    0     110.843      0.973      0.039      0.032      0.335
 H8   C8 #8      N2     5    1   40    0     110.843      0.973      0.003      0.000      0.023
 C8   C9 #9      C10    1    1    3    0     111.167      3.650      0.023      0.044      0.211
 C10  C9 #9      C8     3    1    1    0     111.167      3.650      0.004      0.004      0.092
 C8   C9 #9      H91    1    1    5    0     111.549      1.000      0.023      0.013      0.227
 H91  C9 #9      C8     5    1    1    0     111.549      1.000      0.004      0.001      0.070
 C8   C9 #9      H92    1    1    5    0     111.590      1.041      0.023      0.013      0.227
 H92  C9 #9      C8     5    1    1    0     111.590      1.041      0.004      0.001      0.070
 C10  C9 #9      H91    3    1    5    0     107.618     -0.767      0.004     -0.001      0.157
 H91  C9 #9      C10    5    1    3    0     107.618     -0.767      0.004     -0.001      0.115
 C10  C9 #9      H92    3    1    5    0     108.047     -0.338      0.004     -0.001      0.157
 H92  C9 #9      C10    5    1    3    0     108.047     -0.338      0.004      0.000      0.115
 H91  C9 #9      H92    5    1    5    0     106.648     -2.188      0.004     -0.002      0.115
 H92  C9 #9      H91    5    1    5    0     106.648     -2.188      0.004     -0.002      0.115
 C9   C10 #10    O2     1    3    7    0     126.279      1.869      0.004      0.003      0.154
 O2   C10 #10    C9     7    3    1    0     126.279      1.869     -0.003     -0.011      0.856
 C9   C10 #10    O3     1    3    6    0     113.415      3.699      0.004      0.014      0.338
 O3   C10 #10    C9     6    3    1    0     113.415      3.699     -0.008     -0.052      0.732
 O2   C10 #10    O3     7    3    6    0     120.175     -4.250     -0.003      0.017      0.578
 O3   C10 #10    O2     6    3    7    0     120.175     -4.250     -0.008      0.041      0.494
 C12  C11 #11    C16   37   37   37    0     117.363     -2.614      0.032      0.086     -0.411
 C16  C11 #11    C12   37   37   37    0     117.363     -2.614      0.036      0.096     -0.411
 C12  C11 #11    N2    37   37   40    0     120.073     -1.560      0.032     -0.054      0.429
 N2   C11 #11    C12   40   37   37    0     120.073     -1.560      0.019     -0.068      0.901
 C16  C11 #11    N2    37   37   40    0     122.506      0.873      0.036      0.033      0.429
 N2   C11 #11    C16   40   37   37    0     122.506      0.873      0.019      0.038      0.901
 C11  C12 #12    C13   37   37   37    0     122.861      2.884      0.032     -0.095     -0.411
 C13  C12 #12    C11   37   37   37    0     122.861      2.884      0.029     -0.086     -0.411
 C11  C12 #12    H12   37   37    5    0     120.099     -0.472      0.032     -0.009      0.250
 H12  C12 #12    C11    5   37   37    0     120.099     -0.472      0.005     -0.002      0.279
 C13  C12 #12    H12   37   37    5    0     117.015     -3.556      0.029     -0.065      0.250
 H12  C12 #12    C13    5   37   37    0     117.015     -3.556      0.005     -0.012      0.279
 C12  C13 #13    C14   37   37   63    0     117.590      6.347      0.029     -0.080     -0.173
 C14  C13 #13    C12   63   37   37    0     117.590      6.347      0.025     -0.085     -0.215
 C12  C13 #13    H13   37   37    5    0     120.993      0.422      0.029      0.008      0.250
 H13  C13 #13    C12    5   37   37    0     120.993      0.422      0.001      0.000      0.279
 C14  C13 #13    H13   63   37    5    0     121.412      0.174      0.025      0.005      0.434
 H13  C13 #13    C14    5   37   63    0     121.412      0.174      0.001      0.000      0.216
 C13  C14 #14    C15   37   63   64    0     122.241     -0.640      0.025      0.002     -0.045
 C15  C14 #14    C13   64   63   37    0     122.241     -0.640      0.018     -0.014      0.497
 C13  C14 #14    S1    37   63   44    0     131.184     -2.746      0.025     -0.051      0.300
 S1   C14 #14    C13   44   63   37    0     131.184     -2.746      0.005     -0.017      0.500
 C15  C14 #14    S1    64   63   44    0     106.574     -1.906      0.018     -0.036      0.426
 S1   C14 #14    C15   44   63   64    0     106.574     -1.906      0.005     -0.014      0.581
 C14  C15 #15    C16   63   64   37    0     118.564      0.598      0.018      0.008      0.299
 C16  C15 #15    C14   37   64   63    0     118.564      0.598      0.034      0.003      0.059
 C14  C15 #15    N3    63   64   66    0     114.897      3.276      0.018      0.025      0.171
 N3   C15 #15    C14   66   64   63    0     114.897      3.276      0.022      0.014      0.078
 C16  C15 #15    N3    37   64   66    0     126.539     -3.798      0.034     -0.097      0.300
 N3   C15 #15    C16   66   64   37    0     126.539     -3.798      0.022     -0.063      0.300
 C11  C16 #16    C15   37   37   64    0     121.354      8.787      0.036     -0.180     -0.229
 C15  C16 #16    C11   64   37   37    0     121.354      8.787      0.034     -0.171     -0.229
 C11  C16 #16    H16   37   37    5    0     121.726      1.155      0.036      0.026      0.250
 H16  C16 #16    C11    5   37   37    0     121.726      1.155      0.001      0.001      0.279
 C15  C16 #16    H16   64   37    5    0     116.908     -4.538      0.034     -0.141      0.364
 H16  C16 #16    C15    5   37   64    0     116.908     -4.538      0.001     -0.002      0.167
 C1   N1 #18     N2     3   10   40    0     121.482      7.802      0.010      0.061      0.300
 N2   N1 #18     C1    40   10    3    0     121.482      7.802      0.025      0.147      0.300
 C1   N1 #18     H10    3   10   28    0     119.506     -0.771      0.010     -0.003      0.137
 H10  N1 #18     C1    28   10    3    0     119.506     -0.771      0.001      0.000      0.066
 N2   N1 #18     H10   40   10   28    0     117.458      4.458      0.025      0.084      0.300
 H10  N1 #18     N2    28   10   40    0     117.458      4.458      0.001      0.001      0.100
 C8   N2 #19     C11    1   40   37    0     118.126     10.777      0.039      0.162      0.153
 C11  N2 #19     C8    37   40    1    0     118.126     10.777      0.019      0.307      0.590
 C8   N2 #19     N1     1   40   10    0     114.896      3.576      0.039      0.105      0.300
 N1   N2 #19     C8    10   40    1    0     114.896      3.576      0.025      0.068      0.300
 C11  N2 #19     N1    37   40   10    0     115.393      6.707      0.019      0.097      0.300
 N1   N2 #19     C11   10   40   37    0     115.393      6.707      0.025      0.127      0.300
 C15  N3 #20     N4    64   66   65    0     111.978      4.320      0.022     -0.035     -0.149
 N4   N3 #20     C15   65   66   64    0     111.978      4.320     -0.001     -0.005      0.383
 N3   N4 #21     S1    66   65   44    0     112.952      2.400     -0.001     -0.002      0.300
 S1   N4 #21     N3    44   65   66    0     112.952      2.400     -0.014     -0.041      0.500
 C10  O3 #24     H30    3    6   24    0     103.344     -8.604     -0.008      0.036      0.215
 H30  O3 #24     C10   24    6    3    0     103.344     -8.604      0.002     -0.002      0.064
 C14  S1 #25     N4    63   44   65    0      93.598     -0.539      0.005     -0.006      0.857
 N4   S1 #25     C14   65   44   63    0      93.598     -0.539     -0.014      0.018      0.978

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.6156


 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   N1   O1 #22        37  3 10  7         0.480       0.001      0.116
 C2   C1   O1   N1 #18        37  3  7 10        -0.504       0.001      0.116
 N1   C1   O1   C2 #2         10  3  7 37         0.507       0.001      0.116
 C1   C2   C3   C7 #7          3 37 37 37         0.461       0.000      0.027
 C1   C2   C7   C3 #3          3 37 37 37        -0.462       0.000      0.027
 C3   C2   C7   C1 #1         37 37 37  3         0.465       0.000      0.027
 C2   C3   C4   H3 #26        37 37 37  5         0.132       0.000      0.015
 C2   C3   H3   C4 #4         37 37  5 37        -0.132       0.000      0.015
 C4   C3   H3   C2 #2         37 37  5 37         0.131       0.000      0.015
 C3   C4   C5   H4 #27        37 37 37  5         0.000       0.000      0.015
 C3   C4   H4   C5 #5         37 37  5 37         0.000       0.000      0.015
 C5   C4   H4   C3 #3         37 37  5 37         0.000       0.000      0.015
 C4   C5   C6   CL1 #17       37 37 37 12        -0.225       0.000      0.035
 C4   C5   CL1  C6 #6         37 37 12 37         0.223       0.000      0.035
 C6   C5   CL1  C4 #4         37 37 12 37        -0.222       0.000      0.035
 C5   C6   C7   H6 #28        37 37 37  5         0.000       0.000      0.015
 C5   C6   H6   C7 #7         37 37  5 37         0.000       0.000      0.015
 C7   C6   H6   C5 #5         37 37  5 37         0.000       0.000      0.015
 C2   C7   C6   C8 #8         37 37 37  1         1.235       0.001      0.040
 C2   C7   C8   C6 #6         37 37  1 37        -1.246       0.001      0.040
 C6   C7   C8   C2 #2         37 37  1 37         1.258       0.001      0.040
 C9   C10  O2   O3 #24         1  3  7  6        -3.850       0.046      0.141
 C9   C10  O3   O2 #23         1  3  6  7         3.382       0.035      0.141
 O2   C10  O3   C9 #9          7  3  6  1        -3.590       0.040      0.141
 C12  C11  C16  N2 #19        37 37 37 40         2.319       0.005      0.046
 C12  C11  N2   C16 #16       37 37 40 37        -2.379       0.006      0.046
 C16  C11  N2   C12 #12       37 37 40 37         2.442       0.006      0.046
 C11  C12  C13  H12 #32       37 37 37  5        -1.611       0.001      0.015
 C11  C12  H12  C13 #13       37 37  5 37         1.564       0.001      0.015
 C13  C12  H12  C11 #11       37 37  5 37        -1.519       0.001      0.015
 C12  C13  C14  H13 #33       37 37 63  5        -0.649       0.000      0.008
 C12  C13  H13  C14 #14       37 37  5 63         0.671       0.000      0.008
 C14  C13  H13  C12 #12       63 37  5 37        -0.674       0.000      0.008
 C13  C14  C15  S1 #25        37 63 64 44        -0.303       0.000      0.050
 C13  C14  S1   C15 #15       37 63 44 64         0.340       0.000      0.050
 C15  C14  S1   C13 #13       64 63 44 37        -0.267       0.000      0.050
 C14  C15  C16  N3 #20        63 64 37 66         0.000       0.000      0.040
 C14  C15  N3   C16 #16       63 64 66 37         0.000       0.000      0.040
 C16  C15  N3   C14 #14       37 64 66 63         0.000       0.000      0.040
 C11  C16  C15  H16 #34       37 37 64  5        -1.088       0.000      0.012
 C11  C16  H16  C15 #15       37 37  5 64         1.092       0.000      0.012
 C15  C16  H16  C11 #11       64 37  5 37        -1.042       0.000      0.012
 C1   N1   N2   H10 #35        3 10 40 28       -12.654      -0.070     -0.020
 C1   N1   H10  N2 #19         3 10 28 40        12.395      -0.067     -0.020
 N2   N1   H10  C1 #1         40 10 28  3       -12.153      -0.065     -0.020
 C8   N2   C11  N1 #18         1 40 37 10       -34.258      -0.129     -0.005
 C8   N2   N1   C11 #11        1 40 10 37        33.183      -0.121     -0.005
 C11  N2   N1   C8 #8         37 40 10  1       -33.336      -0.122     -0.005

     TOTAL OUT-OF-PLANE STRAIN ENERGY =    -0.4250


 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        3  37  37  37     0    -179.854     0.000   0.000   7.000   0.000
 C1   C2 #2      C3 #3      H3        3  37  37   5     0       0.298     0.000   0.000   7.000   0.000
 C1   C2 #2      C7 #7      C6        3  37  37  37     0     179.679     0.000   0.000   7.000   0.000
 C1   C2 #2      C7 #7      C8        3  37  37   1     0       1.104     0.003   0.000   7.000   0.000
 C1   N1 #18     N2 #19     C8        3  10  40   1     0     -42.711     0.000   0.000   0.000   0.000
 C1   N1 #18     N2 #19     C11       3  10  40  37     0      99.999     0.000   0.000   0.000   0.000
 C2   C1 #1      N1 #18     N2       37   3  10  40     2      11.699     0.247   0.000   6.000   0.000
 C2   C1 #1      N1 #18     H10      37   3  10  28     2     177.121     0.015   0.000   6.000   0.000
 C2   C3 #3      C4 #4      C5       37  37  37  37     0       0.222     0.000   0.000   7.000   0.000
 C2   C3 #3      C4 #4      H4       37  37  37   5     0    -179.808     0.000   0.000   7.000   0.000
 C2   C7 #7      C6 #6      C5       37  37  37  37     0       0.122     0.000   0.000   7.000   0.000
 C2   C7 #7      C6 #6      H6       37  37  37   5     0    -179.884     0.000   0.000   7.000   0.000
 C2   C7 #7      C8 #8      C9       37  37   1   1     0      92.286     0.448   0.000   0.449   0.000
 C2   C7 #7      C8 #8      N2       37  37   1  40     0     -28.981     0.105   0.000   0.000   0.200
 C2   C7 #7      C8 #8      H8       37  37   1   5     0    -149.114     0.094   0.000  -0.420   0.391
 C3   C2 #2      C1 #1      N1       37  37   3  10     1    -171.136     0.059   0.000   2.500   0.000
 C3   C2 #2      C1 #1      O1       37  37   3   7     1       9.427     0.061   0.000   2.256   0.000
 C3   C2 #2      C7 #7      C6       37  37  37  37     0       0.215     0.000   0.000   7.000   0.000
 C3   C2 #2      C7 #7      C8       37  37  37   1     0    -178.359     0.006   0.000   7.000   0.000
 C3   C4 #4      C5 #5      C6       37  37  37  37     0       0.116     0.000   0.000   7.000   0.000
 C3   C4 #4      C5 #5      CL1      37  37  37  12     0     179.857     0.000   0.000   7.000   0.000
 C4   C3 #3      C2 #2      C7       37  37  37  37     0      -0.389     0.000   0.000   7.000   0.000
 C4   C5 #5      C6 #6      C7       37  37  37  37     0      -0.289     0.000   0.000   7.000   0.000
 C4   C5 #5      C6 #6      H6       37  37  37   5     0     179.717     0.000   0.000   7.000   0.000
 C5   C4 #4      C3 #3      H3       37  37  37   5     0    -179.930     0.000   0.000   7.000   0.000
 C5   C6 #6      C7 #7      C8       37  37  37   1     0     178.683     0.004   0.000   7.000   0.000
 C6   C5 #5      C4 #4      H4       37  37  37   5     0    -179.854     0.000   0.000   7.000   0.000
 C6   C7 #7      C8 #8      C9       37  37   1   1     0     -86.262     0.447   0.000   0.449   0.000
 C6   C7 #7      C8 #8      N2       37  37   1  40     0     152.472     0.087   0.000   0.000   0.200
 C6   C7 #7      C8 #8      H8       37  37   1   5     0      32.338     0.051   0.000  -0.420   0.391
 C7   C2 #2      C1 #1      N1       37  37   3  10     1       9.396     0.067   0.000   2.500   0.000
 C7   C2 #2      C1 #1      O1       37  37   3   7     1    -170.041     0.067   0.000   2.256   0.000
 C7   C2 #2      C3 #3      H3       37  37  37   5     0     179.764     0.000   0.000   7.000   0.000
 C7   C6 #6      C5 #5      CL1      37  37  37  12     0     179.969     0.000   0.000   7.000   0.000
 C7   C8 #8      C9 #9      C10      37   1   1   3     0     173.441     0.009   0.000   0.000   0.300
 C7   C8 #8      C9 #9      H91      37   1   1   5     0      53.317     0.012   0.000   0.000   0.389
 C7   C8 #8      C9 #9      H92      37   1   1   5     0     -65.862     0.009   0.000   0.000   0.389
 C7   C8 #8      N2 #19     C11      37   1  40  37     0     -93.095     0.145   0.000   0.000   0.250
 C7   C8 #8      N2 #19     N1       37   1  40  10     0      48.546     0.022   0.000   0.000   0.250
 C8   C7 #7      C6 #6      H6        1  37  37   5     0      -1.323     0.004   0.000   7.000   0.000
 C8   C9 #9      C10 #10    O2        1   1   3   7     0     126.999     0.567   0.825   0.139   0.325
 C8   C9 #9      C10 #10    O3        1   1   3   6     0     -57.197    -0.324  -0.117  -0.333   0.202
 C8   N2 #19     C11 #11    C12       1  40  37  37     0     -50.378     2.596   0.000   4.336   0.370
 C8   N2 #19     C11 #11    C16       1  40  37  37     0     132.444     2.693   0.000   4.336   0.370
 C8   N2 #19     N1 #18     H10       1  40  10  28     0     151.581     0.000   0.000   0.000   0.000
 C9   C8 #8      N2 #19     C11       1   1  40  37     0     145.662     0.153   0.000   0.000   0.250
 C9   C8 #8      N2 #19     N1        1   1  40  10     0     -72.697     0.027   0.000   0.000   0.250
 C9   C10 #10    O3 #24     H30       1   3   6  24     0    -176.236     0.015  -1.166   5.078  -0.545
 C10  C9 #9      C8 #8      N2        3   1   1  40     0     -66.010     0.007   0.000   0.000   0.300
 C10  C9 #9      C8 #8      H8        3   1   1   5     0      55.915    -0.160  -0.256   0.058   0.000
 C11  C12 #12    C13 #13    C14      37  37  37  63     0       0.711     0.001   0.000   7.000   0.000
 C11  C12 #12    C13 #13    H13      37  37  37   5     0     179.954     0.000   0.000   7.000   0.000
 C11  C16 #16    C15 #15    C14      37  37  64  63     0      -0.908     0.002   0.000   7.000   0.000
 C11  C16 #16    C15 #15    N3       37  37  64  66     0     179.108     0.002   0.000   7.000   0.000
 C11  N2 #19     C8 #8      H8       37  40   1   5     0      24.818     0.209   0.000   0.000   0.329
 C11  N2 #19     N1 #18     H10      37  40  10  28     0     -65.708     0.000   0.000   0.000   0.000
 C12  C11 #11    C16 #16    C15      37  37  37  64     0       1.891     0.008   0.000   7.000   0.000
 C12  C11 #11    C16 #16    H16      37  37  37   5     0    -179.388     0.001   0.000   7.000   0.000
 C12  C11 #11    N2 #19     N1       37  37  40  10     0     168.166     0.168   0.000   4.000   0.000
 C12  C13 #13    C14 #14    C15      37  37  63  64     0       0.366     0.000   0.000   7.000   0.000
 C12  C13 #13    C14 #14    S1       37  37  63  44     0     179.964     0.000   0.000   7.000   0.000
 C13  C12 #12    C11 #11    C16      37  37  37  37     0      -1.810     0.007   0.000   7.000   0.000
 C13  C12 #12    C11 #11    N2       37  37  37  40     0    -179.130     0.002   0.000   7.000   0.000
 C13  C14 #14    C15 #15    C16      37  63  64  37     0      -0.264     0.000   0.000   7.000   0.000
 C13  C14 #14    C15 #15    N3       37  63  64  66     0     179.722     0.000   0.000   7.000   0.000
 C13  C14 #14    S1 #25     N4       37  63  44  65     0    -179.720     0.000   0.000   7.000   0.000
 C14  C13 #13    C12 #12    H12      63  37  37   5     0    -177.481     0.014   0.000   7.000   0.000
 C14  C15 #15    C16 #16    H16      63  64  37   5     0    -179.688     0.000   0.000   7.000   0.000
 C14  C15 #15    N3 #20     N4       63  64  66  65     0       0.035     0.000   0.000   7.000   0.000
 C14  S1 #25     N4 #21     N3       63  44  65  66     0       0.101     0.000   0.000   7.000   0.000
 C15  C14 #14    C13 #13    H13      64  63  37   5     0    -178.873     0.003   0.000   7.000   0.000
 C15  C14 #14    S1 #25     N4       64  63  44  65     0      -0.076     0.000   0.000   7.000   0.000
 C15  C16 #16    C11 #11    N2       64  37  37  40     0     179.141     0.002   0.000   7.000   0.000
 C15  N3 #20     N4 #21     S1       64  66  65  44     0      -0.095     0.000   0.000   7.000   0.000
 C16  C11 #11    C12 #12    H12      37  37  37   5     0     176.328     0.029   0.000   7.000   0.000
 C16  C11 #11    N2 #19     N1       37  37  40  10     0      -9.012     0.098   0.000   4.000   0.000
 C16  C15 #15    C14 #14    S1       37  64  63  44     0    -179.948     0.000   0.000   7.000   0.000
 C16  C15 #15    N3 #20     N4       37  64  66  65     0    -179.981     0.000   0.000   7.000   0.000
 CL1  C5 #5      C4 #4      H4       12  37  37   5     0      -0.113     0.000   0.000   7.000   0.000
 CL1  C5 #5      C6 #6      H6       12  37  37   5     0      -0.024     0.000   0.000   7.000   0.000
 N1   N2 #19     C8 #8      H8       10  40   1   5     0     166.459     0.030   0.000   0.000   0.250
 N2   C8 #8      C9 #9      H91      40   1   1   5     0     173.866     0.008   0.000   0.000   0.300
 N2   C8 #8      C9 #9      H92      40   1   1   5     0      54.688     0.006   0.000   0.000   0.300
 N2   C11 #11    C12 #12    H12      40  37  37   5     0      -0.992     0.002   0.000   7.000   0.000
 N2   C11 #11    C16 #16    H16      40  37  37   5     0      -2.138     0.010   0.000   7.000   0.000
 N2   N1 #18     C1 #1      O1       40  10   3   7     0    -168.868     0.224   0.000   6.000   0.000
 N3   C15 #15    C14 #14    S1       66  64  63  44     0       0.037     0.000   0.000   7.000   0.000
 N3   C15 #15    C16 #16    H16      66  64  37   5     0       0.328     0.000   0.000   7.000   0.000
 O1   C1 #1      N1 #18     H10       7   3  10  28     0      -3.446     1.001   1.435   4.975  -0.454
 O2   C10 #10    C9 #9      H91       7   3   1   5     0    -110.573    -0.730   0.659  -1.407   0.308
 O2   C10 #10    C9 #9      H92       7   3   1   5     0       4.236     0.955   0.659  -1.407   0.308
 O2   C10 #10    O3 #24     H30       7   3   6  24     0      -0.149     1.604   1.662   6.152  -0.058
 O3   C10 #10    C9 #9      H91       6   3   1   5     0      65.230    -0.508   0.000  -0.624   0.330
 O3   C10 #10    C9 #9      H92       6   3   1   5     0    -179.960     0.000   0.000  -0.624   0.330
 S1   C14 #14    C13 #13    H13      44  63  37   5     0       0.724     0.001   0.000   7.000   0.000
 H3   C3 #3      C4 #4      H4        5  37  37   5     0       0.041     0.000   0.000   7.000   0.000
 H8   C8 #8      C9 #9      H91       5   1   1   5     0     -64.209    -0.916   0.284  -1.386   0.314
 H8   C8 #8      C9 #9      H92       5   1   1   5     0     176.613    -0.002   0.284  -1.386   0.314
 H12  C12 #12    C13 #13    H13       5  37  37   5     0       1.762     0.007   0.000   7.000   0.000

   TOTAL TORSION STRAIN ENERGY =     9.7720


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

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    29.537    44.930    95.601   -50.672   -21.499     6.106

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C4 #4      C1 #1       3.778   -0.042    0.184   -0.227   -5.308  4.095  0.067 
 C5 #5      C1 #1       4.273   -0.063    0.039   -0.101    7.394  4.095  0.067 
 C5 #5      C2 #2       2.787    4.068    5.953   -1.885    1.339  4.193  0.068 
 C6 #6      C1 #1       3.785   -0.044    0.180   -0.224   -5.297  4.095  0.067 
 C6 #6      C3 #3       2.799    3.908    5.744   -1.836    1.967  4.193  0.068 
 C7 #7      C4 #4       2.810    3.751    5.539   -1.788    1.874  4.193  0.068 
 C8 #8      C1 #1       2.906    1.395    2.400   -1.005   23.484  3.961  0.068 
 C8 #8      C3 #3       3.825   -0.053    0.148   -0.201   -4.942  4.075  0.067 
 C8 #8      C4 #4       4.330   -0.059    0.030   -0.089   -5.830  4.075  0.067 
 C8 #8      C5 #5       3.825   -0.053    0.148   -0.201    5.831  4.075  0.067 
 C9 #9      C1 #1       3.566   -0.017    0.252   -0.269    3.047  3.961  0.068 
 C9 #9      C2 #2       3.355    0.229    0.700   -0.470    0.385  4.075  0.067 
 C9 #9      C3 #3       4.567   -0.048    0.015   -0.063   -0.658  4.075  0.067 
 C9 #9      C5 #5       4.531   -0.050    0.017   -0.066    0.783  4.075  0.067 
 C9 #9      C6 #6       3.312    0.297    0.809   -0.512   -0.678  4.075  0.067 
 C10 #10    C2 #2       4.707   -0.043    0.011   -0.054    3.966  4.095  0.067 
 C10 #10    C6 #6       4.598   -0.048    0.015   -0.063   -7.062  4.095  0.067 
 C10 #10    C7 #7       3.831   -0.052    0.155   -0.207   -6.068  4.095  0.067 
 C11 #11    C1 #1       3.321    0.312    0.834   -0.522    4.018  4.095  0.067 
 C11 #11    C2 #2       3.636    0.050    0.394   -0.343    0.777  4.193  0.068 
 C11 #11    C6 #6       4.362   -0.064    0.041   -0.105   -1.129  4.193  0.068 
 C11 #11    C7 #7       3.293    0.547    1.198   -0.650   -1.069  4.193  0.068 
 C11 #11    C9 #9       3.714   -0.031    0.213   -0.244    0.404  4.075  0.067 
 C11 #11    C10 #10     3.982   -0.065    0.096   -0.161    5.428  4.095  0.067 
 C12 #12    C1 #1       4.636   -0.046    0.013   -0.059   -5.781  4.095  0.067 
 C12 #12    C2 #2       4.721   -0.048    0.014   -0.062   -0.900  4.193  0.068 
 C12 #12    C6 #6       4.815   -0.044    0.011   -0.055    1.536  4.193  0.068 
 C12 #12    C7 #7       4.032   -0.064    0.111   -0.175    1.751  4.193  0.068 
 C12 #12    C8 #8       3.021    1.204    2.127   -0.923   -6.236  4.075  0.067 
 C12 #12    C9 #9       4.143   -0.066    0.054   -0.119   -0.725  4.075  0.067 
 C12 #12    C10 #10     4.060   -0.067    0.075   -0.142   -7.987  4.095  0.067 
 C13 #13    C8 #8       4.369   -0.057    0.027   -0.084   -5.778  4.075  0.067 
 C14 #14    C11 #11     2.813    3.712    5.488   -1.776    0.348  4.193  0.068 
 C15 #15    C12 #12     2.791    4.006    5.872   -1.866   -2.987  4.193  0.068 
 C16 #16    C1 #1       3.476    0.109    0.497   -0.389   -7.682  4.095  0.067 
 C16 #16    C2 #2       4.013   -0.062    0.118   -0.181   -1.057  4.193  0.068 
 C16 #16    C7 #7       4.090   -0.066    0.093   -0.160    1.727  4.193  0.068 
 C16 #16    C8 #8       3.673   -0.019    0.243   -0.262   -5.143  4.075  0.067 
 C16 #16    C13 #13     2.816    3.675    5.440   -1.765    1.955  4.193  0.068 
 CL1 #17    C2 #2       4.507   -0.111    0.046   -0.157   -1.112  4.142  0.136 
 CL1 #17    C3 #3       3.996   -0.130    0.215   -0.345    1.634  4.142  0.136 
 CL1 #17    C7 #7       4.006   -0.131    0.209   -0.339    1.560  4.142  0.136 
 N1 #18     C3 #3       3.711   -0.036    0.206   -0.242    4.072  4.055  0.068 
 N1 #18     C6 #6       4.212   -0.064    0.042   -0.106    4.792  4.055  0.068 
 N1 #18     C7 #7       2.809    2.681    4.132   -1.451    5.125  4.055  0.068 
 N1 #18     C9 #9       3.067    0.585    1.265   -0.680   -1.999  3.914  0.070 
 N1 #18     C10 #10     3.800   -0.066    0.110   -0.176  -23.307  3.938  0.070 
 N1 #18     C12 #12     3.681   -0.028    0.228   -0.255    4.105  4.055  0.068 
 N1 #18     C15 #15     4.196   -0.065    0.044   -0.109   -7.286  4.055  0.068 
 N1 #18     C16 #16     2.786    2.926    4.456   -1.530    5.401  4.055  0.068 
 N2 #19     C2 #2       2.792    2.861    4.369   -1.509   -3.695  4.055  0.068 
 N2 #19     C3 #3       4.169   -0.066    0.047   -0.113    5.774  4.055  0.068 
 N2 #19     C6 #6       3.723   -0.039    0.198   -0.237    4.843  4.055  0.068 
 N2 #19     C10 #10     2.999    0.883    1.697   -0.814  -26.327  3.938  0.070 
 N2 #19     C13 #13     3.750   -0.045    0.181   -0.226    4.808  4.055  0.068 
 N2 #19     C14 #14     4.230   -0.064    0.039   -0.103   -1.518  4.055  0.068 
 N2 #19     C15 #15     3.770   -0.049    0.170   -0.218   -7.245  4.055  0.068 
 N3 #20     C11 #11     3.773   -0.057    0.114   -0.171   -1.480  3.955  0.063 
 N3 #20     C12 #12     4.177   -0.057    0.031   -0.088    2.677  3.955  0.063 
 N3 #20     C13 #13     3.660   -0.042    0.167   -0.209    2.288  3.955  0.063 
 N4 #21     C13 #13     3.864   -0.061    0.125   -0.186    2.106  4.055  0.068 
 N4 #21     C16 #16     3.607    0.000    0.291   -0.291    2.255  4.055  0.068 
 O1 #22     C3 #3       2.827    1.523    2.524   -1.001    7.402  3.916  0.061 
 O1 #22     C4 #4       4.219   -0.051    0.023   -0.075    6.650  3.916  0.061 
 O1 #22     C7 #7       3.615   -0.039    0.166   -0.205    5.559  3.916  0.061 
 O1 #22     C8 #8       4.120   -0.052    0.019   -0.071  -23.267  3.747  0.067 
 O1 #22     C11 #11     4.324   -0.047    0.017   -0.064   -4.327  3.916  0.061 
 O1 #22     C16 #16     4.183   -0.053    0.026   -0.079    6.708  3.916  0.061 
 O1 #22     N2 #19      3.551   -0.064    0.125   -0.189   19.284  3.717  0.070 
 O2 #23     C8 #8       3.517   -0.053    0.148   -0.201  -20.401  3.747  0.067 
 O2 #23     N1 #18      4.201   -0.048    0.014   -0.063   18.257  3.717  0.070 
 O2 #23     N2 #19      3.667   -0.070    0.083   -0.153   24.907  3.717  0.070 
 O3 #24     C7 #7       4.252   -0.052    0.023   -0.075    7.199  3.936  0.063 
 O3 #24     C8 #8       2.887    0.800    1.567   -0.767  -28.256  3.771  0.068 
 O3 #24     C11 #11     4.132   -0.058    0.033   -0.091   -5.161  3.936  0.063 
 O3 #24     C12 #12     3.754   -0.057    0.114   -0.171    8.510  3.936  0.063 
 O3 #24     N2 #19      3.529   -0.060    0.149   -0.209   29.498  3.742  0.071 
 S1 #25     C11 #11     4.510   -0.122    0.069   -0.191    1.316  4.286  0.134 
 S1 #25     C12 #12     4.070   -0.118    0.257   -0.375   -1.639  4.286  0.134 
 S1 #25     C16 #16     3.863   -0.038    0.489   -0.526   -1.725  4.286  0.134 
 H3 #26     C1 #1       2.705    0.471    0.841   -0.371    7.374  3.633  0.027 
 H3 #26     C5 #5       3.399   -0.004    0.096   -0.100    1.917  3.793  0.025 
 H3 #26     C6 #6       3.887   -0.024    0.018   -0.042   -1.898  3.793  0.025 
 H3 #26     C7 #7       3.422   -0.007    0.089   -0.096   -1.544  3.793  0.025 
 H3 #26     O1 #22      2.539    0.363    0.744   -0.380  -10.966  3.280  0.036 
 H4 #27     C2 #2       3.404   -0.005    0.094   -0.099    0.932  3.793  0.025 
 H4 #27     C6 #6       3.411   -0.006    0.092   -0.098   -1.619  3.793  0.025 
 H4 #27     C7 #7       3.898   -0.024    0.017   -0.041   -1.811  3.793  0.025 
 H4 #27     CL1 #17     2.856    0.579    1.155   -0.576   -2.276  3.713  0.053 
 H4 #27     H3 #26      2.475    0.057    0.198   -0.141    2.219  2.970  0.022 
 H6 #28     C2 #2       3.413   -0.006    0.091   -0.098    0.930  3.793  0.025 
 H6 #28     C3 #3       3.886   -0.024    0.018   -0.042   -1.898  3.793  0.025 
 H6 #28     C4 #4       3.404   -0.005    0.094   -0.099   -1.622  3.793  0.025 
 H6 #28     C8 #8       2.760    0.323    0.637   -0.314    6.815  3.599  0.028 
 H6 #28     C9 #9       3.382   -0.023    0.061   -0.084    0.885  3.599  0.028 
 H6 #28     CL1 #17     2.836    0.640    1.242   -0.602   -2.291  3.713  0.053 
 H8 #29     C1 #1       3.883   -0.024    0.012   -0.035    0.000  3.633  0.027 
 H8 #29     C2 #2       3.355    0.003    0.113   -0.109    0.000  3.793  0.025 
 H8 #29     C5 #5       4.017   -0.022    0.012   -0.034    0.000  3.793  0.025 
 H8 #29     C6 #6       2.647    0.899    1.401   -0.502    0.000  3.793  0.025 
 H8 #29     C10 #10     2.701    0.479    0.852   -0.374    0.000  3.633  0.027 
 H8 #29     C11 #11     2.599    1.089    1.652   -0.563    0.000  3.793  0.025 
 H8 #29     C12 #12     2.601    1.079    1.639   -0.560    0.000  3.793  0.025 
 H8 #29     C13 #13     3.853   -0.024    0.020   -0.044    0.000  3.793  0.025 
 H8 #29     C16 #16     3.885   -0.024    0.018   -0.042    0.000  3.793  0.025 
 H8 #29     N1 #18      3.363   -0.025    0.062   -0.087    0.000  3.563  0.030 
 H8 #29     O3 #24      2.538    0.433    0.839   -0.406    0.000  3.325  0.035 
 H8 #29     H6 #28      2.469    0.060    0.204   -0.143    0.000  2.970  0.022 
 H91 #30    C2 #2       3.717   -0.024    0.032   -0.056    0.000  3.793  0.025 
 H91 #30    C6 #6       3.067    0.121    0.316   -0.195    0.000  3.793  0.025 
 H91 #30    C7 #7       2.718    0.670    1.094   -0.424    0.000  3.793  0.025 
 H91 #30    N2 #19      3.435   -0.028    0.047   -0.075    0.000  3.563  0.030 
 H91 #30    O2 #23      3.047   -0.026    0.091   -0.117    0.000  3.280  0.036 
 H91 #30    O3 #24      2.669    0.197    0.491   -0.294    0.000  3.325  0.035 
 H91 #30    H6 #28      2.953   -0.022    0.023   -0.045    0.000  2.970  0.022 
 H91 #30    H8 #29      2.538    0.028    0.148   -0.120    0.000  2.970  0.022 
 H92 #31    C1 #1       3.144    0.022    0.163   -0.141    0.000  3.633  0.027 
 H92 #31    C2 #2       3.219    0.040    0.183   -0.143    0.000  3.793  0.025 
 H92 #31    C6 #6       3.799   -0.025    0.024   -0.049    0.000  3.793  0.025 
 H92 #31    C7 #7       2.817    0.434    0.770   -0.337    0.000  3.793  0.025 
 H92 #31    N1 #18      2.767    0.285    0.591   -0.306    0.000  3.563  0.030 
 H92 #31    N2 #19      2.709    0.386    0.737   -0.351    0.000  3.563  0.030 
 H92 #31    O2 #23      2.559    0.322    0.683   -0.361    0.000  3.280  0.036 
 H92 #31    O3 #24      3.289   -0.035    0.040   -0.076    0.000  3.325  0.035 
 H92 #31    H8 #29      3.078   -0.021    0.014   -0.034    0.000  2.970  0.022 
 H12 #32    C7 #7       4.057   -0.021    0.010   -0.032   -1.741  3.793  0.025 
 H12 #32    C8 #8       2.830    0.222    0.489   -0.267    8.866  3.599  0.028 
 H12 #32    C9 #9       3.682   -0.027    0.021   -0.048    0.814  3.599  0.028 
 H12 #32    C10 #10     3.365   -0.019    0.072   -0.090    9.611  3.633  0.027 
 H12 #32    C14 #14     3.368    0.001    0.107   -0.106    0.437  3.793  0.025 
 H12 #32    C15 #15     3.879   -0.024    0.018   -0.042    2.880  3.793  0.025 
 H12 #32    C16 #16     3.401   -0.004    0.096   -0.100   -1.624  3.793  0.025 
 H12 #32    N2 #19      2.677    0.452    0.830   -0.378   -6.700  3.563  0.030 
 H12 #32    O3 #24      2.805    0.068    0.282   -0.213  -11.342  3.325  0.035 
 H12 #32    H8 #29      2.187    0.425    0.738   -0.313    0.000  2.970  0.022 
 H13 #33    C11 #11     3.447   -0.010    0.081   -0.092    1.068  3.793  0.025 
 H13 #33    C15 #15     3.429   -0.008    0.086   -0.095    2.439  3.793  0.025 
 H13 #33    C16 #16     3.902   -0.024    0.017   -0.041   -1.891  3.793  0.025 
 H13 #33    S1 #25      3.118    0.303    0.701   -0.399    2.131  3.929  0.044 
 H13 #33    H12 #32     2.457    0.067    0.215   -0.148    2.235  2.970  0.022 
 H16 #34    C1 #1       2.924    0.147    0.372   -0.225    9.109  3.633  0.027 
 H16 #34    C2 #2       3.708   -0.024    0.033   -0.057    1.143  3.793  0.025 
 H16 #34    C12 #12     3.408   -0.005    0.093   -0.099   -1.621  3.793  0.025 
 H16 #34    C13 #13     3.900   -0.024    0.017   -0.041   -1.891  3.793  0.025 
 H16 #34    C14 #14     3.379   -0.001    0.103   -0.104    0.436  3.793  0.025 
 H16 #34    N1 #18      2.491    1.066    1.665   -0.600   -8.037  3.563  0.030 
 H16 #34    N2 #19      2.755    0.303    0.617   -0.315   -6.513  3.563  0.030 
 H16 #34    N3 #20      2.736    0.151    0.410   -0.259   -3.046  3.368  0.034 
 H16 #34    O1 #22      3.371   -0.035    0.025   -0.061   -8.301  3.280  0.036 
 H10 #35    C2 #2       3.371   -0.031    0.035   -0.067    2.322  3.403  0.031 
 H10 #35    C8 #8       3.319   -0.033    0.028   -0.061   14.021  3.276  0.033 
 H10 #35    C11 #11     2.769    0.137    0.376   -0.239    3.269  3.403  0.031 
 H10 #35    C16 #16     2.910    0.041    0.214   -0.173   -6.227  3.403  0.031 
 H10 #35    O1 #22      2.536   -0.018    0.012   -0.030  -20.314  2.443  0.019 
 H10 #35    H16 #34     2.495   -0.002    0.085   -0.088    7.241  2.792  0.021 
 H30 #36    C9 #9       3.182   -0.032    0.048   -0.080    2.350  3.276  0.033 
 H30 #36    O2 #23      2.189   -0.003    0.075   -0.078  -31.699  2.443  0.019 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


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

 New Subject Molecule:
                                                                       9832115521

 
 
 New Structure Name/Conformational Index: DANCUQ

 RING  1 HAS   2 SUBRINGS
       PI PAIR ON O OR S           2
       PI PAIR ON O OR S          10
 SUBRING  1 has  4 PI electrons
       PI PAIR ON O OR S           3
       PI PAIR ON O OR S          11
 SUBRING  2 has  4 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>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 SI1 #1       19    S1 #2        15    S2 #3        15    C1 #4         1
 C2 #5         1    H11 #6        5    H12 #7        5    H21 #8        5
 H22 #9        5    S1B #10      15    S2B #11      15    C1B #12       1
 C2B #13       1    H11B #14      5    H12B #15      5    H21B #16      5
 H22B #17      5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 SI1 #1      SI     S1 #2       S      S2 #3       S      C1 #4       CR  
 C2 #5       CR     H11 #6      HC     H12 #7      HC     H21 #8      HC  
 H22 #9      HC     S1B #10     S      S2B #11     S      C1B #12     CR  
 C2B #13     CR     H11B #14    HC     H12B #15    HC     H21B #16    HC  
 H22B #17    HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 SI1 #1     1.320    S1 #2     -0.560    S2 #3     -0.560    C1 #4      0.230
 C2 #5      0.230    H11 #6     0.000    H12 #7     0.000    H21 #8     0.000
 H22 #9     0.000    S1B #10   -0.560    S2B #11   -0.560    C1B #12    0.230
 C2B #13    0.230    H11B #14   0.000    H12B #15   0.000    H21B #16   0.000
 H22B #17   0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 SI1 #1     0.000    S1 #2      0.000    S2 #3      0.000    C1 #4      0.000
 C2 #5      0.000    H11 #6     0.000    H12 #7     0.000    H21 #8     0.000
 H22 #9     0.000    S1B #10    0.000    S2B #11    0.000    C1B #12    0.000
 C2B #13    0.000    H11B #14   0.000    H12B #15   0.000    H21B #16   0.000
 H22B #17   0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)    -32.45004
 
 Bond Stretching          1.64101
 Angle Bending            7.49190
 Out-of-Plane Bending     0.00000
 Stretch-Bend             0.09194
 Bond Torsion
     Rotatable Bonds      0.00000
     Ring Bonds          -0.03100
     Total Torsion       -0.03100
 Nonbonded
     vdW Repulsion        8.73553
     vdW Attraction      -6.69586
     Net vdW              2.03967
 Electrostatic          -43.68355
 
     RMS gradient =  6.01E-03 Kcal/A
 OPTIMOL>  # anal
 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
 ----------------------------------------------------------------------------------------
 SI1 #1     S1 #2         19   15     0      2.111    2.146   -0.035     0.187     2.022
 SI1 #1     S2 #3         19   15     0      2.111    2.146   -0.035     0.187     2.022
 SI1 #1     S1B #10       19   15     0      2.111    2.146   -0.035     0.187     2.022
 SI1 #1     S2B #11       19   15     0      2.111    2.146   -0.035     0.187     2.022
 S1 #2      C1 #4         15    1     0      1.830    1.805    0.025     0.127     2.893
 S2 #3      C2 #5         15    1     0      1.830    1.805    0.025     0.127     2.893
 C1 #4      H11 #6         1    5     0      1.096    1.093    0.003     0.004     4.766
 C1 #4      H12 #7         1    5     0      1.095    1.093    0.002     0.001     4.766
 C1 #4      C1B #12        1    1     0      1.533    1.508    0.025     0.184     4.258
 C2 #5      H21 #8         1    5     0      1.096    1.093    0.003     0.004     4.766
 C2 #5      H22 #9         1    5     0      1.095    1.093    0.002     0.001     4.766
 C2 #5      C2B #13        1    1     0      1.533    1.508    0.025     0.184     4.258
 S1B #10    C1B #12       15    1     0      1.830    1.805    0.025     0.127     2.893
 S2B #11    C2B #13       15    1     0      1.830    1.805    0.025     0.127     2.893
 C1B #12    H11B #14       1    5     0      1.096    1.093    0.003     0.004     4.766
 C1B #12    H12B #15       1    5     0      1.095    1.093    0.002     0.001     4.766
 C2B #13    H21B #16       1    5     0      1.096    1.093    0.003     0.004     4.766
 C2B #13    H22B #17       1    5     0      1.095    1.093    0.002     0.001     4.766

      TOTAL BOND STRAIN ENERGY =     1.6410


 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   SI1 #1     S2    15   19   15    0     113.608    108.681      4.927      0.419      0.816
 S1   SI1 #1     S1B   15   19   15    0     101.282    108.681     -7.399      1.030      0.816
 S1   SI1 #1     S2B   15   19   15    0     113.823    108.681      5.142      0.456      0.816
 S2   SI1 #1     S1B   15   19   15    0     113.819    108.681      5.138      0.455      0.816
 S2   SI1 #1     S2B   15   19   15    0     101.282    108.681     -7.399      1.030      0.816
 S1B  SI1 #1     S2B   15   19   15    0     113.608    108.681      4.927      0.419      0.816
 SI1  S1 #2      C1    19   15    1    0      96.890    102.069     -5.179      0.614      1.007
 SI1  S2 #3      C2    19   15    1    0      96.889    102.069     -5.180      0.614      1.007
 S1   C1 #4      H11   15    1    5    0     108.820    109.609     -0.789      0.008      0.576
 S1   C1 #4      H12   15    1    5    0     108.494    109.609     -1.115      0.016      0.576
 S1   C1 #4      C1B   15    1    1    0     111.400    107.397      4.003      0.254      0.743
 H11  C1 #4      H12    5    1    5    0     107.352    108.836     -1.484      0.025      0.516
 H11  C1 #4      C1B    5    1    1    0     110.648    110.549      0.099      0.000      0.636
 H12  C1 #4      C1B    5    1    1    0     110.012    110.549     -0.537      0.004      0.636
 S2   C2 #5      H21   15    1    5    0     108.819    109.609     -0.790      0.008      0.576
 S2   C2 #5      H22   15    1    5    0     108.493    109.609     -1.116      0.016      0.576
 S2   C2 #5      C2B   15    1    1    0     111.400    107.397      4.003      0.254      0.743
 H21  C2 #5      H22    5    1    5    0     107.350    108.836     -1.486      0.025      0.516
 H21  C2 #5      C2B    5    1    1    0     110.650    110.549      0.101      0.000      0.636
 H22  C2 #5      C2B    5    1    1    0     110.013    110.549     -0.536      0.004      0.636
 SI1  S1B #10    C1B   19   15    1    0      96.888    102.069     -5.181      0.614      1.007
 SI1  S2B #11    C2B   19   15    1    0      96.889    102.069     -5.180      0.614      1.007
 C1   C1B #12    S1B    1    1   15    0     111.400    107.397      4.003      0.254      0.743
 C1   C1B #12    H11B   1    1    5    0     110.649    110.549      0.100      0.000      0.636
 C1   C1B #12    H12B   1    1    5    0     110.012    110.549     -0.537      0.004      0.636
 S1B  C1B #12    H11B  15    1    5    0     108.820    109.609     -0.789      0.008      0.576
 S1B  C1B #12    H12B  15    1    5    0     108.493    109.609     -1.116      0.016      0.576
 H11B C1B #12    H12B   5    1    5    0     107.352    108.836     -1.484      0.025      0.516
 C2   C2B #13    S2B    1    1   15    0     111.400    107.397      4.003      0.254      0.743
 C2   C2B #13    H21B   1    1    5    0     110.650    110.549      0.101      0.000      0.636
 C2   C2B #13    H22B   1    1    5    0     110.013    110.549     -0.536      0.004      0.636
 S2B  C2B #13    H21B  15    1    5    0     108.819    109.609     -0.790      0.008      0.576
 S2B  C2B #13    H22B  15    1    5    0     108.493    109.609     -1.116      0.016      0.576
 H21B C2B #13    H22B   5    1    5    0     107.350    108.836     -1.486      0.025      0.516

     TOTAL ANGLE STRAIN ENERGY =     7.4919


 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   SI1 #1     S2    15   19   15    0     113.608      4.927     -0.035     -0.107      0.250
 S2   SI1 #1     S1    15   19   15    0     113.608      4.927     -0.035     -0.107      0.250
 S1   SI1 #1     S1B   15   19   15    0     101.282     -7.399     -0.035      0.161      0.250
 S1B  SI1 #1     S1    15   19   15    0     101.282     -7.399     -0.035      0.161      0.250
 S1   SI1 #1     S2B   15   19   15    0     113.823      5.142     -0.035     -0.112      0.250
 S2B  SI1 #1     S1    15   19   15    0     113.823      5.142     -0.035     -0.112      0.250
 S2   SI1 #1     S1B   15   19   15    0     113.819      5.138     -0.035     -0.112      0.250
 S1B  SI1 #1     S2    15   19   15    0     113.819      5.138     -0.035     -0.112      0.250
 S2   SI1 #1     S2B   15   19   15    0     101.282     -7.399     -0.035      0.161      0.250
 S2B  SI1 #1     S2    15   19   15    0     101.282     -7.399     -0.035      0.161      0.250
 S1B  SI1 #1     S2B   15   19   15    0     113.608      4.927     -0.035     -0.107      0.250
 S2B  SI1 #1     S1B   15   19   15    0     113.608      4.927     -0.035     -0.107      0.250
 SI1  S1 #2      C1    19   15    1    0      96.890     -5.179     -0.035      0.113      0.250
 C1   S1 #2      SI1    1   15   19    0      96.890     -5.179      0.025     -0.082      0.250
 SI1  S2 #3      C2    19   15    1    0      96.889     -5.180     -0.035      0.113      0.250
 C2   S2 #3      SI1    1   15   19    0      96.889     -5.180      0.025     -0.082      0.250
 S1   C1 #4      H11   15    1    5    0     108.820     -0.789      0.025     -0.013      0.255
 H11  C1 #4      S1     5    1   15    0     108.820     -0.789      0.003      0.000      0.018
 S1   C1 #4      H12   15    1    5    0     108.494     -1.115      0.025     -0.018      0.255
 H12  C1 #4      S1     5    1   15    0     108.494     -1.115      0.002      0.000      0.018
 S1   C1 #4      C1B   15    1    1    0     111.400      4.003      0.025      0.055      0.217
 C1B  C1 #4      S1     1    1   15    0     111.400      4.003      0.025      0.035      0.139
 H11  C1 #4      H12    5    1    5    0     107.352     -1.484      0.003     -0.001      0.115
 H12  C1 #4      H11    5    1    5    0     107.352     -1.484      0.002     -0.001      0.115
 H11  C1 #4      C1B    5    1    1    0     110.648      0.099      0.003      0.000      0.070
 C1B  C1 #4      H11    1    1    5    0     110.648      0.099      0.025      0.001      0.227
 H12  C1 #4      C1B    5    1    1    0     110.012     -0.537      0.002      0.000      0.070
 C1B  C1 #4      H12    1    1    5    0     110.012     -0.537      0.025     -0.008      0.227
 S2   C2 #5      H21   15    1    5    0     108.819     -0.790      0.025     -0.013      0.255
 H21  C2 #5      S2     5    1   15    0     108.819     -0.790      0.003      0.000      0.018
 S2   C2 #5      H22   15    1    5    0     108.493     -1.116      0.025     -0.018      0.255
 H22  C2 #5      S2     5    1   15    0     108.493     -1.116      0.002      0.000      0.018
 S2   C2 #5      C2B   15    1    1    0     111.400      4.003      0.025      0.055      0.217
 C2B  C2 #5      S2     1    1   15    0     111.400      4.003      0.025      0.035      0.139
 H21  C2 #5      H22    5    1    5    0     107.350     -1.486      0.003     -0.001      0.115
 H22  C2 #5      H21    5    1    5    0     107.350     -1.486      0.002     -0.001      0.115
 H21  C2 #5      C2B    5    1    1    0     110.650      0.101      0.003      0.000      0.070
 C2B  C2 #5      H21    1    1    5    0     110.650      0.101      0.025      0.001      0.227
 H22  C2 #5      C2B    5    1    1    0     110.013     -0.536      0.002      0.000      0.070
 C2B  C2 #5      H22    1    1    5    0     110.013     -0.536      0.025     -0.008      0.227
 SI1  S1B #10    C1B   19   15    1    0      96.888     -5.181     -0.035      0.113      0.250
 C1B  S1B #10    SI1    1   15   19    0      96.888     -5.181      0.025     -0.082      0.250
 SI1  S2B #11    C2B   19   15    1    0      96.889     -5.180     -0.035      0.113      0.250
 C2B  S2B #11    SI1    1   15   19    0      96.889     -5.180      0.025     -0.082      0.250
 C1   C1B #12    S1B    1    1   15    0     111.400      4.003      0.025      0.035      0.139
 S1B  C1B #12    C1    15    1    1    0     111.400      4.003      0.025      0.055      0.217
 C1   C1B #12    H11B   1    1    5    0     110.649      0.100      0.025      0.001      0.227
 H11B C1B #12    C1     5    1    1    0     110.649      0.100      0.003      0.000      0.070
 C1   C1B #12    H12B   1    1    5    0     110.012     -0.537      0.025     -0.008      0.227
 H12B C1B #12    C1     5    1    1    0     110.012     -0.537      0.002      0.000      0.070
 S1B  C1B #12    H11B  15    1    5    0     108.820     -0.789      0.025     -0.013      0.255
 H11B C1B #12    S1B    5    1   15    0     108.820     -0.789      0.003      0.000      0.018
 S1B  C1B #12    H12B  15    1    5    0     108.493     -1.116      0.025     -0.018      0.255
 H12B C1B #12    S1B    5    1   15    0     108.493     -1.116      0.002      0.000      0.018
 H11B C1B #12    H12B   5    1    5    0     107.352     -1.484      0.003     -0.001      0.115
 H12B C1B #12    H11B   5    1    5    0     107.352     -1.484      0.002     -0.001      0.115
 C2   C2B #13    S2B    1    1   15    0     111.400      4.003      0.025      0.035      0.139
 S2B  C2B #13    C2    15    1    1    0     111.400      4.003      0.025      0.055      0.217
 C2   C2B #13    H21B   1    1    5    0     110.650      0.101      0.025      0.001      0.227
 H21B C2B #13    C2     5    1    1    0     110.650      0.101      0.003      0.000      0.070
 C2   C2B #13    H22B   1    1    5    0     110.013     -0.536      0.025     -0.008      0.227
 H22B C2B #13    C2     5    1    1    0     110.013     -0.536      0.002      0.000      0.070
 S2B  C2B #13    H21B  15    1    5    0     108.819     -0.790      0.025     -0.013      0.255
 H21B C2B #13    S2B    5    1   15    0     108.819     -0.790      0.003      0.000      0.018
 S2B  C2B #13    H22B  15    1    5    0     108.493     -1.116      0.025     -0.018      0.255
 H22B C2B #13    S2B    5    1   15    0     108.493     -1.116      0.002      0.000      0.018
 H21B C2B #13    H22B   5    1    5    0     107.350     -1.486      0.003     -0.001      0.115
 H22B C2B #13    H21B   5    1    5    0     107.350     -1.486      0.002     -0.001      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.0919


 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
 ------------------------------------------------------------------------------------------------------
 SI1  S1 #2      C1 #4      H11      19  15   1   5     0     -83.727     0.135   0.000   0.000   0.400
 SI1  S1 #2      C1 #4      H12      19  15   1   5     0     159.770     0.102   0.000   0.000   0.400
 SI1  S1 #2      C1 #4      C1B      19  15   1   1     5      38.529     0.095   0.000   0.000   0.336
 SI1  S2 #3      C2 #5      H21      19  15   1   5     0     -83.731     0.136   0.000   0.000   0.400
 SI1  S2 #3      C2 #5      H22      19  15   1   5     0     159.769     0.102   0.000   0.000   0.400
 SI1  S2 #3      C2 #5      C2B      19  15   1   1     5      38.526     0.095   0.000   0.000   0.336
 SI1  S1B #10    C1B #12    C1       19  15   1   1     5      38.527     0.095   0.000   0.000   0.336
 SI1  S1B #10    C1B #12    H11B     19  15   1   5     0     -83.729     0.136   0.000   0.000   0.400
 SI1  S1B #10    C1B #12    H12B     19  15   1   5     0     159.768     0.102   0.000   0.000   0.400
 SI1  S2B #11    C2B #13    C2       19  15   1   1     5      38.529     0.095   0.000   0.000   0.336
 SI1  S2B #11    C2B #13    H21B     19  15   1   5     0     -83.729     0.136   0.000   0.000   0.400
 SI1  S2B #11    C2B #13    H22B     19  15   1   5     0     159.772     0.102   0.000   0.000   0.400
 S1   SI1 #1     S2 #3      C2       15  19  15   1     0    -134.078     0.222   0.000   0.000   0.255
 S1   SI1 #1     S1B #10    C1B      15  19  15   1     5     -11.620     0.232   0.000   0.000   0.255
 S1   SI1 #1     S2B #11    C2B      15  19  15   1     0     110.687     0.240   0.000   0.000   0.255
 S1   C1 #4      C1B #12    S1B      15   1   1  15     5     -54.443    -0.340   0.200  -0.800   1.500
 S1   C1 #4      C1B #12    H11B     15   1   1   5     0      66.752     0.264   1.142  -0.644   0.367
 S1   C1 #4      C1B #12    H12B     15   1   1   5     0    -174.794     0.004   1.142  -0.644   0.367
 S2   SI1 #1     S1 #2      C1       15  19  15   1     0    -134.075     0.222   0.000   0.000   0.255
 S2   SI1 #1     S1B #10    C1B      15  19  15   1     0     110.687     0.240   0.000   0.000   0.255
 S2   SI1 #1     S2B #11    C2B      15  19  15   1     5     -11.622     0.232   0.000   0.000   0.255
 S2   C2 #5      C2B #13    S2B      15   1   1  15     5     -54.443    -0.340   0.200  -0.800   1.500
 S2   C2 #5      C2B #13    H21B     15   1   1   5     0      66.753     0.264   1.142  -0.644   0.367
 S2   C2 #5      C2B #13    H22B     15   1   1   5     0    -174.795     0.004   1.142  -0.644   0.367
 C1   S1 #2      SI1 #1     S1B       1  15  19  15     5     -11.622     0.232   0.000   0.000   0.255
 C1   S1 #2      SI1 #1     S2B       1  15  19  15     0     110.687     0.240   0.000   0.000   0.255
 C2   S2 #3      SI1 #1     S1B       1  15  19  15     0     110.687     0.240   0.000   0.000   0.255
 C2   S2 #3      SI1 #1     S2B       1  15  19  15     5     -11.619     0.232   0.000   0.000   0.255
 H11  C1 #4      C1B #12    S1B       5   1   1  15     0      66.752     0.264   1.142  -0.644   0.367
 H11  C1 #4      C1B #12    H11B      5   1   1   5     0    -172.053    -0.012   0.284  -1.386   0.314
 H11  C1 #4      C1B #12    H12B      5   1   1   5     0     -53.599    -0.663   0.284  -1.386   0.314
 H12  C1 #4      C1B #12    S1B       5   1   1  15     0    -174.795     0.004   1.142  -0.644   0.367
 H12  C1 #4      C1B #12    H11B      5   1   1   5     0     -53.600    -0.663   0.284  -1.386   0.314
 H12  C1 #4      C1B #12    H12B      5   1   1   5     0      64.854    -0.928   0.284  -1.386   0.314
 H21  C2 #5      C2B #13    S2B       5   1   1  15     0      66.752     0.264   1.142  -0.644   0.367
 H21  C2 #5      C2B #13    H21B      5   1   1   5     0    -172.053    -0.012   0.284  -1.386   0.314
 H21  C2 #5      C2B #13    H22B      5   1   1   5     0     -53.600    -0.663   0.284  -1.386   0.314
 H22  C2 #5      C2B #13    S2B       5   1   1  15     0    -174.795     0.004   1.142  -0.644   0.367
 H22  C2 #5      C2B #13    H21B      5   1   1   5     0     -53.599    -0.663   0.284  -1.386   0.314
 H22  C2 #5      C2B #13    H22B      5   1   1   5     0      64.853    -0.928   0.284  -1.386   0.314
 S1B  SI1 #1     S2B #11    C2B      15  19  15   1     0    -134.075     0.222   0.000   0.000   0.255
 S2B  SI1 #1     S1B #10    C1B      15  19  15   1     0    -134.078     0.222   0.000   0.000   0.255

   TOTAL TORSION STRAIN ENERGY =    -0.0310


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

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
   -41.644     2.040     8.736    -6.696   -43.684     0.000

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C1 #4      S2 #3       4.693   -0.091    0.028   -0.120   -6.763  4.180  0.128 
 C2 #5      S1 #2       4.693   -0.091    0.028   -0.120   -6.763  4.180  0.128 
 H11 #6     SI1 #1      3.307    0.356    0.717   -0.360    0.000  4.290  0.033 
 H12 #7     SI1 #1      3.932   -0.018    0.099   -0.118    0.000  4.290  0.033 
 H21 #8     SI1 #1      3.307    0.356    0.716   -0.360    0.000  4.290  0.033 
 H22 #9     SI1 #1      3.932   -0.018    0.099   -0.118    0.000  4.290  0.033 
 S1B #10    C2 #5       4.433   -0.114    0.060   -0.174   -7.156  4.180  0.128 
 S1B #10    H11 #6      3.045    0.439    0.904   -0.465    0.000  3.929  0.044 
 S1B #10    H12 #7      3.753   -0.041    0.079   -0.120    0.000  3.929  0.044 
 S1B #10    H21 #8      4.301   -0.035    0.014   -0.049    0.000  3.929  0.044 
 S2B #11    C1 #4       4.433   -0.114    0.060   -0.174   -7.156  4.180  0.128 
 S2B #11    H11 #6      4.301   -0.035    0.014   -0.049    0.000  3.929  0.044 
 S2B #11    H21 #8      3.045    0.439    0.904   -0.465    0.000  3.929  0.044 
 S2B #11    H22 #9      3.753   -0.041    0.079   -0.120    0.000  3.929  0.044 
 C1B #12    S2 #3       4.433   -0.114    0.060   -0.174   -7.156  4.180  0.128 
 C1B #12    S2B #11     4.693   -0.091    0.028   -0.120   -6.763  4.180  0.128 
 C2B #13    S1 #2       4.433   -0.114    0.060   -0.174   -7.156  4.180  0.128 
 C2B #13    S1B #10     4.693   -0.091    0.028   -0.120   -6.763  4.180  0.128 
 H11B #14   SI1 #1      3.307    0.356    0.716   -0.360    0.000  4.290  0.033 
 H11B #14   S1 #2       3.045    0.439    0.904   -0.465    0.000  3.929  0.044 
 H11B #14   S2 #3       4.301   -0.035    0.014   -0.049    0.000  3.929  0.044 
 H11B #14   H11 #6      3.084   -0.020    0.013   -0.034    0.000  2.970  0.022 
 H11B #14   H12 #7      2.474    0.057    0.199   -0.141    0.000  2.970  0.022 
 H12B #15   SI1 #1      3.932   -0.018    0.099   -0.118    0.000  4.290  0.033 
 H12B #15   S1 #2       3.753   -0.041    0.079   -0.120    0.000  3.929  0.044 
 H12B #15   H11 #6      2.474    0.057    0.199   -0.141    0.000  2.970  0.022 
 H12B #15   H12 #7      2.535    0.030    0.150   -0.121    0.000  2.970  0.022 
 H21B #16   SI1 #1      3.307    0.356    0.716   -0.360    0.000  4.290  0.033 
 H21B #16   S1 #2       4.301   -0.035    0.014   -0.049    0.000  3.929  0.044 
 H21B #16   S2 #3       3.045    0.439    0.904   -0.465    0.000  3.929  0.044 
 H21B #16   H21 #8      3.084   -0.020    0.013   -0.034    0.000  2.970  0.022 
 H21B #16   H22 #9      2.474    0.057    0.199   -0.141    0.000  2.970  0.022 
 H22B #17   SI1 #1      3.932   -0.018    0.099   -0.118    0.000  4.290  0.033 
 H22B #17   S2 #3       3.753   -0.041    0.079   -0.120    0.000  3.929  0.044 
 H22B #17   H21 #8      2.474    0.057    0.199   -0.141    0.000  2.970  0.022 
 H22B #17   H22 #9      2.535    0.029    0.150   -0.121    0.000  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


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

 New Subject Molecule:
                                                                       9832115521

 
 
 New Structure Name/Conformational Index: DAPSUO03

 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>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 S1 #1        18    O1 #2        32    O2 #3        32    N1 #4        40
 N2 #5        40    C1 #6        37    C2 #7        37    C3 #8        37
 C4 #9        37    C5 #10       37    C6 #11       37    C7 #12       37
 C8 #13       37    C9 #14       37    C10 #15      37    C11 #16      37
 C12 #17      37    H1 #18        5    H2 #19        5    H3 #20        5
 H4 #21        5    H5 #22        5    H6 #23        5    H7 #24        5
 H8 #25        5    H9 #26       28    H10 #27      28    H11 #28      28
 H12 #29      28
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 S1 #1       SO2    O1 #2       O2S    O2 #3       O2S    N1 #4       NC=C
 N2 #5       NC=C   C1 #6       CB     C2 #7       CB     C3 #8       CB  
 C4 #9       CB     C5 #10      CB     C6 #11      CB     C7 #12      CB  
 C8 #13      CB     C9 #14      CB     C10 #15     CB     C11 #16     CB  
 C12 #17     CB     H1 #18      HC     H2 #19      HC     H3 #20      HC  
 H4 #21      HC     H5 #22      HC     H6 #23      HC     H7 #24      HC  
 H8 #25      HC     H9 #26      HNCC   H10 #27     HNCC   H11 #28     HNCC
 H12 #29     HNCC
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 S1 #1      1.318    O1 #2     -0.650    O2 #3     -0.650    N1 #4     -0.900
 N2 #5     -0.900    C1 #6     -0.009    C2 #7     -0.150    C3 #8     -0.150
 C4 #9      0.100    C5 #10    -0.150    C6 #11    -0.150    C7 #12    -0.009
 C8 #13    -0.150    C9 #14    -0.150    C10 #15    0.100    C11 #16   -0.150
 C12 #17   -0.150    H1 #18     0.150    H2 #19     0.150    H3 #20     0.150
 H4 #21     0.150    H5 #22     0.150    H6 #23     0.150    H7 #24     0.150
 H8 #25     0.150    H9 #26     0.400    H10 #27    0.400    H11 #28    0.400
 H12 #29    0.400
 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      0.000
 N2 #5      0.000    C1 #6      0.000    C2 #7      0.000    C3 #8      0.000
 C4 #9      0.000    C5 #10     0.000    C6 #11     0.000    C7 #12     0.000
 C8 #13     0.000    C9 #14     0.000    C10 #15    0.000    C11 #16    0.000
 C12 #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
 H12 #29    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     65.72509
 
 Bond Stretching          2.59414
 Angle Bending            5.17474
 Out-of-Plane Bending     1.52683
 Stretch-Bend             0.33538
 Bond Torsion
     Rotatable Bonds      6.17341
     Ring Bonds           1.17767
     Total Torsion        7.35108
 Nonbonded
     vdW Repulsion       62.79185
     vdW Attraction     -31.52646
     Net vdW             31.26539
 Electrostatic           17.47754
 
     RMS gradient =  2.17E-02 Kcal/A
 OPTIMOL>  # anal
 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      1.452    1.450    0.002     0.004    10.748
 S1 #1      O2 #3         18   32     0      1.452    1.450    0.002     0.003    10.748
 S1 #1      C1 #6         18   37     0      1.778    1.770    0.008     0.015     3.281
 S1 #1      C7 #12        18   37     0      1.778    1.770    0.008     0.015     3.281
 N1 #4      C4 #9         40   37     0      1.398    1.398    0.000     0.000     6.168
 N1 #4      H9 #26        40   28     0      1.015    1.018   -0.003     0.004     6.576
 N1 #4      H10 #27       40   28     0      1.015    1.018   -0.003     0.004     6.576
 N2 #5      C10 #15       40   37     0      1.398    1.398    0.000     0.000     6.168
 N2 #5      H11 #28       40   28     0      1.015    1.018   -0.003     0.004     6.576
 N2 #5      H12 #29       40   28     0      1.015    1.018   -0.003     0.004     6.576
 C1 #6      C2 #7         37   37     0      1.395    1.374    0.021     0.177     5.573
 C1 #6      C6 #11        37   37     0      1.396    1.374    0.022     0.186     5.573
 C2 #7      C3 #8         37   37     0      1.397    1.374    0.023     0.211     5.573
 C2 #7      H1 #18        37    5     0      1.088    1.084    0.004     0.005     5.306
 C3 #8      C4 #9         37   37     0      1.399    1.374    0.025     0.237     5.573
 C3 #8      H2 #19        37    5     0      1.087    1.084    0.003     0.004     5.306
 C4 #9      C5 #10        37   37     0      1.399    1.374    0.025     0.234     5.573
 C5 #10     C6 #11        37   37     0      1.397    1.374    0.023     0.208     5.573
 C5 #10     H3 #20        37    5     0      1.087    1.084    0.003     0.004     5.306
 C6 #11     H4 #21        37    5     0      1.087    1.084    0.003     0.005     5.306
 C7 #12     C8 #13        37   37     0      1.396    1.374    0.022     0.185     5.573
 C7 #12     C12 #17       37   37     0      1.395    1.374    0.021     0.178     5.573
 C8 #13     C9 #14        37   37     0      1.397    1.374    0.023     0.208     5.573
 C8 #13     H5 #22        37    5     0      1.088    1.084    0.004     0.005     5.306
 C9 #14     C10 #15       37   37     0      1.399    1.374    0.025     0.234     5.573
 C9 #14     H6 #23        37    5     0      1.087    1.084    0.003     0.004     5.306
 C10 #15    C11 #16       37   37     0      1.399    1.374    0.025     0.236     5.573
 C11 #16    C12 #17       37   37     0      1.397    1.374    0.023     0.211     5.573
 C11 #16    H7 #24        37    5     0      1.087    1.084    0.003     0.004     5.306
 C12 #17    H8 #25        37    5     0      1.088    1.084    0.004     0.005     5.306

      TOTAL BOND STRAIN ENERGY =     2.5941


 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     120.317    120.924     -0.607      0.013      1.569
 O1   S1 #1      C1    32   18   37    0     107.114    105.280      1.834      0.109      1.497
 O1   S1 #1      C7    32   18   37    0     107.781    105.280      2.501      0.202      1.497
 O2   S1 #1      C1    32   18   37    0     107.782    105.280      2.502      0.202      1.497
 O2   S1 #1      C7    32   18   37    0     107.115    105.280      1.835      0.109      1.497
 C1   S1 #1      C7    37   18   37    0     105.894    104.380      1.514      0.058      1.157
 C4   N1 #4      H9    37   40   28    0     114.269    110.288      3.981      0.224      0.662
 C4   N1 #4      H10   37   40   28    0     114.262    110.288      3.974      0.223      0.662
 H9   N1 #4      H10   28   40   28    0     112.409    109.160      3.249      0.127      0.560
 C10  N2 #5      H11   37   40   28    0     114.258    110.288      3.970      0.222      0.662
 C10  N2 #5      H12   37   40   28    0     114.272    110.288      3.984      0.224      0.662
 H11  N2 #5      H12   28   40   28    0     112.410    109.160      3.250      0.127      0.560
 S1   C1 #6      C2    18   37   37    0     119.990    113.991      5.999      0.778      1.029
 S1   C1 #6      C6    18   37   37    0     119.414    113.991      5.423      0.638      1.029
 C2   C1 #6      C6    37   37   37    0     120.551    119.977      0.574      0.005      0.669
 C1   C2 #7      C3    37   37   37    0     119.370    119.977     -0.607      0.005      0.669
 C1   C2 #7      H1    37   37    5    0     121.093    120.571      0.522      0.003      0.563
 C3   C2 #7      H1    37   37    5    0     119.527    120.571     -1.044      0.014      0.563
 C2   C3 #8      C4    37   37   37    0     120.848    119.977      0.871      0.011      0.669
 C2   C3 #8      H2    37   37    5    0     119.029    120.571     -1.542      0.030      0.563
 C4   C3 #8      H2    37   37    5    0     120.122    120.571     -0.449      0.002      0.563
 N1   C4 #9      C3    40   37   37    0     120.153    121.633     -1.480      0.051      1.045
 N1   C4 #9      C5    40   37   37    0     120.158    121.633     -1.475      0.050      1.045
 C3   C4 #9      C5    37   37   37    0     118.797    119.977     -1.179      0.021      0.669
 C4   C5 #10     C6    37   37   37    0     120.827    119.977      0.850      0.011      0.669
 C4   C5 #10     H3    37   37    5    0     120.118    120.571     -0.453      0.003      0.563
 C6   C5 #10     H3    37   37    5    0     119.054    120.571     -1.517      0.029      0.563
 C1   C6 #11     C5    37   37   37    0     119.389    119.977     -0.588      0.005      0.669
 C1   C6 #11     H4    37   37    5    0     120.983    120.571      0.412      0.002      0.563
 C5   C6 #11     H4    37   37    5    0     119.614    120.571     -0.957      0.011      0.563
 S1   C7 #12     C8    18   37   37    0     119.414    113.991      5.423      0.638      1.029
 S1   C7 #12     C12   18   37   37    0     119.991    113.991      6.000      0.778      1.029
 C8   C7 #12     C12   37   37   37    0     120.550    119.977      0.573      0.005      0.669
 C7   C8 #13     C9    37   37   37    0     119.393    119.977     -0.584      0.005      0.669
 C7   C8 #13     H5    37   37    5    0     120.983    120.571      0.412      0.002      0.563
 C9   C8 #13     H5    37   37    5    0     119.611    120.571     -0.960      0.011      0.563
 C8   C9 #14     C10   37   37   37    0     120.822    119.977      0.845      0.010      0.669
 C8   C9 #14     H6    37   37    5    0     119.059    120.571     -1.512      0.029      0.563
 C10  C9 #14     H6    37   37    5    0     120.118    120.571     -0.453      0.003      0.563
 N2   C10 #15    C9    40   37   37    0     120.153    121.633     -1.480      0.051      1.045
 N2   C10 #15    C11   40   37   37    0     120.155    121.633     -1.478      0.051      1.045
 C9   C10 #15    C11   37   37   37    0     118.801    119.977     -1.176      0.020      0.669
 C10  C11 #16    C12   37   37   37    0     120.847    119.977      0.870      0.011      0.669
 C10  C11 #16    H7    37   37    5    0     120.123    120.571     -0.448      0.002      0.563
 C12  C11 #16    H7    37   37    5    0     119.030    120.571     -1.541      0.030      0.563
 C7   C12 #17    C11   37   37   37    0     119.369    119.977     -0.608      0.005      0.669
 C7   C12 #17    H8    37   37    5    0     121.093    120.571      0.522      0.003      0.563
 C11  C12 #17    H8    37   37    5    0     119.528    120.571     -1.043      0.014      0.563

     TOTAL ANGLE STRAIN ENERGY =     5.1747


 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     120.317     -0.607      0.002     -0.001      0.404
 O2   S1 #1      O1    32   18   32    0     120.317     -0.607      0.002     -0.001      0.404
 O1   S1 #1      C1    32   18   37    0     107.114      1.834      0.002      0.003      0.300
 C1   S1 #1      O1    37   18   32    0     107.114      1.834      0.008      0.011      0.300
 O1   S1 #1      C7    32   18   37    0     107.781      2.501      0.002      0.004      0.300
 C7   S1 #1      O1    37   18   32    0     107.781      2.501      0.008      0.015      0.300
 O2   S1 #1      C1    32   18   37    0     107.782      2.502      0.002      0.004      0.300
 C1   S1 #1      O2    37   18   32    0     107.782      2.502      0.008      0.015      0.300
 O2   S1 #1      C7    32   18   37    0     107.115      1.835      0.002      0.003      0.300
 C7   S1 #1      O2    37   18   32    0     107.115      1.835      0.008      0.011      0.300
 C1   S1 #1      C7    37   18   37    0     105.894      1.514      0.008      0.009      0.300
 C7   S1 #1      C1    37   18   37    0     105.894      1.514      0.008      0.009      0.300
 C4   N1 #4      H9    37   40   28    0     114.269      3.981      0.000      0.001      0.423
 H9   N1 #4      C4    28   40   37    0     114.269      3.981     -0.003     -0.005      0.186
 C4   N1 #4      H10   37   40   28    0     114.262      3.974      0.000      0.001      0.423
 H10  N1 #4      C4    28   40   37    0     114.262      3.974     -0.003     -0.005      0.186
 H9   N1 #4      H10   28   40   28    0     112.409      3.249     -0.003     -0.002      0.094
 H10  N1 #4      H9    28   40   28    0     112.409      3.249     -0.003     -0.002      0.094
 C10  N2 #5      H11   37   40   28    0     114.258      3.970      0.000      0.001      0.423
 H11  N2 #5      C10   28   40   37    0     114.258      3.970     -0.003     -0.005      0.186
 C10  N2 #5      H12   37   40   28    0     114.272      3.984      0.000      0.001      0.423
 H12  N2 #5      C10   28   40   37    0     114.272      3.984     -0.003     -0.005      0.186
 H11  N2 #5      H12   28   40   28    0     112.410      3.250     -0.003     -0.002      0.094
 H12  N2 #5      H11   28   40   28    0     112.410      3.250     -0.003     -0.002      0.094
 S1   C1 #6      C2    18   37   37    0     119.990      5.999      0.008      0.061      0.500
 C2   C1 #6      S1    37   37   18    0     119.990      5.999      0.021      0.097      0.300
 S1   C1 #6      C6    18   37   37    0     119.414      5.423      0.008      0.055      0.500
 C6   C1 #6      S1    37   37   18    0     119.414      5.423      0.022      0.090      0.300
 C2   C1 #6      C6    37   37   37    0     120.551      0.574      0.021     -0.013     -0.411
 C6   C1 #6      C2    37   37   37    0     120.551      0.574      0.022     -0.013     -0.411
 C1   C2 #7      C3    37   37   37    0     119.370     -0.607      0.021      0.013     -0.411
 C3   C2 #7      C1    37   37   37    0     119.370     -0.607      0.023      0.015     -0.411
 C1   C2 #7      H1    37   37    5    0     121.093      0.522      0.021      0.007      0.250
 H1   C2 #7      C1     5   37   37    0     121.093      0.522      0.004      0.001      0.279
 C3   C2 #7      H1    37   37    5    0     119.527     -1.044      0.023     -0.015      0.250
 H1   C2 #7      C3     5   37   37    0     119.527     -1.044      0.004     -0.003      0.279
 C2   C3 #8      C4    37   37   37    0     120.848      0.871      0.023     -0.021     -0.411
 C4   C3 #8      C2    37   37   37    0     120.848      0.871      0.025     -0.022     -0.411
 C2   C3 #8      H2    37   37    5    0     119.029     -1.542      0.023     -0.023      0.250
 H2   C3 #8      C2     5   37   37    0     119.029     -1.542      0.003     -0.004      0.279
 C4   C3 #8      H2    37   37    5    0     120.122     -0.449      0.025     -0.007      0.250
 H2   C3 #8      C4     5   37   37    0     120.122     -0.449      0.003     -0.001      0.279
 N1   C4 #9      C3    40   37   37    0     120.153     -1.480      0.000     -0.001      0.901
 C3   C4 #9      N1    37   37   40    0     120.153     -1.480      0.025     -0.040      0.429
 N1   C4 #9      C5    40   37   37    0     120.158     -1.475      0.000     -0.001      0.901
 C5   C4 #9      N1    37   37   40    0     120.158     -1.475      0.025     -0.039      0.429
 C3   C4 #9      C5    37   37   37    0     118.797     -1.179      0.025      0.030     -0.411
 C5   C4 #9      C3    37   37   37    0     118.797     -1.179      0.025      0.030     -0.411
 C4   C5 #10     C6    37   37   37    0     120.827      0.850      0.025     -0.022     -0.411
 C6   C5 #10     C4    37   37   37    0     120.827      0.850      0.023     -0.020     -0.411
 C4   C5 #10     H3    37   37    5    0     120.118     -0.453      0.025     -0.007      0.250
 H3   C5 #10     C4     5   37   37    0     120.118     -0.453      0.003     -0.001      0.279
 C6   C5 #10     H3    37   37    5    0     119.054     -1.517      0.023     -0.022      0.250
 H3   C5 #10     C6     5   37   37    0     119.054     -1.517      0.003     -0.004      0.279
 C1   C6 #11     C5    37   37   37    0     119.389     -0.588      0.022      0.013     -0.411
 C5   C6 #11     C1    37   37   37    0     119.389     -0.588      0.023      0.014     -0.411
 C1   C6 #11     H4    37   37    5    0     120.983      0.412      0.022      0.006      0.250
 H4   C6 #11     C1     5   37   37    0     120.983      0.412      0.003      0.001      0.279
 C5   C6 #11     H4    37   37    5    0     119.614     -0.957      0.023     -0.014      0.250
 H4   C6 #11     C5     5   37   37    0     119.614     -0.957      0.003     -0.002      0.279
 S1   C7 #12     C8    18   37   37    0     119.414      5.423      0.008      0.055      0.500
 C8   C7 #12     S1    37   37   18    0     119.414      5.423      0.022      0.090      0.300
 S1   C7 #12     C12   18   37   37    0     119.991      6.000      0.008      0.061      0.500
 C12  C7 #12     S1    37   37   18    0     119.991      6.000      0.021      0.097      0.300
 C8   C7 #12     C12   37   37   37    0     120.550      0.573      0.022     -0.013     -0.411
 C12  C7 #12     C8    37   37   37    0     120.550      0.573      0.021     -0.013     -0.411
 C7   C8 #13     C9    37   37   37    0     119.393     -0.584      0.022      0.013     -0.411
 C9   C8 #13     C7    37   37   37    0     119.393     -0.584      0.023      0.014     -0.411
 C7   C8 #13     H5    37   37    5    0     120.983      0.412      0.022      0.006      0.250
 H5   C8 #13     C7     5   37   37    0     120.983      0.412      0.004      0.001      0.279
 C9   C8 #13     H5    37   37    5    0     119.611     -0.960      0.023     -0.014      0.250
 H5   C8 #13     C9     5   37   37    0     119.611     -0.960      0.004     -0.002      0.279
 C8   C9 #14     C10   37   37   37    0     120.822      0.845      0.023     -0.020     -0.411
 C10  C9 #14     C8    37   37   37    0     120.822      0.845      0.025     -0.022     -0.411
 C8   C9 #14     H6    37   37    5    0     119.059     -1.512      0.023     -0.022      0.250
 H6   C9 #14     C8     5   37   37    0     119.059     -1.512      0.003     -0.004      0.279
 C10  C9 #14     H6    37   37    5    0     120.118     -0.453      0.025     -0.007      0.250
 H6   C9 #14     C10    5   37   37    0     120.118     -0.453      0.003     -0.001      0.279
 N2   C10 #15    C9    40   37   37    0     120.153     -1.480      0.000     -0.001      0.901
 C9   C10 #15    N2    37   37   40    0     120.153     -1.480      0.025     -0.040      0.429
 N2   C10 #15    C11   40   37   37    0     120.155     -1.478      0.000     -0.001      0.901
 C11  C10 #15    N2    37   37   40    0     120.155     -1.478      0.025     -0.040      0.429
 C9   C10 #15    C11   37   37   37    0     118.801     -1.176      0.025      0.030     -0.411
 C11  C10 #15    C9    37   37   37    0     118.801     -1.176      0.025      0.030     -0.411
 C10  C11 #16    C12   37   37   37    0     120.847      0.870      0.025     -0.022     -0.411
 C12  C11 #16    C10   37   37   37    0     120.847      0.870      0.023     -0.021     -0.411
 C10  C11 #16    H7    37   37    5    0     120.123     -0.448      0.025     -0.007      0.250
 H7   C11 #16    C10    5   37   37    0     120.123     -0.448      0.003     -0.001      0.279
 C12  C11 #16    H7    37   37    5    0     119.030     -1.541      0.023     -0.023      0.250
 H7   C11 #16    C12    5   37   37    0     119.030     -1.541      0.003     -0.004      0.279
 C7   C12 #17    C11   37   37   37    0     119.369     -0.608      0.021      0.013     -0.411
 C11  C12 #17    C7    37   37   37    0     119.369     -0.608      0.023      0.015     -0.411
 C7   C12 #17    H8    37   37    5    0     121.093      0.522      0.021      0.007      0.250
 H8   C12 #17    C7     5   37   37    0     121.093      0.522      0.004      0.001      0.279
 C11  C12 #17    H8    37   37    5    0     119.528     -1.043      0.023     -0.015      0.250
 H8   C12 #17    C11    5   37   37    0     119.528     -1.043      0.004     -0.003      0.279

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.3354


 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   N1   H9   H10 #27       37 40 28 28        43.108       0.163      0.004
 C4   N1   H10  H9 #26        37 40 28 28       -43.105       0.163      0.004
 H9   N1   H10  C4 #9         28 40 28 37        42.366       0.157      0.004
 C10  N2   H11  H12 #29       37 40 28 28       -43.104       0.163      0.004
 C10  N2   H12  H11 #28       37 40 28 28        43.110       0.163      0.004
 H11  N2   H12  C10 #15       28 40 28 37       -42.367       0.157      0.004
 S1   C1   C2   C6 #11        18 37 37 37         2.123       0.003      0.035
 S1   C1   C6   C2 #7         18 37 37 37        -2.111       0.003      0.035
 C2   C1   C6   S1 #1         37 37 37 18         2.135       0.003      0.035
 C1   C2   C3   H1 #18        37 37 37  5        -1.012       0.000      0.015
 C1   C2   H1   C3 #8         37 37  5 37         1.029       0.000      0.015
 C3   C2   H1   C1 #6         37 37  5 37        -1.013       0.000      0.015
 C2   C3   C4   H2 #19        37 37 37  5        -0.335       0.000      0.015
 C2   C3   H2   C4 #9         37 37  5 37         0.329       0.000      0.015
 C4   C3   H2   C2 #7         37 37  5 37        -0.333       0.000      0.015
 N1   C4   C3   C5 #10        40 37 37 37        -9.441       0.090      0.046
 N1   C4   C5   C3 #8         40 37 37 37         9.442       0.090      0.046
 C3   C4   C5   N1 #4         37 37 37 40        -9.315       0.087      0.046
 C4   C5   C6   H3 #20        37 37 37  5        -0.365       0.000      0.015
 C4   C5   H3   C6 #11        37 37  5 37         0.362       0.000      0.015
 C6   C5   H3   C4 #9         37 37  5 37        -0.358       0.000      0.015
 C1   C6   C5   H4 #21        37 37 37  5         1.127       0.000      0.015
 C1   C6   H4   C5 #10        37 37  5 37        -1.145       0.000      0.015
 C5   C6   H4   C1 #6         37 37  5 37         1.129       0.000      0.015
 S1   C7   C8   C12 #17       18 37 37 37        -2.110       0.003      0.035
 S1   C7   C12  C8 #13        18 37 37 37         2.122       0.003      0.035
 C8   C7   C12  S1 #1         37 37 37 18        -2.134       0.003      0.035
 C7   C8   C9   H5 #22        37 37 37  5         1.128       0.000      0.015
 C7   C8   H5   C9 #14        37 37  5 37        -1.147       0.000      0.015
 C9   C8   H5   C7 #12        37 37  5 37         1.131       0.000      0.015
 C8   C9   C10  H6 #23        37 37 37  5         0.362       0.000      0.015
 C8   C9   H6   C10 #15       37 37  5 37        -0.355       0.000      0.015
 C10  C9   H6   C8 #13        37 37  5 37         0.359       0.000      0.015
 N2   C10  C9   C11 #16       40 37 37 37         9.440       0.090      0.046
 N2   C10  C11  C9 #14        40 37 37 37        -9.440       0.090      0.046
 C9   C10  C11  N2 #5         37 37 37 40         9.314       0.087      0.046
 C10  C11  C12  H7 #24        37 37 37  5         0.333       0.000      0.015
 C10  C11  H7   C12 #17       37 37  5 37        -0.331       0.000      0.015
 C12  C11  H7   C10 #15       37 37  5 37         0.327       0.000      0.015
 C7   C12  C11  H8 #25        37 37 37  5        -1.016       0.000      0.015
 C7   C12  H8   C11 #16       37 37  5 37         1.033       0.000      0.015
 C11  C12  H8   C7 #12        37 37  5 37        -1.017       0.000      0.015

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     1.5268


 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 #6      C2 #7      C3       18  37  37  37     0    -179.457     0.001   0.000   7.000   0.000
 S1   C1 #6      C2 #7      H1       18  37  37   5     0      -0.639     0.001   0.000   7.000   0.000
 S1   C1 #6      C6 #11     C5       18  37  37  37     0     179.473     0.001   0.000   7.000   0.000
 S1   C1 #6      C6 #11     H4       18  37  37   5     0       0.787     0.001   0.000   7.000   0.000
 S1   C7 #12     C8 #13     C9       18  37  37  37     0     179.470     0.001   0.000   7.000   0.000
 S1   C7 #12     C8 #13     H5       18  37  37   5     0       0.786     0.001   0.000   7.000   0.000
 S1   C7 #12     C12 #17    C11      18  37  37  37     0    -179.455     0.001   0.000   7.000   0.000
 S1   C7 #12     C12 #17    H8       18  37  37   5     0      -0.641     0.001   0.000   7.000   0.000
 O1   S1 #1      C1 #6      C2       32  18  37  37     0     144.796    -0.724  -0.173  -0.965  -0.610
 O1   S1 #1      C1 #6      C6       32  18  37  37     0     -32.767    -0.703  -0.173  -0.965  -0.610
 O1   S1 #1      C7 #12     C8       32  18  37  37     0    -163.567    -0.187  -0.173  -0.965  -0.610
 O1   S1 #1      C7 #12     C12      32  18  37  37     0      13.997    -0.759  -0.173  -0.965  -0.610
 O2   S1 #1      C1 #6      C2       32  18  37  37     0      13.997    -0.759  -0.173  -0.965  -0.610
 O2   S1 #1      C1 #6      C6       32  18  37  37     0    -163.566    -0.187  -0.173  -0.965  -0.610
 O2   S1 #1      C7 #12     C8       32  18  37  37     0     -32.767    -0.703  -0.173  -0.965  -0.610
 O2   S1 #1      C7 #12     C12      32  18  37  37     0     144.797    -0.724  -0.173  -0.965  -0.610
 N1   C4 #9      C3 #8      C2       40  37  37  37     0     174.210     0.071   0.000   7.000   0.000
 N1   C4 #9      C3 #8      H2       40  37  37   5     0      -5.402     0.062   0.000   7.000   0.000
 N1   C4 #9      C5 #10     C6       40  37  37  37     0    -174.208     0.071   0.000   7.000   0.000
 N1   C4 #9      C5 #10     H3       40  37  37   5     0       5.371     0.061   0.000   7.000   0.000
 N2   C10 #15    C9 #14     C8       40  37  37  37     0    -174.211     0.071   0.000   7.000   0.000
 N2   C10 #15    C9 #14     H6       40  37  37   5     0       5.371     0.061   0.000   7.000   0.000
 N2   C10 #15    C11 #16    C12      40  37  37  37     0     174.213     0.071   0.000   7.000   0.000
 N2   C10 #15    C11 #16    H7       40  37  37   5     0      -5.402     0.062   0.000   7.000   0.000
 C1   S1 #1      C7 #12     C8       37  18  37  37     0      82.063    -1.267   0.000  -1.200  -0.300
 C1   S1 #1      C7 #12     C12      37  18  37  37     0    -100.373    -1.389   0.000  -1.200  -0.300
 C1   C2 #7      C3 #8      C4       37  37  37  37     0      -1.589     0.005   0.000   7.000   0.000
 C1   C2 #7      C3 #8      H2       37  37  37   5     0     178.028     0.008   0.000   7.000   0.000
 C1   C6 #11     C5 #10     C4       37  37  37  37     0       1.587     0.005   0.000   7.000   0.000
 C1   C6 #11     C5 #10     H3       37  37  37   5     0    -177.996     0.009   0.000   7.000   0.000
 C2   C1 #6      S1 #1      C7       37  37  18  37     0    -100.376    -1.389   0.000  -1.200  -0.300
 C2   C1 #6      C6 #11     C5       37  37  37  37     0       1.924     0.008   0.000   7.000   0.000
 C2   C1 #6      C6 #11     H4       37  37  37   5     0    -176.762     0.022   0.000   7.000   0.000
 C2   C3 #8      C4 #9      C5       37  37  37  37     0       4.998     0.053   0.000   7.000   0.000
 C3   C2 #7      C1 #6      C6       37  37  37  37     0      -1.923     0.008   0.000   7.000   0.000
 C3   C4 #9      N1 #4      H9       37  37  40  28     0     161.154     1.046   0.715   2.628   3.355
 C3   C4 #9      N1 #4      H10      37  37  40  28     0      29.709     3.017   0.715   2.628   3.355
 C3   C4 #9      C5 #10     C6       37  37  37  37     0      -4.997     0.053   0.000   7.000   0.000
 C3   C4 #9      C5 #10     H3       37  37  37   5     0     174.582     0.062   0.000   7.000   0.000
 C4   C3 #8      C2 #7      H1       37  37  37   5     0     179.574     0.000   0.000   7.000   0.000
 C4   C5 #10     C6 #11     H4       37  37  37   5     0    -179.708     0.000   0.000   7.000   0.000
 C5   C4 #9      N1 #4      H9       37  37  40  28     0     -29.782     3.013   0.715   2.628   3.355
 C5   C4 #9      N1 #4      H10      37  37  40  28     0    -161.227     1.038   0.715   2.628   3.355
 C5   C4 #9      C3 #8      H2       37  37  37   5     0    -174.614     0.062   0.000   7.000   0.000
 C6   C1 #6      S1 #1      C7       37  37  18  37     0      82.061    -1.267   0.000  -1.200  -0.300
 C6   C1 #6      C2 #7      H1       37  37  37   5     0     176.896     0.021   0.000   7.000   0.000
 C7   C8 #13     C9 #14     C10      37  37  37  37     0       1.590     0.005   0.000   7.000   0.000
 C7   C8 #13     C9 #14     H6       37  37  37   5     0    -177.996     0.009   0.000   7.000   0.000
 C7   C12 #17    C11 #16    C10      37  37  37  37     0      -1.592     0.005   0.000   7.000   0.000
 C7   C12 #17    C11 #16    H7       37  37  37   5     0     178.027     0.008   0.000   7.000   0.000
 C8   C7 #12     C12 #17    C11      37  37  37  37     0      -1.919     0.008   0.000   7.000   0.000
 C8   C7 #12     C12 #17    H8       37  37  37   5     0     176.895     0.021   0.000   7.000   0.000
 C8   C9 #14     C10 #15    C11      37  37  37  37     0      -4.998     0.053   0.000   7.000   0.000
 C9   C8 #13     C7 #12     C12      37  37  37  37     0       1.920     0.008   0.000   7.000   0.000
 C9   C10 #15    N2 #5      H11      37  37  40  28     0    -161.228     1.038   0.715   2.628   3.355
 C9   C10 #15    N2 #5      H12      37  37  40  28     0     -29.782     3.013   0.715   2.628   3.355
 C9   C10 #15    C11 #16    C12      37  37  37  37     0       5.000     0.053   0.000   7.000   0.000
 C9   C10 #15    C11 #16    H7       37  37  37   5     0    -174.614     0.062   0.000   7.000   0.000
 C10  C9 #14     C8 #13     H5       37  37  37   5     0    -179.708     0.000   0.000   7.000   0.000
 C10  C11 #16    C12 #17    H8       37  37  37   5     0     179.575     0.000   0.000   7.000   0.000
 C11  C10 #15    N2 #5      H11      37  37  40  28     0      29.706     3.017   0.715   2.628   3.355
 C11  C10 #15    N2 #5      H12      37  37  40  28     0     161.152     1.046   0.715   2.628   3.355
 C11  C10 #15    C9 #14     H6       37  37  37   5     0     174.584     0.062   0.000   7.000   0.000
 C12  C7 #12     C8 #13     H5       37  37  37   5     0    -176.764     0.022   0.000   7.000   0.000
 H1   C2 #7      C3 #8      H2        5  37  37   5     0      -0.810     0.001   0.000   7.000   0.000
 H3   C5 #10     C6 #11     H4        5  37  37   5     0       0.709     0.001   0.000   7.000   0.000
 H5   C8 #13     C9 #14     H6        5  37  37   5     0       0.706     0.001   0.000   7.000   0.000
 H7   C11 #16    C12 #17    H8        5  37  37   5     0      -0.806     0.001   0.000   7.000   0.000

   TOTAL TORSION STRAIN ENERGY =     7.3511


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

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    54.916    31.265    62.792   -31.526    17.478     6.173

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C1 #6      N1 #4       4.193   -0.065    0.044   -0.109    0.634  4.055  0.068 
 C2 #7      O1 #2       3.815   -0.061    0.102   -0.163    6.283  3.955  0.064 
 C2 #7      O2 #3       2.941    1.120    1.995   -0.875    8.118  3.955  0.064 
 C2 #7      N1 #4       3.705   -0.034    0.210   -0.245    8.954  4.055  0.068 
 C3 #8      S1 #1       4.053   -0.133    0.155   -0.288  -12.001  4.100  0.133 
 C3 #8      O2 #3       4.331   -0.051    0.020   -0.071    7.390  3.955  0.064 
 C4 #9      S1 #1       4.577   -0.098    0.032   -0.129    9.458  4.100  0.133 
 C4 #9      C1 #6       2.799    3.897    5.729   -1.833   -0.079  4.193  0.068 
 C5 #10     S1 #1       4.048   -0.133    0.157   -0.290  -12.016  4.100  0.133 
 C5 #10     O1 #2       4.352   -0.050    0.019   -0.069    7.355  3.955  0.064 
 C5 #10     C2 #7       2.791    4.007    5.873   -1.866    1.972  4.193  0.068 
 C6 #11     O1 #2       2.987    0.913    1.705   -0.792    7.995  3.955  0.064 
 C6 #11     O2 #3       3.882   -0.064    0.082   -0.145    6.176  3.955  0.064 
 C6 #11     N1 #4       3.705   -0.034    0.210   -0.245    8.955  4.055  0.068 
 C6 #11     C3 #8       2.791    4.015    5.884   -1.869    1.973  4.193  0.068 
 C7 #12     N2 #5       4.193   -0.065    0.044   -0.109    0.634  4.055  0.068 
 C7 #12     C2 #7       3.729    0.000    0.291   -0.291    0.089  4.193  0.068 
 C7 #12     C5 #10      4.772   -0.045    0.013   -0.058    0.093  4.193  0.068 
 C7 #12     C6 #11      3.540    0.128    0.536   -0.407    0.094  4.193  0.068 
 C8 #13     O1 #2       3.882   -0.064    0.082   -0.145    6.176  3.955  0.064 
 C8 #13     O2 #3       2.987    0.913    1.705   -0.792    7.995  3.955  0.064 
 C8 #13     N2 #5       3.705   -0.034    0.210   -0.245    8.955  4.055  0.068 
 C8 #13     C1 #6       3.540    0.128    0.536   -0.407    0.094  4.193  0.068 
 C8 #13     C2 #7       3.983   -0.060    0.130   -0.190    1.852  4.193  0.068 
 C8 #13     C6 #11      4.440   -0.061    0.032   -0.093    1.664  4.193  0.068 
 C9 #14     S1 #1       4.048   -0.133    0.157   -0.290  -12.016  4.100  0.133 
 C9 #14     O2 #3       4.352   -0.050    0.019   -0.069    7.355  3.955  0.064 
 C9 #14     C1 #6       4.772   -0.045    0.013   -0.058    0.093  4.193  0.068 
 C10 #15    S1 #1       4.577   -0.098    0.032   -0.129    9.458  4.100  0.133 
 C10 #15    C7 #12      2.799    3.897    5.730   -1.833   -0.079  4.193  0.068 
 C11 #16    S1 #1       4.053   -0.133    0.155   -0.288  -12.001  4.100  0.133 
 C11 #16    O1 #2       4.331   -0.051    0.020   -0.071    7.390  3.955  0.064 
 C11 #16    C8 #13      2.791    4.016    5.885   -1.869    1.973  4.193  0.068 
 C12 #17    O1 #2       2.941    1.119    1.995   -0.875    8.118  3.955  0.064 
 C12 #17    O2 #3       3.815   -0.061    0.102   -0.163    6.283  3.955  0.064 
 C12 #17    N2 #5       3.705   -0.034    0.210   -0.245    8.954  4.055  0.068 
 C12 #17    C1 #6       3.729    0.000    0.291   -0.291    0.089  4.193  0.068 
 C12 #17    C2 #7       4.838   -0.043    0.010   -0.053    1.528  4.193  0.068 
 C12 #17    C6 #11      3.983   -0.060    0.130   -0.190    1.852  4.193  0.068 
 C12 #17    C9 #14      2.791    4.006    5.872   -1.866    1.972  4.193  0.068 
 H1 #18     S1 #1       2.910    0.330    0.796   -0.466   16.633  3.643  0.054 
 H1 #18     O2 #3       2.550    0.472    0.890   -0.418  -12.452  3.368  0.034 
 H1 #18     C4 #9       3.411   -0.006    0.092   -0.098    1.079  3.793  0.025 
 H1 #18     C5 #10      3.878   -0.024    0.018   -0.042   -1.902  3.793  0.025 
 H1 #18     C6 #11      3.415   -0.006    0.091   -0.097   -1.617  3.793  0.025 
 H1 #18     C7 #12      3.860   -0.024    0.020   -0.044   -0.115  3.793  0.025 
 H1 #18     C8 #13      3.851   -0.024    0.020   -0.044   -1.915  3.793  0.025 
 H2 #19     N1 #4       2.662    0.486    0.878   -0.392  -12.396  3.563  0.030 
 H2 #19     C1 #6       3.392   -0.003    0.099   -0.102   -0.098  3.793  0.025 
 H2 #19     C5 #10      3.397   -0.004    0.097   -0.101   -1.626  3.793  0.025 
 H2 #19     C6 #11      3.877   -0.024    0.019   -0.043   -1.902  3.793  0.025 
 H2 #19     H1 #18      2.461    0.065    0.211   -0.146    2.232  2.970  0.022 
 H3 #20     N1 #4       2.662    0.486    0.878   -0.392  -12.396  3.563  0.030 
 H3 #20     C1 #6       3.392   -0.003    0.099   -0.102   -0.098  3.793  0.025 
 H3 #20     C2 #7       3.878   -0.024    0.018   -0.043   -1.902  3.793  0.025 
 H3 #20     C3 #8       3.397   -0.004    0.097   -0.101   -1.626  3.793  0.025 
 H4 #21     S1 #1       2.896    0.360    0.841   -0.481   16.716  3.643  0.054 
 H4 #21     O1 #2       2.660    0.254    0.572   -0.319  -11.948  3.368  0.034 
 H4 #21     C2 #7       3.414   -0.006    0.091   -0.098   -1.618  3.793  0.025 
 H4 #21     C3 #8       3.878   -0.024    0.018   -0.043   -1.902  3.793  0.025 
 H4 #21     C4 #9       3.411   -0.006    0.092   -0.098    1.079  3.793  0.025 
 H4 #21     C7 #12      3.528   -0.018    0.061   -0.079   -0.125  3.793  0.025 
 H4 #21     C12 #17     3.601   -0.022    0.047   -0.069   -2.046  3.793  0.025 
 H4 #21     H3 #20      2.463    0.064    0.209   -0.146    2.230  2.970  0.022 
 H5 #22     S1 #1       2.896    0.360    0.841   -0.481   16.716  3.643  0.054 
 H5 #22     O2 #3       2.660    0.254    0.572   -0.319  -11.948  3.368  0.034 
 H5 #22     C1 #6       3.528   -0.018    0.061   -0.079   -0.125  3.793  0.025 
 H5 #22     C2 #7       3.601   -0.022    0.047   -0.069   -2.046  3.793  0.025 
 H5 #22     C10 #15     3.411   -0.006    0.092   -0.098    1.079  3.793  0.025 
 H5 #22     C11 #16     3.878   -0.024    0.018   -0.043   -1.902  3.793  0.025 
 H5 #22     C12 #17     3.414   -0.006    0.091   -0.098   -1.618  3.793  0.025 
 H6 #23     N2 #5       2.662    0.486    0.879   -0.392  -12.397  3.563  0.030 
 H6 #23     C7 #12      3.392   -0.003    0.099   -0.102   -0.098  3.793  0.025 
 H6 #23     C11 #16     3.397   -0.004    0.097   -0.101   -1.626  3.793  0.025 
 H6 #23     C12 #17     3.878   -0.024    0.018   -0.043   -1.902  3.793  0.025 
 H6 #23     H5 #22      2.463    0.064    0.209   -0.146    2.230  2.970  0.022 
 H7 #24     N2 #5       2.662    0.486    0.878   -0.392  -12.396  3.563  0.030 
 H7 #24     C7 #12      3.392   -0.003    0.099   -0.102   -0.098  3.793  0.025 
 H7 #24     C8 #13      3.877   -0.024    0.019   -0.043   -1.903  3.793  0.025 
 H7 #24     C9 #14      3.397   -0.004    0.097   -0.101   -1.626  3.793  0.025 
 H8 #25     S1 #1       2.910    0.330    0.796   -0.466   16.632  3.643  0.054 
 H8 #25     O1 #2       2.550    0.472    0.890   -0.418  -12.452  3.368  0.034 
 H8 #25     C1 #6       3.860   -0.024    0.020   -0.044   -0.115  3.793  0.025 
 H8 #25     C6 #11      3.851   -0.024    0.020   -0.044   -1.915  3.793  0.025 
 H8 #25     C8 #13      3.415   -0.006    0.091   -0.097   -1.617  3.793  0.025 
 H8 #25     C9 #14      3.879   -0.024    0.018   -0.042   -1.902  3.793  0.025 
 H8 #25     C10 #15     3.411   -0.006    0.092   -0.098    1.079  3.793  0.025 
 H8 #25     H7 #24      2.461    0.065    0.211   -0.146    2.232  2.970  0.022 
 H9 #26     C3 #8       3.283   -0.030    0.049   -0.079   -4.483  3.403  0.031 
 H9 #26     C5 #10      2.592    0.397    0.762   -0.366   -5.656  3.403  0.031 
 H9 #26     H3 #20      2.426    0.014    0.119   -0.105    8.046  2.792  0.021 
 H10 #27    C3 #8       2.591    0.398    0.763   -0.366   -5.657  3.403  0.031 
 H10 #27    C5 #10      3.283   -0.030    0.049   -0.079   -4.483  3.403  0.031 
 H10 #27    H2 #19      2.426    0.014    0.120   -0.106    8.048  2.792  0.021 
 H11 #28    C9 #14      3.283   -0.030    0.049   -0.079   -4.483  3.403  0.031 
 H11 #28    C11 #16     2.591    0.398    0.763   -0.366   -5.657  3.403  0.031 
 H11 #28    H7 #24      2.426    0.014    0.120   -0.106    8.048  2.792  0.021 
 H12 #29    C9 #14      2.592    0.397    0.762   -0.366   -5.656  3.403  0.031 
 H12 #29    C11 #16     3.283   -0.030    0.049   -0.079   -4.483  3.403  0.031 
 H12 #29    H6 #23      2.426    0.014    0.119   -0.105    8.046  2.792  0.021 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


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

 New Subject Molecule:
                                                                       9832115521

 
 
 New Structure Name/Conformational Index: DARDEF

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

 RING  2 HAS   1 SUBRINGS
      PI PAIR ON SP2-N          13
 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>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 C1 #1         1    S2 #2        15    C3 #3         3    N4 #4        40
 C5 #5         1    S6 #6        15    C7 #7         1    C8 #8         1
 N9 #9         9    C10 #10       1    C11 #11      64    C12 #12      63
 N13 #13      39    C14 #14      63    N15 #15      66    C16 #16       1
 H11 #17       5    H12 #18       5    H5 #19        5    H71 #20       5
 H72 #21       5    H8 #22        5    H101 #23      5    H102 #24      5
 H103 #25      5    H13 #26      23    H14 #27       5    H161 #28      5
 H162 #29      5    H163 #30      5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 C1 #1       CR     S2 #2       S      C3 #3       C=N    N4 #4       NC=N
 C5 #5       CR     S6 #6       S      C7 #7       CR     C8 #8       CR  
 N9 #9       N=C    C10 #10     CR     C11 #11     C5B    C12 #12     C5A 
 N13 #13     NPYL   C14 #14     C5A    N15 #15     N5B    C16 #16     CR  
 H11 #17     HC     H12 #18     HC     H5 #19      HC     H71 #20     HC  
 H72 #21     HC     H8 #22      HC     H101 #23    HC     H102 #24    HC  
 H103 #25    HC     H13 #26     HPYL   H14 #27     HC     H161 #28    HC  
 H162 #29    HC     H163 #30    HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 C1 #1      0.230    S2 #2     -0.371    C3 #3      0.641    N4 #4     -0.788
 C5 #5      0.780    S6 #6     -0.460    C7 #7      0.230    C8 #8      0.369
 N9 #9     -0.696    C10 #10    0.246    C11 #11    0.046    C12 #12   -0.332
 N13 #13    0.033    C14 #14    0.037    N15 #15   -0.565    C16 #16    0.180
 H11 #17    0.000    H12 #18    0.000    H5 #19     0.000    H71 #20    0.000
 H72 #21    0.000    H8 #22     0.000    H101 #23   0.000    H102 #24   0.000
 H103 #25   0.000    H13 #26    0.270    H14 #27    0.150    H161 #28   0.000
 H162 #29   0.000    H163 #30   0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 C1 #1      0.000    S2 #2      0.000    C3 #3      0.000    N4 #4      0.000
 C5 #5      0.000    S6 #6      0.000    C7 #7      0.000    C8 #8      0.000
 N9 #9      0.000    C10 #10    0.000    C11 #11    0.000    C12 #12    0.000
 N13 #13    0.000    C14 #14    0.000    N15 #15    0.000    C16 #16    0.000
 H11 #17    0.000    H12 #18    0.000    H5 #19     0.000    H71 #20    0.000
 H72 #21    0.000    H8 #22     0.000    H101 #23   0.000    H102 #24   0.000
 H103 #25   0.000    H13 #26    0.000    H14 #27    0.000    H161 #28   0.000
 H162 #29   0.000    H163 #30   0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)    -16.98389
 
 Bond Stretching          1.80370
 Angle Bending            9.80520
 Out-of-Plane Bending    -0.35044
 Stretch-Bend            -1.17577
 Bond Torsion
     Rotatable Bonds     -0.21989
     Ring Bonds           8.73257
     Total Torsion        8.51268
 Nonbonded
     vdW Repulsion       36.96613
     vdW Attraction     -26.33239
     Net vdW             10.63374
 Electrostatic          -46.21300
 
     RMS gradient =  2.02E-02 Kcal/A
 OPTIMOL>  # anal
 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      S2 #2          1   15     0      1.818    1.805    0.013     0.033     2.893
 C1 #1      C8 #8          1    1     0      1.524    1.508    0.016     0.075     4.258
 C1 #1      H11 #17        1    5     0      1.095    1.093    0.002     0.001     4.766
 C1 #1      H12 #18        1    5     0      1.094    1.093    0.001     0.000     4.766
 S2 #2      C3 #3         15    3     0      1.767    1.748    0.019     0.084     3.536
 C3 #3      N4 #4          3   40     0      1.369    1.370   -0.001     0.000     6.110
 C3 #3      N9 #9          3    9     0      1.284    1.290   -0.006     0.026    10.077
 N4 #4      C5 #5         40    1     0      1.460    1.446    0.014     0.065     4.922
 N4 #4      C8 #8         40    1     0      1.460    1.446    0.014     0.068     4.922
 C5 #5      S6 #6          1   15     0      1.854    1.805    0.049     0.447     2.893
 C5 #5      C11 #11        1   64     0      1.514    1.469    0.045     0.609     4.518
 C5 #5      H5 #19         1    5     0      1.095    1.093    0.002     0.002     4.766
 S6 #6      C7 #7         15    1     0      1.814    1.805    0.009     0.018     2.893
 C7 #7      C8 #8          1    1     0      1.528    1.508    0.020     0.116     4.258
 C7 #7      H71 #20        1    5     0      1.095    1.093    0.002     0.001     4.766
 C7 #7      H72 #21        1    5     0      1.094    1.093    0.001     0.000     4.766
 C8 #8      H8 #22         1    5     0      1.098    1.093    0.005     0.007     4.766
 N9 #9      C10 #10        9    1     0      1.454    1.458   -0.004     0.006     4.763
 C10 #10    H101 #23       1    5     0      1.095    1.093    0.002     0.001     4.766
 C10 #10    H102 #24       1    5     0      1.095    1.093    0.002     0.001     4.766
 C10 #10    H103 #25       1    5     0      1.095    1.093    0.002     0.001     4.766
 C11 #11    C12 #12       64   63     0      1.387    1.377    0.010     0.050     7.118
 C11 #11    N15 #15       64   66     0      1.390    1.369    0.021     0.130     4.456
 C12 #12    N13 #13       63   39     0      1.372    1.364    0.008     0.028     6.301
 C12 #12    C16 #16       63    1     0      1.480    1.471    0.009     0.027     4.481
 N13 #13    C14 #14       39   63     0      1.364    1.364    0.000     0.000     6.301
 N13 #13    H13 #26       39   23     0      1.011    1.012   -0.001     0.001     7.112
 C14 #14    N15 #15       63   66     0      1.311    1.313   -0.002     0.002     8.326
 C14 #14    H14 #27       63    5     0      1.082    1.080    0.002     0.001     5.531
 C16 #16    H161 #28       1    5     0      1.095    1.093    0.002     0.001     4.766
 C16 #16    H162 #29       1    5     0      1.095    1.093    0.002     0.001     4.766
 C16 #16    H163 #30       1    5     0      1.095    1.093    0.002     0.001     4.766

      TOTAL BOND STRAIN ENERGY =     1.8037


 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   C1 #1      C8    15    1    1    0     105.669    107.397     -1.728      0.049      0.743
 S2   C1 #1      H11   15    1    5    0     107.463    109.609     -2.146      0.059      0.576
 S2   C1 #1      H12   15    1    5    0     111.632    109.609      2.023      0.051      0.576
 C8   C1 #1      H11    1    1    5    0     110.245    110.549     -0.304      0.001      0.636
 C8   C1 #1      H12    1    1    5    0     113.075    110.549      2.526      0.087      0.636
 H11  C1 #1      H12    5    1    5    0     108.603    108.836     -0.233      0.001      0.516
 C1   S2 #2      C3     1   15    3    0      93.063     97.326     -4.263      0.543      1.325
 S2   C3 #3      N4    15    3   40    0     110.314    117.388     -7.074      1.227      1.066
 S2   C3 #3      N9    15    3    9    0     125.074    119.679      5.395      0.636      1.036
 N4   C3 #3      N9    40    3    9    0     124.601    128.078     -3.477      0.229      0.844
 C3   N4 #4      C5     3   40    1    0     120.750    118.319      2.431      0.128      1.007
 C3   N4 #4      C8     3   40    1    0     116.382    118.319     -1.937      0.084      1.007
 C5   N4 #4      C8     1   40    1    0     111.559    113.703     -2.144      0.109      1.064
 N4   C5 #5      S6    40    1   15    0     104.894    111.005     -6.111      0.981      1.149
 N4   C5 #5      C11   40    1   64    0     115.579    116.376     -0.797      0.014      1.000
 N4   C5 #5      H5    40    1    5    0     111.716    109.870      1.846      0.053      0.719
 S6   C5 #5      C11   15    1   64    0     109.320    110.703     -1.383      0.045      1.059
 S6   C5 #5      H5    15    1    5    0     106.051    109.609     -3.558      0.164      0.576
 C11  C5 #5      H5    64    1    5    0     108.787    110.457     -1.670      0.038      0.622
 C5   S6 #6      C7     1   15    1    0      94.028     97.335     -3.307      0.406      1.654
 S6   C7 #7      C8    15    1    1    0     104.483    107.397     -2.914      0.141      0.743
 S6   C7 #7      H71   15    1    5    0     108.269    109.609     -1.340      0.023      0.576
 S6   C7 #7      H72   15    1    5    0     111.199    109.609      1.590      0.032      0.576
 C8   C7 #7      H71    1    1    5    0     112.384    110.549      1.835      0.046      0.636
 C8   C7 #7      H72    1    1    5    0     111.904    110.549      1.355      0.025      0.636
 H71  C7 #7      H72    5    1    5    0     108.529    108.836     -0.307      0.001      0.516
 C1   C8 #8      N4     1    1   40    0     107.310    108.678     -1.368      0.047      1.130
 C1   C8 #8      C7     1    1    1    0     114.193    109.608      4.585      0.380      0.851
 C1   C8 #8      H8     1    1    5    0     108.796    110.549     -1.753      0.043      0.636
 N4   C8 #8      C7    40    1    1    0     106.589    108.678     -2.089      0.110      1.130
 N4   C8 #8      H8    40    1    5    0     110.662    109.870      0.792      0.010      0.719
 C7   C8 #8      H8     1    1    5    0     109.260    110.549     -1.289      0.023      0.636
 C3   N9 #9      C10    3    9    1    0     119.988    106.409     13.579      3.213      0.878
 N9   C10 #10    H101   9    1    5    0     108.733    109.894     -1.161      0.022      0.733
 N9   C10 #10    H102   9    1    5    0     111.782    109.894      1.888      0.057      0.733
 N9   C10 #10    H103   9    1    5    0     111.859    109.894      1.965      0.061      0.733
 H101 C10 #10    H102   5    1    5    0     107.007    108.836     -1.829      0.038      0.516
 H101 C10 #10    H103   5    1    5    0     106.979    108.836     -1.857      0.040      0.516
 H102 C10 #10    H103   5    1    5    0     110.233    108.836      1.397      0.022      0.516
 C5   C11 #11    C12    1   64   63    0     128.703    128.041      0.662      0.007      0.776
 C5   C11 #11    N15    1   64   66    0     121.641    120.685      0.956      0.019      0.952
 C12  C11 #11    N15   63   64   66    0     109.646    111.621     -1.975      0.090      1.038
 C11  C12 #12    N13   64   63   39    0     105.139    107.255     -2.116      0.081      0.813
 C11  C12 #12    C16   64   63    1    0     131.727    131.378      0.349      0.002      0.737
 N13  C12 #12    C16   39   63    1    0     123.133    121.832      1.301      0.034      0.935
 C12  N13 #13    C14   63   39   63    0     107.905    109.599     -1.694      0.073      1.152
 C12  N13 #13    H13   63   39   23    0     126.441    127.770     -1.329      0.022      0.551
 C14  N13 #13    H13   63   39   23    0     125.652    127.770     -2.118      0.055      0.551
 N13  C14 #14    N15   39   63   66    0     111.562    110.865      0.697      0.011      1.012
 N13  C14 #14    H14   39   63    5    0     122.499    121.127      1.372      0.025      0.617
 N15  C14 #14    H14   66   63    5    0     125.939    125.134      0.805      0.009      0.643
 C11  N15 #15    C14   64   66   63    0     105.745    103.779      1.966      0.101      1.206
 C12  C16 #16    H161  63    1    5    0     110.375    110.467     -0.092      0.000      0.621
 C12  C16 #16    H162  63    1    5    0     111.635    110.467      1.168      0.018      0.621
 C12  C16 #16    H163  63    1    5    0     110.366    110.467     -0.101      0.000      0.621
 H161 C16 #16    H162   5    1    5    0     108.007    108.836     -0.829      0.008      0.516
 H161 C16 #16    H163   5    1    5    0     108.336    108.836     -0.500      0.003      0.516
 H162 C16 #16    H163   5    1    5    0     108.012    108.836     -0.824      0.008      0.516

     TOTAL ANGLE STRAIN ENERGY =     9.8052


 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   C1 #1      C8    15    1    1    0     105.669     -1.728      0.013     -0.012      0.217
 C8   C1 #1      S2     1    1   15    0     105.669     -1.728      0.016     -0.010      0.139
 S2   C1 #1      H11   15    1    5    0     107.463     -2.146      0.013     -0.018      0.255
 H11  C1 #1      S2     5    1   15    0     107.463     -2.146      0.002      0.000      0.018
 S2   C1 #1      H12   15    1    5    0     111.632      2.023      0.013      0.016      0.255
 H12  C1 #1      S2     5    1   15    0     111.632      2.023      0.001      0.000      0.018
 C8   C1 #1      H11    1    1    5    0     110.245     -0.304      0.016     -0.003      0.227
 H11  C1 #1      C8     5    1    1    0     110.245     -0.304      0.002      0.000      0.070
 C8   C1 #1      H12    1    1    5    0     113.075      2.526      0.016      0.023      0.227
 H12  C1 #1      C8     5    1    1    0     113.075      2.526      0.001      0.000      0.070
 H11  C1 #1      H12    5    1    5    0     108.603     -0.233      0.002      0.000      0.115
 H12  C1 #1      H11    5    1    5    0     108.603     -0.233      0.001      0.000      0.115
 C1   S2 #2      C3     1   15    3    0      93.063     -4.263      0.013     -0.041      0.300
 C3   S2 #2      C1     3   15    1    0      93.063     -4.263      0.019     -0.059      0.300
 S2   C3 #3      N4    15    3   40    0     110.314     -7.074      0.019     -0.165      0.500
 N4   C3 #3      S2    40    3   15    0     110.314     -7.074     -0.001      0.004      0.300
 S2   C3 #3      N9    15    3    9    0     125.074      5.395      0.019      0.125      0.500
 N9   C3 #3      S2     9    3   15    0     125.074      5.395     -0.006     -0.024      0.300
 N4   C3 #3      N9    40    3    9    0     124.601     -3.477     -0.001      0.002      0.260
 N9   C3 #3      N4     9    3   40    0     124.601     -3.477     -0.006      0.035      0.680
 C3   N4 #4      C5     3   40    1    0     120.750      2.431     -0.001     -0.002      0.300
 C5   N4 #4      C3     1   40    3    0     120.750      2.431      0.014      0.025      0.300
 C3   N4 #4      C8     3   40    1    0     116.382     -1.937     -0.001      0.001      0.300
 C8   N4 #4      C3     1   40    3    0     116.382     -1.937      0.014     -0.021      0.300
 C5   N4 #4      C8     1   40    1    0     111.559     -2.144      0.014     -0.022      0.300
 C8   N4 #4      C5     1   40    1    0     111.559     -2.144      0.014     -0.023      0.300
 N4   C5 #5      S6    40    1   15    0     104.894     -6.111      0.014     -0.063      0.300
 S6   C5 #5      N4    15    1   40    0     104.894     -6.111      0.049     -0.373      0.500
 N4   C5 #5      C11   40    1   64    0     115.579     -0.797      0.014     -0.008      0.300
 C11  C5 #5      N4    64    1   40    0     115.579     -0.797      0.045     -0.027      0.300
 N4   C5 #5      H5    40    1    5    0     111.716      1.846      0.014      0.021      0.335
 H5   C5 #5      N4     5    1   40    0     111.716      1.846      0.002      0.000      0.023
 S6   C5 #5      C11   15    1   64    0     109.320     -1.383      0.049     -0.084      0.500
 C11  C5 #5      S6    64    1   15    0     109.320     -1.383      0.045     -0.047      0.300
 S6   C5 #5      H5    15    1    5    0     106.051     -3.558      0.049     -0.111      0.255
 H5   C5 #5      S6     5    1   15    0     106.051     -3.558      0.002      0.000      0.018
 C11  C5 #5      H5    64    1    5    0     108.787     -1.670      0.045     -0.057      0.300
 H5   C5 #5      C11    5    1   64    0     108.787     -1.670      0.002     -0.001      0.100
 C5   S6 #6      C7     1   15    1    0      94.028     -3.307      0.049     -0.050      0.125
 C7   S6 #6      C5     1   15    1    0      94.028     -3.307      0.009     -0.010      0.125
 S6   C7 #7      C8    15    1    1    0     104.483     -2.914      0.009     -0.015      0.217
 C8   C7 #7      S6     1    1   15    0     104.483     -2.914      0.020     -0.020      0.139
 S6   C7 #7      H71   15    1    5    0     108.269     -1.340      0.009     -0.008      0.255
 H71  C7 #7      S6     5    1   15    0     108.269     -1.340      0.002      0.000      0.018
 S6   C7 #7      H72   15    1    5    0     111.199      1.590      0.009      0.009      0.255
 H72  C7 #7      S6     5    1   15    0     111.199      1.590      0.001      0.000      0.018
 C8   C7 #7      H71    1    1    5    0     112.384      1.835      0.020      0.021      0.227
 H71  C7 #7      C8     5    1    1    0     112.384      1.835      0.002      0.001      0.070
 C8   C7 #7      H72    1    1    5    0     111.904      1.355      0.020      0.015      0.227
 H72  C7 #7      C8     5    1    1    0     111.904      1.355      0.001      0.000      0.070
 H71  C7 #7      H72    5    1    5    0     108.529     -0.307      0.002      0.000      0.115
 H72  C7 #7      H71    5    1    5    0     108.529     -0.307      0.001      0.000      0.115
 C1   C8 #8      N4     1    1   40    0     107.310     -1.368      0.016     -0.016      0.300
 N4   C8 #8      C1    40    1    1    0     107.310     -1.368      0.014     -0.015      0.300
 C1   C8 #8      C7     1    1    1    0     114.193      4.585      0.016      0.038      0.206
 C7   C8 #8      C1     1    1    1    0     114.193      4.585      0.020      0.047      0.206
 C1   C8 #8      H8     1    1    5    0     108.796     -1.753      0.016     -0.016      0.227
 H8   C8 #8      C1     5    1    1    0     108.796     -1.753      0.005     -0.001      0.070
 N4   C8 #8      C7    40    1    1    0     106.589     -2.089      0.014     -0.022      0.300
 C7   C8 #8      N4     1    1   40    0     106.589     -2.089      0.020     -0.031      0.300
 N4   C8 #8      H8    40    1    5    0     110.662      0.792      0.014      0.009      0.335
 H8   C8 #8      N4     5    1   40    0     110.662      0.792      0.005      0.000      0.023
 C7   C8 #8      H8     1    1    5    0     109.260     -1.289      0.020     -0.015      0.227
 H8   C8 #8      C7     5    1    1    0     109.260     -1.289      0.005     -0.001      0.070
 C3   N9 #9      C10    3    9    1    0     119.988     13.579     -0.006     -0.117      0.580
 C10  N9 #9      C3     1    9    3    0     119.988     13.579     -0.004     -0.044      0.326
 N9   C10 #10    H101   9    1    5    0     108.733     -1.161     -0.004      0.005      0.418
 H101 C10 #10    N9     5    1    9    0     108.733     -1.161      0.002      0.000      0.040
 N9   C10 #10    H102   9    1    5    0     111.782      1.888     -0.004     -0.008      0.418
 H102 C10 #10    N9     5    1    9    0     111.782      1.888      0.002      0.000      0.040
 N9   C10 #10    H103   9    1    5    0     111.859      1.965     -0.004     -0.008      0.418
 H103 C10 #10    N9     5    1    9    0     111.859      1.965      0.002      0.000      0.040
 H101 C10 #10    H102   5    1    5    0     107.007     -1.829      0.002     -0.001      0.115
 H102 C10 #10    H101   5    1    5    0     107.007     -1.829      0.002     -0.001      0.115
 H101 C10 #10    H103   5    1    5    0     106.979     -1.857      0.002     -0.001      0.115
 H103 C10 #10    H101   5    1    5    0     106.979     -1.857      0.002     -0.001      0.115
 H102 C10 #10    H103   5    1    5    0     110.233      1.397      0.002      0.001      0.115
 H103 C10 #10    H102   5    1    5    0     110.233      1.397      0.002      0.001      0.115
 C5   C11 #11    C12    1   64   63    0     128.703      0.662      0.045      0.023      0.300
 C12  C11 #11    C5    63   64    1    0     128.703      0.662      0.010      0.005      0.300
 C5   C11 #11    N15    1   64   66    0     121.641      0.956      0.045      0.033      0.300
 N15  C11 #11    C5    66   64    1    0     121.641      0.956      0.021      0.015      0.300
 C12  C11 #11    N15   63   64   66    0     109.646     -1.975      0.010     -0.008      0.171
 N15  C11 #11    C12   66   64   63    0     109.646     -1.975      0.021     -0.008      0.078
 C11  C12 #12    N13   64   63   39    0     105.139     -2.116      0.010     -0.022      0.409
 N13  C12 #12    C11   39   63   64    0     105.139     -2.116      0.008     -0.018      0.422
 C11  C12 #12    C16   64   63    1    0     131.727      0.349      0.010      0.003      0.300
 C16  C12 #12    C11    1   63   64    0     131.727      0.349      0.009      0.002      0.300
 N13  C12 #12    C16   39   63    1    0     123.133      1.301      0.008      0.008      0.300
 C16  C12 #12    N13    1   63   39    0     123.133      1.301      0.009      0.009      0.300
 C12  N13 #13    C14   63   39   63    0     107.905     -1.694      0.008     -0.016      0.469
 C14  N13 #13    C12   63   39   63    0     107.905     -1.694      0.000      0.000      0.469
 C12  N13 #13    H13   63   39   23    0     126.441     -1.329      0.008     -0.011      0.422
 H13  N13 #13    C12   23   39   63    0     126.441     -1.329     -0.001     -0.001     -0.131
 C14  N13 #13    H13   63   39   23    0     125.652     -2.118      0.000      0.000      0.422
 H13  N13 #13    C14   23   39   63    0     125.652     -2.118     -0.001     -0.001     -0.131
 N13  C14 #14    N15   39   63   66    0     111.562      0.697      0.000      0.000      0.436
 N15  C14 #14    N13   66   63   39    0     111.562      0.697     -0.002     -0.002      0.525
 N13  C14 #14    H14   39   63    5    0     122.499      1.372      0.000      0.000      0.654
 H14  C14 #14    N13    5   63   39    0     122.499      1.372      0.002      0.000      0.009
 N15  C14 #14    H14   66   63    5    0     125.939      0.805     -0.002     -0.002      0.464
 H14  C14 #14    N15    5   63   66    0     125.939      0.805      0.002      0.000      0.110
 C11  N15 #15    C14   64   66   63    0     105.745      1.966      0.021     -0.018     -0.173
 C14  N15 #15    C11   63   66   64    0     105.745      1.966     -0.002     -0.002      0.213
 C12  C16 #16    H161  63    1    5    0     110.375     -0.092      0.009     -0.001      0.300
 H161 C16 #16    C12    5    1   63    0     110.375     -0.092      0.002      0.000      0.100
 C12  C16 #16    H162  63    1    5    0     111.635      1.168      0.009      0.008      0.300
 H162 C16 #16    C12    5    1   63    0     111.635      1.168      0.002      0.000      0.100
 C12  C16 #16    H163  63    1    5    0     110.366     -0.101      0.009     -0.001      0.300
 H163 C16 #16    C12    5    1   63    0     110.366     -0.101      0.002      0.000      0.100
 H161 C16 #16    H162   5    1    5    0     108.007     -0.829      0.002      0.000      0.115
 H162 C16 #16    H161   5    1    5    0     108.007     -0.829      0.002      0.000      0.115
 H161 C16 #16    H163   5    1    5    0     108.336     -0.500      0.002      0.000      0.115
 H163 C16 #16    H161   5    1    5    0     108.336     -0.500      0.002      0.000      0.115
 H162 C16 #16    H163   5    1    5    0     108.012     -0.824      0.002      0.000      0.115
 H163 C16 #16    H162   5    1    5    0     108.012     -0.824      0.002      0.000      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =    -1.1758


 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   N9 #9         15  3 40  9         0.936       0.002      0.130
 S2   C3   N9   N4 #4         15  3  9 40        -1.072       0.003      0.130
 N4   C3   N9   S2 #2         40  3  9 15         1.066       0.003      0.130
 C3   N4   C5   C8 #8          3 40  1  1       -34.682      -0.132     -0.005
 C3   N4   C8   C5 #5          3 40  1  1        33.085      -0.120     -0.005
 C5   N4   C8   C3 #3          1 40  1  3       -31.723      -0.110     -0.005
 C5   C11  C12  N15 #15        1 64 63 66         1.051       0.001      0.040
 C5   C11  N15  C12 #12        1 64 66 63        -0.963       0.001      0.040
 C12  C11  N15  C5 #5         63 64 66  1         0.871       0.001      0.040
 C11  C12  N13  C16 #16       64 63 39  1        -0.272       0.000      0.050
 C11  C12  C16  N13 #13       64 63  1 39         0.352       0.000      0.050
 N13  C12  C16  C11 #11       39 63  1 64        -0.313       0.000      0.050
 C12  N13  C14  H13 #26       63 39 63 23        -0.328       0.000     -0.014
 C12  N13  H13  C14 #14       63 39 23 63         0.388       0.000     -0.014
 C14  N13  H13  C12 #12       63 39 23 63        -0.384       0.000     -0.014
 N13  C14  N15  H14 #27       39 63 66  5        -0.088       0.000      0.068
 N13  C14  H14  N15 #15       39 63  5 66         0.097       0.000      0.068
 N15  C14  H14  N13 #13       66 63  5 39        -0.101       0.000      0.068

     TOTAL OUT-OF-PLANE STRAIN ENERGY =    -0.3504


 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   S2 #2      C3 #3      N4        1  15   3  40     5      -5.971     0.015   0.000   1.423   0.000
 C1   S2 #2      C3 #3      N9        1  15   3   9     0     175.173     0.010   0.000   1.423   0.000
 C1   C8 #8      N4 #4      C3        1   1  40   3     5      25.800     0.181   0.000   0.000   0.297
 C1   C8 #8      N4 #4      C5        1   1  40   1     0     169.859     0.017   0.000   0.000   0.250
 C1   C8 #8      C7 #7      S6        1   1   1  15     0    -156.970     0.078  -0.714   0.698   0.000
 C1   C8 #8      C7 #7      H71       1   1   1   5     0     -39.807     0.374   0.639  -0.630   0.264
 C1   C8 #8      C7 #7      H72       1   1   1   5     0      82.607    -0.177   0.639  -0.630   0.264
 S2   C1 #1      C8 #8      N4       15   1   1  40     5     -27.433     0.869   0.200  -0.800   1.500
 S2   C1 #1      C8 #8      C7       15   1   1   1     0      90.462     0.344  -0.714   0.698   0.000
 S2   C1 #1      C8 #8      H8       15   1   1   5     0    -147.201     0.112   1.142  -0.644   0.367
 S2   C3 #3      N4 #4      C5       15   3  40   1     0    -151.437     0.892   0.000   3.900   0.000
 S2   C3 #3      N4 #4      C8       15   3  40   1     5     -10.870     0.128   0.000   3.600   0.000
 S2   C3 #3      N9 #9      C10      15   3   9   1     0      -1.127     0.006   0.000  16.000   0.000
 C3   S2 #2      C1 #1      C8        3  15   1   1     5      19.450     0.256   0.000   0.000   0.336
 C3   S2 #2      C1 #1      H11       3  15   1   5     0     -98.261     0.284   0.000   0.000   0.400
 C3   S2 #2      C1 #1      H12       3  15   1   5     0     142.759     0.274   0.000   0.000   0.400
 C3   N4 #4      C5 #5      S6        3  40   1  15     0     110.925     0.236   0.000   0.000   0.250
 C3   N4 #4      C5 #5      C11       3  40   1  64     0    -128.622     0.237   0.000   0.000   0.250
 C3   N4 #4      C5 #5      H5        3  40   1   5     0      -3.525     0.248   0.000   0.000   0.250
 C3   N4 #4      C8 #8      C7        3  40   1   1     0     -96.934     0.169   0.000   0.000   0.250
 C3   N4 #4      C8 #8      H8        3  40   1   5     0     144.369     0.161   0.000   0.000   0.250
 C3   N9 #9      C10 #10    H101      3   9   1   5     0    -179.134     0.000   0.204  -0.335  -0.352
 C3   N9 #9      C10 #10    H102      3   9   1   5     0      62.955    -0.119   0.204  -0.335  -0.352
 C3   N9 #9      C10 #10    H103      3   9   1   5     0     -61.210    -0.107   0.204  -0.335  -0.352
 N4   C3 #3      N9 #9      C10      40   3   9   1     0    -179.824     0.000  -0.758  18.216  -0.188
 N4   C5 #5      S6 #6      C7       40   1  15   1     5       6.082     0.328   0.000   0.000   0.336
 N4   C5 #5      C11 #11    C12      40   1  64  63     0     126.524     0.000   0.000   0.000   0.000
 N4   C5 #5      C11 #11    N15      40   1  64  66     0     -52.241     0.000   0.000   0.000   0.000
 N4   C8 #8      C1 #1      H11      40   1   1   5     0      88.394     0.137   0.000   0.000   0.300
 N4   C8 #8      C1 #1      H12      40   1   1   5     0    -149.822     0.151   0.000   0.000   0.300
 N4   C8 #8      C7 #7      S6       40   1   1  15     5     -38.663     0.287   0.200  -0.800   1.500
 N4   C8 #8      C7 #7      H71      40   1   1   5     0      78.500     0.065   0.000   0.000   0.300
 N4   C8 #8      C7 #7      H72      40   1   1   5     0    -159.087     0.081   0.000   0.000   0.300
 C5   N4 #4      C3 #3      N9        1  40   3   9     0      27.426     0.827   0.000   3.900   0.000
 C5   N4 #4      C8 #8      C7        1  40   1   1     5      47.126     0.032   0.000   0.000   0.297
 C5   N4 #4      C8 #8      H8        1  40   1   5     0     -71.571     0.022   0.000   0.000   0.250
 C5   S6 #6      C7 #7      C8        1  15   1   1     5      18.387     0.264   0.000   0.000   0.336
 C5   S6 #6      C7 #7      H71       1  15   1   5     0    -101.577     0.586   1.143  -0.231   0.447
 C5   S6 #6      C7 #7      H72       1  15   1   5     0     139.280     0.383   1.143  -0.231   0.447
 C5   C11 #11    C12 #12    N13       1  64  63  39     0    -179.364     0.001   0.000   7.000   0.000
 C5   C11 #11    C12 #12    C16       1  64  63   1     0       0.271     0.000   0.000   7.000   0.000
 C5   C11 #11    N15 #15    C14       1  64  66  63     0     179.439     0.001   0.000   7.000   0.000
 S6   C5 #5      N4 #4      C8       15   1  40   1     5     -31.353     0.138   0.000   0.000   0.297
 S6   C5 #5      C11 #11    C12      15   1  64  63     0    -115.457     0.000   0.000   0.000   0.000
 S6   C5 #5      C11 #11    N15      15   1  64  66     0      65.778     0.000   0.000   0.000   0.000
 S6   C7 #7      C8 #8      H8       15   1   1   5     0      80.947     0.133   1.142  -0.644   0.367
 C7   S6 #6      C5 #5      C11       1  15   1  64     0    -118.436     0.399   0.000   0.000   0.400
 C7   S6 #6      C5 #5      H5        1  15   1   5     0     124.436     0.532   1.143  -0.231   0.447
 C7   C8 #8      C1 #1      H11       1   1   1   5     0    -153.711     0.016   0.639  -0.630   0.264
 C7   C8 #8      C1 #1      H12       1   1   1   5     0     -31.927     0.533   0.639  -0.630   0.264
 C8   N4 #4      C3 #3      N9        1  40   3   9     0     167.993     0.169   0.000   3.900   0.000
 C8   N4 #4      C5 #5      C11       1  40   1  64     0      89.100     0.119   0.000   0.000   0.250
 C8   N4 #4      C5 #5      H5        1  40   1   5     0    -145.803     0.152   0.000   0.000   0.250
 C11  C12 #12    N13 #13    C14      64  63  39  63     0       0.316     0.000   0.000   4.000   0.000
 C11  C12 #12    N13 #13    H13      64  63  39  23     0     179.908     0.000   0.000   4.000   0.000
 C11  C12 #12    C16 #16    H161     64  63   1   5     0     -59.351     0.000   0.000   0.000   0.000
 C11  C12 #12    C16 #16    H162     64  63   1   5     0    -179.489     0.000   0.000   0.000   0.000
 C11  C12 #12    C16 #16    H163     64  63   1   5     0      60.373     0.000   0.000   0.000   0.000
 C11  N15 #15    C14 #14    N13      64  66  63  39     0      -0.260     0.000   0.000   7.000   0.000
 C11  N15 #15    C14 #14    H14      64  66  63   5     0     179.849     0.000   0.000   7.000   0.000
 C12  C11 #11    C5 #5      H5       63  64   1   5     0      -0.069     0.000   0.000   0.000   0.000
 C12  C11 #11    N15 #15    C14      63  64  66  63     0       0.462     0.000   0.000   7.000   0.000
 C12  N13 #13    C14 #14    N15      63  39  63  66     0      -0.037     0.000   0.000   4.000   0.000
 C12  N13 #13    C14 #14    H14      63  39  63   5     0     179.859     0.000   0.000   4.000   0.000
 N13  C12 #12    C11 #11    N15      39  63  64  66     0      -0.480     0.000   0.000   7.000   0.000
 N13  C12 #12    C16 #16    H161     39  63   1   5     0     120.229     0.000   0.000   0.000   0.000
 N13  C12 #12    C16 #16    H162     39  63   1   5     0       0.091     0.000   0.000   0.000   0.000
 N13  C12 #12    C16 #16    H163     39  63   1   5     0    -120.047     0.000   0.000   0.000   0.000
 C14  N13 #13    C12 #12    C16      63  39  63   1     0    -179.359     0.000   0.000   4.000   0.000
 N15  C11 #11    C5 #5      H5       66  64   1   5     0    -178.834     0.000   0.000   0.000   0.000
 N15  C11 #11    C12 #12    C16      66  64  63   1     0     179.155     0.002   0.000   7.000   0.000
 N15  C14 #14    N13 #13    H13      66  63  39  23     0    -179.633     0.000   0.000   4.000   0.000
 C16  C12 #12    N13 #13    H13       1  63  39  23     0       0.233     0.000   0.000   4.000   0.000
 H11  C1 #1      C8 #8      H8        5   1   1   5     0     -31.374     0.033   0.284  -1.386   0.314
 H12  C1 #1      C8 #8      H8        5   1   1   5     0      90.410    -1.085   0.284  -1.386   0.314
 H71  C7 #7      C8 #8      H8        5   1   1   5     0    -161.890    -0.061   0.284  -1.386   0.314
 H72  C7 #7      C8 #8      H8        5   1   1   5     0     -39.477    -0.226   0.284  -1.386   0.314
 H13  N13 #13    C14 #14    H14      23  39  63   5     0       0.263     0.000   0.000   4.000   0.000

   TOTAL TORSION STRAIN ENERGY =     8.5127


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

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
   -35.799    10.634    36.966   -26.332   -46.213    -0.220

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C5 #5      C1 #1       3.722   -0.058    0.138   -0.196   11.848  3.938  0.068 
 C5 #5      S2 #2       3.926   -0.103    0.282   -0.386  -18.128  4.180  0.128 
 S6 #6      C1 #1       4.038   -0.122    0.199   -0.321   -6.446  4.180  0.128 
 S6 #6      S2 #2       4.580   -0.248    0.146   -0.394   12.240  4.369  0.268 
 S6 #6      C3 #3       3.612    0.133    0.821   -0.688  -20.052  4.198  0.129 
 C7 #7      S2 #2       3.467    0.377    1.241   -0.864   -6.043  4.180  0.128 
 C7 #7      C3 #3       3.218    0.305    0.827   -0.522   11.236  3.961  0.068 
 N9 #9      C1 #1       3.869   -0.069    0.069   -0.138  -10.173  3.867  0.069 
 N9 #9      C5 #5       2.903    1.064    1.950   -0.887  -45.786  3.867  0.069 
 N9 #9      S6 #6       4.250   -0.121    0.086   -0.208   24.726  4.127  0.126 
 N9 #9      C7 #7       4.263   -0.054    0.020   -0.073  -12.325  3.867  0.069 
 N9 #9      C8 #8       3.617   -0.054    0.161   -0.215  -17.450  3.867  0.069 
 C10 #10    S2 #2       3.032    3.030    5.075   -2.044   -7.376  4.180  0.128 
 C10 #10    N4 #4       3.670   -0.055    0.157   -0.213  -12.981  3.914  0.070 
 C10 #10    C5 #5       4.336   -0.053    0.019   -0.072   14.531  3.938  0.068 
 C11 #11    C1 #1       4.622   -0.045    0.013   -0.058    0.755  4.075  0.067 
 C11 #11    S2 #2       5.090   -0.072    0.014   -0.086   -1.107  4.286  0.134 
 C11 #11    C3 #3       3.629    0.005    0.299   -0.294    2.005  4.095  0.067 
 C11 #11    C7 #7       3.734   -0.036    0.199   -0.235    0.699  4.075  0.067 
 C11 #11    C8 #8       3.267    0.381    0.939   -0.558    1.280  4.075  0.067 
 C11 #11    N9 #9       3.979   -0.066    0.074   -0.141   -2.650  4.015  0.066 
 C12 #12    C3 #3       4.582   -0.049    0.015   -0.064  -15.239  4.095  0.067 
 C12 #12    N4 #4       3.698   -0.032    0.215   -0.248   17.369  4.055  0.068 
 C12 #12    S6 #6       3.851   -0.030    0.508   -0.537    9.739  4.286  0.134 
 C12 #12    C8 #8       4.624   -0.045    0.013   -0.058   -8.696  4.075  0.067 
 C12 #12    N9 #9       4.594   -0.043    0.011   -0.055   16.503  4.015  0.066 
 N13 #13    C5 #5       3.678   -0.049    0.178   -0.227    1.730  3.961  0.070 
 N13 #13    S6 #6       4.720   -0.094    0.029   -0.123   -1.063  4.198  0.133 
 C14 #14    N4 #4       4.261   -0.062    0.036   -0.098   -2.216  4.055  0.068 
 C14 #14    C5 #5       3.600    0.011    0.309   -0.298    1.943  4.075  0.067 
 C14 #14    S6 #6       4.422   -0.129    0.089   -0.218   -1.247  4.286  0.134 
 C14 #14    C8 #8       4.592   -0.047    0.014   -0.061    0.964  4.075  0.067 
 N15 #15    C3 #3       4.358   -0.044    0.012   -0.056  -27.297  3.823  0.067 
 N15 #15    N4 #4       3.079    0.280    0.801   -0.521   35.461  3.767  0.070 
 N15 #15    S6 #6       3.305    0.547    1.463   -0.916   19.305  4.075  0.118 
 N15 #15    C7 #7       3.905   -0.065    0.047   -0.112  -10.917  3.795  0.067 
 N15 #15    C8 #8       3.298    0.044    0.380   -0.336  -20.693  3.795  0.067 
 C16 #16    N4 #4       4.454   -0.047    0.013   -0.060  -10.460  3.914  0.070 
 C16 #16    C5 #5       3.320    0.134    0.545   -0.411   10.378  3.938  0.068 
 C16 #16    S6 #6       4.570   -0.103    0.040   -0.143   -5.952  4.180  0.128 
 C16 #16    C14 #14     3.633   -0.004    0.277   -0.281    0.444  4.075  0.067 
 C16 #16    N15 #15     3.726   -0.067    0.085   -0.152   -6.711  3.795  0.067 
 H11 #17    C3 #3       3.123    0.029    0.176   -0.147    0.000  3.633  0.027 
 H11 #17    N4 #4       2.895    0.133    0.362   -0.229    0.000  3.563  0.030 
 H11 #17    C7 #7       3.458   -0.026    0.046   -0.073    0.000  3.599  0.028 
 H12 #18    C3 #3       3.516   -0.026    0.042   -0.068    0.000  3.633  0.027 
 H12 #18    N4 #4       3.328   -0.023    0.070   -0.093    0.000  3.563  0.030 
 H12 #18    C7 #7       2.688    0.462    0.834   -0.372    0.000  3.599  0.028 
 H5 #19     S2 #2       4.217   -0.038    0.018   -0.056    0.000  3.929  0.044 
 H5 #19     C3 #3       2.571    0.862    1.374   -0.512    0.000  3.633  0.027 
 H5 #19     C7 #7       3.429   -0.025    0.052   -0.077    0.000  3.599  0.028 
 H5 #19     C8 #8       3.307   -0.016    0.081   -0.098    0.000  3.599  0.028 
 H5 #19     N9 #9       2.516    0.789    1.305   -0.516    0.000  3.489  0.031 
 H5 #19     C10 #10     3.867   -0.024    0.011   -0.035    0.000  3.599  0.028 
 H5 #19     C12 #12     2.735    0.623    1.031   -0.407    0.000  3.793  0.025 
 H5 #19     N15 #15     3.416   -0.033    0.028   -0.061    0.000  3.368  0.034 
 H5 #19     C16 #16     2.908    0.140    0.364   -0.224    0.000  3.599  0.028 
 H71 #20    C1 #1       2.720    0.396    0.740   -0.345    0.000  3.599  0.028 
 H71 #20    S2 #2       3.174    0.223    0.579   -0.356    0.000  3.929  0.044 
 H71 #20    C3 #3       3.200    0.007    0.132   -0.125    0.000  3.633  0.027 
 H71 #20    N4 #4       2.828    0.203    0.469   -0.266    0.000  3.563  0.030 
 H71 #20    C5 #5       3.241   -0.007    0.104   -0.111    0.000  3.599  0.028 
 H71 #20    H12 #18     2.663   -0.004    0.084   -0.088    0.000  2.970  0.022 
 H72 #21    C1 #1       3.026    0.060    0.233   -0.174    0.000  3.599  0.028 
 H72 #21    S2 #2       4.265   -0.037    0.015   -0.052    0.000  3.929  0.044 
 H72 #21    N4 #4       3.343   -0.024    0.066   -0.090    0.000  3.563  0.030 
 H72 #21    C5 #5       3.577   -0.028    0.030   -0.058    0.000  3.599  0.028 
 H72 #21    H12 #18     2.838   -0.020    0.038   -0.058    0.000  2.970  0.022 
 H8 #22     S2 #2       3.579   -0.021    0.143   -0.164    0.000  3.929  0.044 
 H8 #22     C3 #3       3.262   -0.006    0.105   -0.111    0.000  3.633  0.027 
 H8 #22     C5 #5       2.775    0.299    0.602   -0.303    0.000  3.599  0.028 
 H8 #22     S6 #6       3.013    0.512    1.009   -0.497    0.000  3.929  0.044 
 H8 #22     C11 #11     3.107    0.094    0.274   -0.180    0.000  3.793  0.025 
 H8 #22     C14 #14     3.922   -0.024    0.016   -0.039    0.000  3.793  0.025 
 H8 #22     N15 #15     2.682    0.216    0.510   -0.294    0.000  3.368  0.034 
 H8 #22     H11 #17     2.325    0.183    0.394   -0.211    0.000  2.970  0.022 
 H8 #22     H12 #18     2.725   -0.012    0.063   -0.076    0.000  2.970  0.022 
 H8 #22     H71 #20     3.068   -0.021    0.014   -0.035    0.000  2.970  0.022 
 H8 #22     H72 #21     2.400    0.107    0.279   -0.172    0.000  2.970  0.022 
 H101 #23   S2 #2       4.119   -0.041    0.024   -0.065    0.000  3.929  0.044 
 H101 #23   C3 #3       3.257   -0.005    0.107   -0.112    0.000  3.633  0.027 
 H102 #24   S2 #2       2.988    0.575    1.100   -0.525    0.000  3.929  0.044 
 H102 #24   C3 #3       2.739    0.399    0.741   -0.342    0.000  3.633  0.027 
 H103 #25   S2 #2       2.981    0.594    1.126   -0.532    0.000  3.929  0.044 
 H103 #25   C3 #3       2.729    0.419    0.769   -0.350    0.000  3.633  0.027 
 H13 #26    C11 #11     3.175   -0.023    0.075   -0.098    0.963  3.403  0.031 
 H13 #26    C16 #16     2.814    0.036    0.214   -0.178    4.227  3.276  0.033 
 H14 #27    C11 #11     3.209    0.044    0.190   -0.146    0.530  3.793  0.025 
 H14 #27    C12 #12     3.244    0.032    0.168   -0.136   -3.761  3.793  0.025 
 H14 #27    H13 #26     2.536   -0.009    0.070   -0.079    3.900  2.792  0.021 
 H161 #28   C5 #5       3.347   -0.020    0.070   -0.090    0.000  3.599  0.028 
 H161 #28   C11 #11     2.966    0.212    0.455   -0.242    0.000  3.793  0.025 
 H161 #28   N13 #13     3.221    0.002    0.126   -0.124    0.000  3.633  0.028 
 H161 #28   H5 #19      2.762   -0.015    0.054   -0.069    0.000  2.970  0.022 
 H162 #29   C11 #11     3.477   -0.014    0.073   -0.087    0.000  3.793  0.025 
 H162 #29   N13 #13     2.637    0.666    1.117   -0.451    0.000  3.633  0.028 
 H162 #29   C14 #14     3.956   -0.023    0.014   -0.037    0.000  3.793  0.025 
 H162 #29   H13 #26     2.523   -0.007    0.075   -0.082    0.000  2.792  0.021 
 H163 #30   C5 #5       3.362   -0.021    0.066   -0.088    0.000  3.599  0.028 
 H163 #30   S6 #6       4.253   -0.037    0.016   -0.053    0.000  3.929  0.044 
 H163 #30   C11 #11     2.971    0.206    0.446   -0.240    0.000  3.793  0.025 
 H163 #30   N13 #13     3.220    0.002    0.127   -0.125    0.000  3.633  0.028 
 H163 #30   H5 #19      2.782   -0.017    0.049   -0.066    0.000  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


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

 New Subject Molecule:
                                                                       9832115521

 
 
 New Structure Name/Conformational Index: DARPOB10
 
 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>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 P1 #1        75    SI1 #2       19    N1 #3        40    N2 #4        40
 C1 #5         1    C2 #6         1    C3 #7         1    C4 #8         3
 C5 #9         1    C6 #10        1    C7 #11        1    C8 #12        1
 C9 #13        1    C10 #14       1    H11 #15       5    H12 #16       5
 H13 #17       5    H21 #18       5    H22 #19       5    H23 #20       5
 H31 #21       5    H32 #22       5    H33 #23       5    H51 #24       5
 H52 #25       5    H53 #26       5    H61 #27       5    H63 #28       5
 H71 #29       5    H72 #30       5    H81 #31       5    H82 #32       5
 H83 #33       5    H91 #34       5    H92 #35       5    H101 #36      5
 H102 #37      5    H103 #38      5    H1 #39        5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 P1 #1       -P=C   SI1 #2      SI     N1 #3       NC=P   N2 #4       NC=P
 C1 #5       CR     C2 #6       CR     C3 #7       CR     C4 #8       C=P 
 C5 #9       CR     C6 #10      CR     C7 #11      CR     C8 #12      CR  
 C9 #13      CR     C10 #14     CR     H11 #15     HC     H12 #16     HC  
 H13 #17     HC     H21 #18     HC     H22 #19     HC     H23 #20     HC  
 H31 #21     HC     H32 #22     HC     H33 #23     HC     H51 #24     HC  
 H52 #25     HC     H53 #26     HC     H61 #27     HC     H63 #28     HC  
 H71 #29     HC     H72 #30     HC     H81 #31     HC     H82 #32     HC  
 H83 #33     HC     H91 #34     HC     H92 #35     HC     H101 #36    HC  
 H102 #37    HC     H103 #38    HC     H1 #39      HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 P1 #1     -0.596    SI1 #2     0.591    N1 #3     -0.788    N2 #4     -0.788
 C1 #5     -0.081    C2 #6     -0.081    C3 #7     -0.081    C4 #8      0.347
 C5 #9      0.369    C6 #10     0.369    C7 #11     0.369    C8 #12     0.000
 C9 #13     0.369    C10 #14    0.000    H11 #15    0.000    H12 #16    0.000
 H13 #17    0.000    H21 #18    0.000    H22 #19    0.000    H23 #20    0.000
 H31 #21    0.000    H32 #22    0.000    H33 #23    0.000    H51 #24    0.000
 H52 #25    0.000    H53 #26    0.000    H61 #27    0.000    H63 #28    0.000
 H71 #29    0.000    H72 #30    0.000    H81 #31    0.000    H82 #32    0.000
 H83 #33    0.000    H91 #34    0.000    H92 #35    0.000    H101 #36   0.000
 H102 #37   0.000    H103 #38   0.000    H1 #39     0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 P1 #1      0.000    SI1 #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    H11 #15    0.000    H12 #16    0.000
 H13 #17    0.000    H21 #18    0.000    H22 #19    0.000    H23 #20    0.000
 H31 #21    0.000    H32 #22    0.000    H33 #23    0.000    H51 #24    0.000
 H52 #25    0.000    H53 #26    0.000    H61 #27    0.000    H63 #28    0.000
 H71 #29    0.000    H72 #30    0.000    H81 #31    0.000    H82 #32    0.000
 H83 #33    0.000    H91 #34    0.000    H92 #35    0.000    H101 #36   0.000
 H102 #37   0.000    H103 #38   0.000    H1 #39     0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)    -56.15408
 
 Bond Stretching          2.46128
 Angle Bending            7.77621
 Out-of-Plane Bending    -0.62359
 Stretch-Bend            -1.70689
 Bond Torsion
     Rotatable Bonds     22.60885
     Ring Bonds           0.00000
     Total Torsion       22.60885
 Nonbonded
     vdW Repulsion       52.96122
     vdW Attraction     -37.03522
     Net vdW             15.92600
 Electrostatic         -102.59594
 
     RMS gradient =  1.58E-02 Kcal/A
 OPTIMOL>  # anal
 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      SI1 #2        75   19     0      2.245    2.226    0.019     0.040     1.600
 P1 #1      C4 #8         75    3     0      1.710    1.710    0.000     0.000     4.191
 SI1 #2     C1 #5         19    1     0      1.891    1.830    0.061     0.690     2.866
 SI1 #2     C2 #6         19    1     0      1.869    1.830    0.039     0.288     2.866
 SI1 #2     C3 #7         19    1     0      1.868    1.830    0.038     0.272     2.866
 N1 #3      C4 #8         40    3     0      1.379    1.370    0.009     0.036     6.110
 N1 #3      C5 #9         40    1     0      1.467    1.446    0.021     0.144     4.922
 N1 #3      C6 #10        40    1     0      1.469    1.446    0.023     0.171     4.922
 N2 #4      C4 #8         40    3     0      1.387    1.370    0.017     0.125     6.110
 N2 #4      C7 #11        40    1     0      1.475    1.446    0.029     0.285     4.922
 N2 #4      C9 #13        40    1     0      1.475    1.446    0.029     0.275     4.922
 C1 #5      H11 #15        1    5     0      1.094    1.093    0.001     0.000     4.766
 C1 #5      H12 #16        1    5     0      1.094    1.093    0.001     0.000     4.766
 C1 #5      H13 #17        1    5     0      1.094    1.093    0.001     0.000     4.766
 C2 #6      H21 #18        1    5     0      1.093    1.093    0.000     0.000     4.766
 C2 #6      H22 #19        1    5     0      1.094    1.093    0.001     0.000     4.766
 C2 #6      H23 #20        1    5     0      1.095    1.093    0.002     0.001     4.766
 C3 #7      H31 #21        1    5     0      1.092    1.093   -0.001     0.000     4.766
 C3 #7      H32 #22        1    5     0      1.095    1.093    0.002     0.001     4.766
 C3 #7      H33 #23        1    5     0      1.094    1.093    0.001     0.000     4.766
 C5 #9      H51 #24        1    5     0      1.095    1.093    0.002     0.002     4.766
 C5 #9      H52 #25        1    5     0      1.095    1.093    0.002     0.002     4.766
 C5 #9      H53 #26        1    5     0      1.095    1.093    0.002     0.002     4.766
 C6 #10     H61 #27        1    5     0      1.095    1.093    0.002     0.002     4.766
 C6 #10     H63 #28        1    5     0      1.095    1.093    0.002     0.002     4.766
 C6 #10     H1 #39         1    5     0      1.095    1.093    0.002     0.002     4.766
 C7 #11     C8 #12         1    1     0      1.521    1.508    0.013     0.050     4.258
 C7 #11     H71 #29        1    5     0      1.096    1.093    0.003     0.002     4.766
 C7 #11     H72 #30        1    5     0      1.096    1.093    0.003     0.003     4.766
 C8 #12     H81 #31        1    5     0      1.094    1.093    0.001     0.000     4.766
 C8 #12     H82 #32        1    5     0      1.095    1.093    0.002     0.001     4.766
 C8 #12     H83 #33        1    5     0      1.093    1.093    0.000     0.000     4.766
 C9 #13     C10 #14        1    1     0      1.521    1.508    0.013     0.051     4.258
 C9 #13     H91 #34        1    5     0      1.098    1.093    0.005     0.007     4.766
 C9 #13     H92 #35        1    5     0      1.095    1.093    0.002     0.002     4.766
 C10 #14    H101 #36       1    5     0      1.094    1.093    0.001     0.000     4.766
 C10 #14    H102 #37       1    5     0      1.095    1.093    0.002     0.001     4.766
 C10 #14    H103 #38       1    5     0      1.095    1.093    0.002     0.001     4.766

      TOTAL BOND STRAIN ENERGY =     2.4613


 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
 -------------------------------------------------------------------------------------------------
 SI1  P1 #1      C4    19   75    3    0     104.510     91.970     12.540      3.284      1.044
 P1   SI1 #2     C1    75   19    1    0     106.217    111.633     -5.416      0.354      0.530
 P1   SI1 #2     C2    75   19    1    0     112.140    111.633      0.507      0.003      0.530
 P1   SI1 #2     C3    75   19    1    0     112.254    111.633      0.621      0.004      0.530
 C1   SI1 #2     C2     1   19    1    0     107.623    113.339     -5.716      0.459      0.616
 C1   SI1 #2     C3     1   19    1    0     107.629    113.339     -5.710      0.458      0.616
 C2   SI1 #2     C3     1   19    1    0     110.665    113.339     -2.674      0.098      0.616
 C4   N1 #3      C5     3   40    1    0     117.535    118.319     -0.784      0.014      1.007
 C4   N1 #3      C6     3   40    1    0     116.845    118.319     -1.474      0.048      1.007
 C5   N1 #3      C6     1   40    1    0     111.531    113.703     -2.172      0.112      1.064
 C4   N2 #4      C7     3   40    1    0     118.847    118.319      0.528      0.006      1.007
 C4   N2 #4      C9     3   40    1    0     118.319    118.319      0.000      0.000      1.007
 C7   N2 #4      C9     1   40    1    0     116.806    113.703      3.103      0.220      1.064
 SI1  C1 #5      H11   19    1    5    0     110.708    113.195     -2.487      0.062      0.450
 SI1  C1 #5      H12   19    1    5    0     110.165    113.195     -3.030      0.092      0.450
 SI1  C1 #5      H13   19    1    5    0     110.710    113.195     -2.485      0.062      0.450
 H11  C1 #5      H12    5    1    5    0     108.287    108.836     -0.549      0.003      0.516
 H11  C1 #5      H13    5    1    5    0     108.606    108.836     -0.230      0.001      0.516
 H12  C1 #5      H13    5    1    5    0     108.287    108.836     -0.549      0.003      0.516
 SI1  C2 #6      H21   19    1    5    0     111.635    113.195     -1.560      0.024      0.450
 SI1  C2 #6      H22   19    1    5    0     111.144    113.195     -2.051      0.042      0.450
 SI1  C2 #6      H23   19    1    5    0     110.341    113.195     -2.854      0.082      0.450
 H21  C2 #6      H22    5    1    5    0     108.296    108.836     -0.540      0.003      0.516
 H21  C2 #6      H23    5    1    5    0     107.430    108.836     -1.406      0.023      0.516
 H22  C2 #6      H23    5    1    5    0     107.839    108.836     -0.997      0.011      0.516
 SI1  C3 #7      H31   19    1    5    0     111.593    113.195     -1.602      0.026      0.450
 SI1  C3 #7      H32   19    1    5    0     110.343    113.195     -2.852      0.082      0.450
 SI1  C3 #7      H33   19    1    5    0     111.228    113.195     -1.967      0.039      0.450
 H31  C3 #7      H32    5    1    5    0     107.352    108.836     -1.484      0.025      0.516
 H31  C3 #7      H33    5    1    5    0     108.351    108.836     -0.485      0.003      0.516
 H32  C3 #7      H33    5    1    5    0     107.814    108.836     -1.022      0.012      0.516
 P1   C4 #8      N1    75    3   40    0     125.431    122.163      3.268      0.181      0.790
 P1   C4 #8      N2    75    3   40    0     120.236    122.163     -1.927      0.065      0.790
 N1   C4 #8      N2    40    3   40    0     114.308    117.002     -2.694      0.186      1.146
 N1   C5 #9      H51   40    1    5    0     110.981    109.870      1.111      0.019      0.719
 N1   C5 #9      H52   40    1    5    0     110.162    109.870      0.292      0.001      0.719
 N1   C5 #9      H53   40    1    5    0     111.173    109.870      1.303      0.027      0.719
 H51  C5 #9      H52    5    1    5    0     107.532    108.836     -1.304      0.019      0.516
 H51  C5 #9      H53    5    1    5    0     108.509    108.836     -0.327      0.001      0.516
 H52  C5 #9      H53    5    1    5    0     108.369    108.836     -0.467      0.002      0.516
 N1   C6 #10     H61   40    1    5    0     110.612    109.870      0.742      0.009      0.719
 N1   C6 #10     H63   40    1    5    0     110.256    109.870      0.386      0.002      0.719
 N1   C6 #10     H1    40    1    5    0     111.314    109.870      1.444      0.033      0.719
 H61  C6 #10     H63    5    1    5    0     107.402    108.836     -1.434      0.024      0.516
 H61  C6 #10     H1     5    1    5    0     108.677    108.836     -0.159      0.000      0.516
 H63  C6 #10     H1     5    1    5    0     108.467    108.836     -0.369      0.002      0.516
 N2   C7 #11     C8    40    1    1    0     114.155    108.678      5.477      0.715      1.130
 N2   C7 #11     H71   40    1    5    0     109.164    109.870     -0.706      0.008      0.719
 N2   C7 #11     H72   40    1    5    0     109.915    109.870      0.045      0.000      0.719
 C8   C7 #11     H71    1    1    5    0     109.475    110.549     -1.074      0.016      0.636
 C8   C7 #11     H72    1    1    5    0     108.194    110.549     -2.355      0.079      0.636
 H71  C7 #11     H72    5    1    5    0     105.585    108.836     -3.251      0.122      0.516
 C7   C8 #12     H81    1    1    5    0     111.743    110.549      1.194      0.020      0.636
 C7   C8 #12     H82    1    1    5    0     109.824    110.549     -0.725      0.007      0.636
 C7   C8 #12     H83    1    1    5    0     111.874    110.549      1.325      0.024      0.636
 H81  C8 #12     H82    5    1    5    0     107.296    108.836     -1.540      0.027      0.516
 H81  C8 #12     H83    5    1    5    0     108.153    108.836     -0.683      0.005      0.516
 H82  C8 #12     H83    5    1    5    0     107.763    108.836     -1.073      0.013      0.516
 N2   C9 #13     C10   40    1    1    0     111.673    108.678      2.995      0.218      1.130
 N2   C9 #13     H91   40    1    5    0     109.427    109.870     -0.443      0.003      0.719
 N2   C9 #13     H92   40    1    5    0     111.203    109.870      1.333      0.028      0.719
 C10  C9 #13     H91    1    1    5    0     107.264    110.549     -3.285      0.154      0.636
 C10  C9 #13     H92    1    1    5    0     110.477    110.549     -0.072      0.000      0.636
 H91  C9 #13     H92    5    1    5    0     106.585    108.836     -2.251      0.058      0.516
 C9   C10 #14    H101   1    1    5    0     111.642    110.549      1.093      0.017      0.636
 C9   C10 #14    H102   1    1    5    0     110.128    110.549     -0.421      0.002      0.636
 C9   C10 #14    H103   1    1    5    0     111.093    110.549      0.544      0.004      0.636
 H101 C10 #14    H102   5    1    5    0     107.563    108.836     -1.273      0.018      0.516
 H101 C10 #14    H103   5    1    5    0     108.059    108.836     -0.777      0.007      0.516
 H102 C10 #14    H103   5    1    5    0     108.218    108.836     -0.618      0.004      0.516

     TOTAL ANGLE STRAIN ENERGY =     7.7762


 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
 -------------------------------------------------------------------------------------------------
 SI1  P1 #1      C4    19   75    3    0     104.510     12.540      0.019      0.150      0.250
 C4   P1 #1      SI1    3   75   19    0     104.510     12.540      0.000      0.001      0.250
 P1   SI1 #2     C1    75   19    1    0     106.217     -5.416      0.019     -0.065      0.250
 C1   SI1 #2     P1     1   19   75    0     106.217     -5.416      0.061     -0.209      0.250
 P1   SI1 #2     C2    75   19    1    0     112.140      0.507      0.019      0.006      0.250
 C2   SI1 #2     P1     1   19   75    0     112.140      0.507      0.039      0.012      0.250
 P1   SI1 #2     C3    75   19    1    0     112.254      0.621      0.019      0.007      0.250
 C3   SI1 #2     P1     1   19   75    0     112.254      0.621      0.038      0.015      0.250
 C1   SI1 #2     C2     1   19    1    0     107.623     -5.716      0.061     -0.265      0.300
 C2   SI1 #2     C1     1   19    1    0     107.623     -5.716      0.039     -0.167      0.300
 C1   SI1 #2     C3     1   19    1    0     107.629     -5.710      0.061     -0.264      0.300
 C3   SI1 #2     C1     1   19    1    0     107.629     -5.710      0.038     -0.162      0.300
 C2   SI1 #2     C3     1   19    1    0     110.665     -2.674      0.039     -0.078      0.300
 C3   SI1 #2     C2     1   19    1    0     110.665     -2.674      0.038     -0.076      0.300
 C4   N1 #3      C5     3   40    1    0     117.535     -0.784      0.009     -0.005      0.300
 C5   N1 #3      C4     1   40    3    0     117.535     -0.784      0.021     -0.012      0.300
 C4   N1 #3      C6     3   40    1    0     116.845     -1.474      0.009     -0.010      0.300
 C6   N1 #3      C4     1   40    3    0     116.845     -1.474      0.023     -0.025      0.300
 C5   N1 #3      C6     1   40    1    0     111.531     -2.172      0.021     -0.034      0.300
 C6   N1 #3      C5     1   40    1    0     111.531     -2.172      0.023     -0.037      0.300
 C4   N2 #4      C7     3   40    1    0     118.847      0.528      0.017      0.007      0.300
 C7   N2 #4      C4     1   40    3    0     118.847      0.528      0.029      0.012      0.300
 C4   N2 #4      C9     3   40    1    0     118.319      0.000      0.017      0.000      0.300
 C9   N2 #4      C4     1   40    3    0     118.319      0.000      0.029      0.000      0.300
 C7   N2 #4      C9     1   40    1    0     116.806      3.103      0.029      0.068      0.300
 C9   N2 #4      C7     1   40    1    0     116.806      3.103      0.029      0.067      0.300
 SI1  C1 #5      H11   19    1    5    0     110.708     -2.487      0.061     -0.134      0.350
 H11  C1 #5      SI1    5    1   19    0     110.708     -2.487      0.001      0.000      0.050
 SI1  C1 #5      H12   19    1    5    0     110.165     -3.030      0.061     -0.164      0.350
 H12  C1 #5      SI1    5    1   19    0     110.165     -3.030      0.001      0.000      0.050
 SI1  C1 #5      H13   19    1    5    0     110.710     -2.485      0.061     -0.134      0.350
 H13  C1 #5      SI1    5    1   19    0     110.710     -2.485      0.001      0.000      0.050
 H11  C1 #5      H12    5    1    5    0     108.287     -0.549      0.001      0.000      0.115
 H12  C1 #5      H11    5    1    5    0     108.287     -0.549      0.001      0.000      0.115
 H11  C1 #5      H13    5    1    5    0     108.606     -0.230      0.001      0.000      0.115
 H13  C1 #5      H11    5    1    5    0     108.606     -0.230      0.001      0.000      0.115
 H12  C1 #5      H13    5    1    5    0     108.287     -0.549      0.001      0.000      0.115
 H13  C1 #5      H12    5    1    5    0     108.287     -0.549      0.001      0.000      0.115
 SI1  C2 #6      H21   19    1    5    0     111.635     -1.560      0.039     -0.053      0.350
 H21  C2 #6      SI1    5    1   19    0     111.635     -1.560      0.000      0.000      0.050
 SI1  C2 #6      H22   19    1    5    0     111.144     -2.051      0.039     -0.070      0.350
 H22  C2 #6      SI1    5    1   19    0     111.144     -2.051      0.001      0.000      0.050
 SI1  C2 #6      H23   19    1    5    0     110.341     -2.854      0.039     -0.098      0.350
 H23  C2 #6      SI1    5    1   19    0     110.341     -2.854      0.002     -0.001      0.050
 H21  C2 #6      H22    5    1    5    0     108.296     -0.540      0.000      0.000      0.115
 H22  C2 #6      H21    5    1    5    0     108.296     -0.540      0.001      0.000      0.115
 H21  C2 #6      H23    5    1    5    0     107.430     -1.406      0.000      0.000      0.115
 H23  C2 #6      H21    5    1    5    0     107.430     -1.406      0.002     -0.001      0.115
 H22  C2 #6      H23    5    1    5    0     107.839     -0.997      0.001      0.000      0.115
 H23  C2 #6      H22    5    1    5    0     107.839     -0.997      0.002      0.000      0.115
 SI1  C3 #7      H31   19    1    5    0     111.593     -1.602      0.038     -0.053      0.350
 H31  C3 #7      SI1    5    1   19    0     111.593     -1.602     -0.001      0.000      0.050
 SI1  C3 #7      H32   19    1    5    0     110.343     -2.852      0.038     -0.095      0.350
 H32  C3 #7      SI1    5    1   19    0     110.343     -2.852      0.002     -0.001      0.050
 SI1  C3 #7      H33   19    1    5    0     111.228     -1.967      0.038     -0.065      0.350
 H33  C3 #7      SI1    5    1   19    0     111.228     -1.967      0.001      0.000      0.050
 H31  C3 #7      H32    5    1    5    0     107.352     -1.484     -0.001      0.000      0.115
 H32  C3 #7      H31    5    1    5    0     107.352     -1.484      0.002     -0.001      0.115
 H31  C3 #7      H33    5    1    5    0     108.351     -0.485     -0.001      0.000      0.115
 H33  C3 #7      H31    5    1    5    0     108.351     -0.485      0.001      0.000      0.115
 H32  C3 #7      H33    5    1    5    0     107.814     -1.022      0.002      0.000      0.115
 H33  C3 #7      H32    5    1    5    0     107.814     -1.022      0.001      0.000      0.115
 P1   C4 #8      N1    75    3   40    0     125.431      3.268      0.000      0.001      0.500
 N1   C4 #8      P1    40    3   75    0     125.431      3.268      0.009      0.022      0.300
 P1   C4 #8      N2    75    3   40    0     120.236     -1.927      0.000      0.000      0.500
 N2   C4 #8      P1    40    3   75    0     120.236     -1.927      0.017     -0.025      0.300
 N1   C4 #8      N2    40    3   40    0     114.308     -2.694      0.009     -0.030      0.482
 N2   C4 #8      N1    40    3   40    0     114.308     -2.694      0.017     -0.056      0.482
 N1   C5 #9      H51   40    1    5    0     110.981      1.111      0.021      0.019      0.335
 H51  C5 #9      N1     5    1   40    0     110.981      1.111      0.002      0.000      0.023
 N1   C5 #9      H52   40    1    5    0     110.162      0.292      0.021      0.005      0.335
 H52  C5 #9      N1     5    1   40    0     110.162      0.292      0.002      0.000      0.023
 N1   C5 #9      H53   40    1    5    0     111.173      1.303      0.021      0.023      0.335
 H53  C5 #9      N1     5    1   40    0     111.173      1.303      0.002      0.000      0.023
 H51  C5 #9      H52    5    1    5    0     107.532     -1.304      0.002     -0.001      0.115
 H52  C5 #9      H51    5    1    5    0     107.532     -1.304      0.002     -0.001      0.115
 H51  C5 #9      H53    5    1    5    0     108.509     -0.327      0.002      0.000      0.115
 H53  C5 #9      H51    5    1    5    0     108.509     -0.327      0.002      0.000      0.115
 H52  C5 #9      H53    5    1    5    0     108.369     -0.467      0.002      0.000      0.115
 H53  C5 #9      H52    5    1    5    0     108.369     -0.467      0.002      0.000      0.115
 N1   C6 #10     H61   40    1    5    0     110.612      0.742      0.023      0.014      0.335
 H61  C6 #10     N1     5    1   40    0     110.612      0.742      0.002      0.000      0.023
 N1   C6 #10     H63   40    1    5    0     110.256      0.386      0.023      0.007      0.335
 H63  C6 #10     N1     5    1   40    0     110.256      0.386      0.002      0.000      0.023
 N1   C6 #10     H1    40    1    5    0     111.314      1.444      0.023      0.027      0.335
 H1   C6 #10     N1     5    1   40    0     111.314      1.444      0.002      0.000      0.023
 H61  C6 #10     H63    5    1    5    0     107.402     -1.434      0.002     -0.001      0.115
 H63  C6 #10     H61    5    1    5    0     107.402     -1.434      0.002     -0.001      0.115
 H61  C6 #10     H1     5    1    5    0     108.677     -0.159      0.002      0.000      0.115
 H1   C6 #10     H61    5    1    5    0     108.677     -0.159      0.002      0.000      0.115
 H63  C6 #10     H1     5    1    5    0     108.467     -0.369      0.002      0.000      0.115
 H1   C6 #10     H63    5    1    5    0     108.467     -0.369      0.002      0.000      0.115
 N2   C7 #11     C8    40    1    1    0     114.155      5.477      0.029      0.120      0.300
 C8   C7 #11     N2     1    1   40    0     114.155      5.477      0.013      0.054      0.300
 N2   C7 #11     H71   40    1    5    0     109.164     -0.706      0.029     -0.017      0.335
 H71  C7 #11     N2     5    1   40    0     109.164     -0.706      0.003      0.000      0.023
 N2   C7 #11     H72   40    1    5    0     109.915      0.045      0.029      0.001      0.335
 H72  C7 #11     N2     5    1   40    0     109.915      0.045      0.003      0.000      0.023
 C8   C7 #11     H71    1    1    5    0     109.475     -1.074      0.013     -0.008      0.227
 H71  C7 #11     C8     5    1    1    0     109.475     -1.074      0.003      0.000      0.070
 C8   C7 #11     H72    1    1    5    0     108.194     -2.355      0.013     -0.017      0.227
 H72  C7 #11     C8     5    1    1    0     108.194     -2.355      0.003     -0.001      0.070
 H71  C7 #11     H72    5    1    5    0     105.585     -3.251      0.003     -0.002      0.115
 H72  C7 #11     H71    5    1    5    0     105.585     -3.251      0.003     -0.003      0.115
 C7   C8 #12     H81    1    1    5    0     111.743      1.194      0.013      0.009      0.227
 H81  C8 #12     C7     5    1    1    0     111.743      1.194      0.001      0.000      0.070
 C7   C8 #12     H82    1    1    5    0     109.824     -0.725      0.013     -0.005      0.227
 H82  C8 #12     C7     5    1    1    0     109.824     -0.725      0.002      0.000      0.070
 C7   C8 #12     H83    1    1    5    0     111.874      1.325      0.013      0.010      0.227
 H83  C8 #12     C7     5    1    1    0     111.874      1.325      0.000      0.000      0.070
 H81  C8 #12     H82    5    1    5    0     107.296     -1.540      0.001      0.000      0.115
 H82  C8 #12     H81    5    1    5    0     107.296     -1.540      0.002     -0.001      0.115
 H81  C8 #12     H83    5    1    5    0     108.153     -0.683      0.001      0.000      0.115
 H83  C8 #12     H81    5    1    5    0     108.153     -0.683      0.000      0.000      0.115
 H82  C8 #12     H83    5    1    5    0     107.763     -1.073      0.002     -0.001      0.115
 H83  C8 #12     H82    5    1    5    0     107.763     -1.073      0.000      0.000      0.115
 N2   C9 #13     C10   40    1    1    0     111.673      2.995      0.029      0.065      0.300
 C10  C9 #13     N2     1    1   40    0     111.673      2.995      0.013      0.029      0.300
 N2   C9 #13     H91   40    1    5    0     109.427     -0.443      0.029     -0.011      0.335
 H91  C9 #13     N2     5    1   40    0     109.427     -0.443      0.005      0.000      0.023
 N2   C9 #13     H92   40    1    5    0     111.203      1.333      0.029      0.032      0.335
 H92  C9 #13     N2     5    1   40    0     111.203      1.333      0.002      0.000      0.023
 C10  C9 #13     H91    1    1    5    0     107.264     -3.285      0.013     -0.024      0.227
 H91  C9 #13     C10    5    1    1    0     107.264     -3.285      0.005     -0.003      0.070
 C10  C9 #13     H92    1    1    5    0     110.477     -0.072      0.013     -0.001      0.227
 H92  C9 #13     C10    5    1    1    0     110.477     -0.072      0.002      0.000      0.070
 H91  C9 #13     H92    5    1    5    0     106.585     -2.251      0.005     -0.003      0.115
 H92  C9 #13     H91    5    1    5    0     106.585     -2.251      0.002     -0.001      0.115
 C9   C10 #14    H101   1    1    5    0     111.642      1.093      0.013      0.008      0.227
 H101 C10 #14    C9     5    1    1    0     111.642      1.093      0.001      0.000      0.070
 C9   C10 #14    H102   1    1    5    0     110.128     -0.421      0.013     -0.003      0.227
 H102 C10 #14    C9     5    1    1    0     110.128     -0.421      0.002      0.000      0.070
 C9   C10 #14    H103   1    1    5    0     111.093      0.544      0.013      0.004      0.227
 H103 C10 #14    C9     5    1    1    0     111.093      0.544      0.002      0.000      0.070
 H101 C10 #14    H102   5    1    5    0     107.563     -1.273      0.001      0.000      0.115
 H102 C10 #14    H101   5    1    5    0     107.563     -1.273      0.002     -0.001      0.115
 H101 C10 #14    H103   5    1    5    0     108.059     -0.777      0.001      0.000      0.115
 H103 C10 #14    H101   5    1    5    0     108.059     -0.777      0.002      0.000      0.115
 H102 C10 #14    H103   5    1    5    0     108.218     -0.618      0.002      0.000      0.115
 H103 C10 #14    H102   5    1    5    0     108.218     -0.618      0.002      0.000      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =    -1.7069


 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   N1   C5   C6 #10         3 40  1  1        37.729      -0.156     -0.005
 C4   N1   C6   C5 #9          3 40  1  1       -37.456      -0.154     -0.005
 C5   N1   C6   C4 #8          1 40  1  3        35.685      -0.140     -0.005
 C4   N2   C7   C9 #13         3 40  1  1        24.543      -0.066     -0.005
 C4   N2   C9   C7 #11         3 40  1  1       -24.412      -0.065     -0.005
 C7   N2   C9   C4 #8          1 40  1  3        24.057      -0.063     -0.005
 P1   C4   N1   N2 #4         75  3 40 40        -1.639       0.008      0.130
 P1   C4   N2   N1 #3         75  3 40 40         1.546       0.007      0.130
 N1   C4   N2   P1 #1         40  3 40 75        -1.465       0.006      0.130

     TOTAL OUT-OF-PLANE STRAIN ENERGY =    -0.6236


 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   SI1 #2     C1 #5      H11      75  19   1   5     0     -60.310     0.000   0.000   0.000   0.150
 P1   SI1 #2     C1 #5      H12      75  19   1   5     0     179.942     0.000   0.000   0.000   0.150
 P1   SI1 #2     C1 #5      H13      75  19   1   5     0      60.193     0.000   0.000   0.000   0.150
 P1   SI1 #2     C2 #6      H21      75  19   1   5     0      73.904     0.019   0.000   0.000   0.150
 P1   SI1 #2     C2 #6      H22      75  19   1   5     0     -47.126     0.016   0.000   0.000   0.150
 P1   SI1 #2     C2 #6      H23      75  19   1   5     0    -166.708     0.017   0.000   0.000   0.150
 P1   SI1 #2     C3 #7      H31      75  19   1   5     0     -75.783     0.024   0.000   0.000   0.150
 P1   SI1 #2     C3 #7      H32      75  19   1   5     0     164.954     0.022   0.000   0.000   0.150
 P1   SI1 #2     C3 #7      H33      75  19   1   5     0      45.347     0.021   0.000   0.000   0.150
 P1   C4 #8      N1 #3      C5       75   3  40   1     0    -105.954     3.605   0.000   3.900   0.000
 P1   C4 #8      N1 #3      C6       75   3  40   1     0     117.348     3.077   0.000   3.900   0.000
 P1   C4 #8      N2 #4      C7       75   3  40   1     0      87.215     3.891   0.000   3.900   0.000
 P1   C4 #8      N2 #4      C9       75   3  40   1     0     -64.630     3.184   0.000   3.900   0.000
 SI1  P1 #1      C4 #8      N1       19  75   3  40     0      -0.895     0.005   0.000  19.000   0.000
 SI1  P1 #1      C4 #8      N2       19  75   3  40     0     177.207     0.045   0.000  19.000   0.000
 N1   C4 #8      N2 #4      C7       40   3  40   1     0     -94.481     3.876   0.000   3.900   0.000
 N1   C4 #8      N2 #4      C9       40   3  40   1     0     113.673     3.271   0.000   3.900   0.000
 N2   C4 #8      N1 #3      C5       40   3  40   1     0      75.844     3.667   0.000   3.900   0.000
 N2   C4 #8      N1 #3      C6       40   3  40   1     0     -60.854     2.975   0.000   3.900   0.000
 N2   C7 #11     C8 #12     H81      40   1   1   5     0     -64.924     0.005   0.000   0.000   0.300
 N2   C7 #11     C8 #12     H82      40   1   1   5     0     176.128     0.003   0.000   0.000   0.300
 N2   C7 #11     C8 #12     H83      40   1   1   5     0      56.513     0.002   0.000   0.000   0.300
 N2   C9 #13     C10 #14    H101     40   1   1   5     0     -67.504     0.011   0.000   0.000   0.300
 N2   C9 #13     C10 #14    H102     40   1   1   5     0     173.078     0.010   0.000   0.000   0.300
 N2   C9 #13     C10 #14    H103     40   1   1   5     0      53.194     0.009   0.000   0.000   0.300
 C1   SI1 #2     P1 #1      C4        1  19  75   3     0    -176.411     0.000   0.000   0.000   0.000
 C1   SI1 #2     C2 #6      H21       1  19   1   5     0    -169.635     0.011   0.000   0.000   0.150
 C1   SI1 #2     C2 #6      H22       1  19   1   5     0      69.336     0.009   0.000   0.000   0.150
 C1   SI1 #2     C2 #6      H23       1  19   1   5     0     -50.247     0.010   0.000   0.000   0.150
 C1   SI1 #2     C3 #7      H31       1  19   1   5     0     167.688     0.015   0.000   0.000   0.150
 C1   SI1 #2     C3 #7      H32       1  19   1   5     0      48.424     0.013   0.000   0.000   0.150
 C1   SI1 #2     C3 #7      H33       1  19   1   5     0     -71.182     0.012   0.000   0.000   0.150
 C2   SI1 #2     P1 #1      C4        1  19  75   3     0     -59.106     0.000   0.000   0.000   0.000
 C2   SI1 #2     C1 #5      H11       1  19   1   5     0     179.412     0.000   0.000   0.000   0.150
 C2   SI1 #2     C1 #5      H12       1  19   1   5     0      59.663     0.000   0.000   0.000   0.150
 C2   SI1 #2     C1 #5      H13       1  19   1   5     0     -60.086     0.000   0.000   0.000   0.150
 C2   SI1 #2     C3 #7      H31       1  19   1   5     0      50.341     0.009   0.000   0.000   0.150
 C2   SI1 #2     C3 #7      H32       1  19   1   5     0     -68.922     0.008   0.000   0.000   0.150
 C2   SI1 #2     C3 #7      H33       1  19   1   5     0     171.472     0.007   0.000   0.000   0.150
 C3   SI1 #2     P1 #1      C4        1  19  75   3     0      66.215     0.000   0.000   0.000   0.000
 C3   SI1 #2     C1 #5      H11       1  19   1   5     0      60.106     0.000   0.000   0.000   0.150
 C3   SI1 #2     C1 #5      H12       1  19   1   5     0     -59.643     0.000   0.000   0.000   0.150
 C3   SI1 #2     C1 #5      H13       1  19   1   5     0    -179.391     0.000   0.000   0.000   0.150
 C3   SI1 #2     C2 #6      H21       1  19   1   5     0     -52.284     0.006   0.000   0.000   0.150
 C3   SI1 #2     C2 #6      H22       1  19   1   5     0    -173.314     0.005   0.000   0.000   0.150
 C3   SI1 #2     C2 #6      H23       1  19   1   5     0      67.103     0.005   0.000   0.000   0.150
 C4   N1 #3      C5 #9      H51       3  40   1   5     0      42.573     0.049   0.000   0.000   0.250
 C4   N1 #3      C5 #9      H52       3  40   1   5     0     161.553     0.054   0.000   0.000   0.250
 C4   N1 #3      C5 #9      H53       3  40   1   5     0     -78.300     0.053   0.000   0.000   0.250
 C4   N1 #3      C6 #10     H61       3  40   1   5     0     -46.005     0.032   0.000   0.000   0.250
 C4   N1 #3      C6 #10     H63       3  40   1   5     0    -164.650     0.038   0.000   0.000   0.250
 C4   N1 #3      C6 #10     H1        3  40   1   5     0      74.925     0.036   0.000   0.000   0.250
 C4   N2 #4      C7 #11     C8        3  40   1   1     0     -96.548     0.167   0.000   0.000   0.250
 C4   N2 #4      C7 #11     H71       3  40   1   5     0     140.586     0.184   0.000   0.000   0.250
 C4   N2 #4      C7 #11     H72       3  40   1   5     0      25.218     0.156   0.000   0.000   0.250
 C4   N2 #4      C9 #13     C10       3  40   1   1     0    -144.363     0.161   0.000   0.000   0.250
 C4   N2 #4      C9 #13     H91       3  40   1   5     0     -25.757     0.153   0.000   0.000   0.250
 C4   N2 #4      C9 #13     H92       3  40   1   5     0      91.724     0.136   0.000   0.000   0.250
 C5   N1 #3      C6 #10     H61       1  40   1   5     0     174.822     0.005   0.000   0.000   0.250
 C5   N1 #3      C6 #10     H63       1  40   1   5     0      56.177     0.002   0.000   0.000   0.250
 C5   N1 #3      C6 #10     H1        1  40   1   5     0     -64.248     0.003   0.000   0.000   0.250
 C6   N1 #3      C5 #9      H51       1  40   1   5     0    -178.562     0.000   0.000   0.000   0.250
 C6   N1 #3      C5 #9      H52       1  40   1   5     0     -59.583     0.000   0.000   0.000   0.250
 C6   N1 #3      C5 #9      H53       1  40   1   5     0      60.564     0.000   0.000   0.000   0.250
 C7   N2 #4      C9 #13     C10       1  40   1   1     0      63.222     0.002   0.000   0.000   0.250
 C7   N2 #4      C9 #13     H91       1  40   1   5     0    -178.172     0.001   0.000   0.000   0.250
 C7   N2 #4      C9 #13     H92       1  40   1   5     0     -60.691     0.000   0.000   0.000   0.250
 C8   C7 #11     N2 #4      C9        1   1  40   1     0      55.717     0.003   0.000   0.000   0.250
 C9   N2 #4      C7 #11     H71       1  40   1   5     0     -67.150     0.009   0.000   0.000   0.250
 C9   N2 #4      C7 #11     H72       1  40   1   5     0     177.482     0.001   0.000   0.000   0.250
 H71  C7 #11     C8 #12     H81       5   1   1   5     0      57.773    -0.773   0.284  -1.386   0.314
 H71  C7 #11     C8 #12     H82       5   1   1   5     0     -61.175    -0.853   0.284  -1.386   0.314
 H71  C7 #11     C8 #12     H83       5   1   1   5     0     179.210     0.000   0.284  -1.386   0.314
 H72  C7 #11     C8 #12     H81       5   1   1   5     0     172.367    -0.011   0.284  -1.386   0.314
 H72  C7 #11     C8 #12     H82       5   1   1   5     0      53.420    -0.658   0.284  -1.386   0.314
 H72  C7 #11     C8 #12     H83       5   1   1   5     0     -66.196    -0.953   0.284  -1.386   0.314
 H91  C9 #13     C10 #14    H101      5   1   1   5     0     172.609    -0.010   0.284  -1.386   0.314
 H91  C9 #13     C10 #14    H102      5   1   1   5     0      53.192    -0.652   0.284  -1.386   0.314
 H91  C9 #13     C10 #14    H103      5   1   1   5     0     -66.693    -0.961   0.284  -1.386   0.314
 H92  C9 #13     C10 #14    H101      5   1   1   5     0      56.817    -0.749   0.284  -1.386   0.314
 H92  C9 #13     C10 #14    H102      5   1   1   5     0     -62.601    -0.884   0.284  -1.386   0.314
 H92  C9 #13     C10 #14    H103      5   1   1   5     0     177.515    -0.001   0.284  -1.386   0.314

   TOTAL TORSION STRAIN ENERGY =    22.6088


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

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
   -64.061    15.926    52.961   -37.035  -102.596    22.609

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 N1 #3      SI1 #2      3.247    2.539    4.249   -1.710  -35.162  4.477  0.107 
 N2 #4      SI1 #2      4.493   -0.107    0.102   -0.209  -25.513  4.477  0.107 
 C2 #6      N1 #3       3.433    0.026    0.355   -0.328    6.050  3.914  0.070 
 C3 #7      N1 #3       3.567   -0.033    0.224   -0.256    5.826  3.914  0.070 
 C4 #8      C2 #6       3.769   -0.060    0.127   -0.188   -1.824  3.961  0.068 
 C4 #8      C3 #7       3.854   -0.066    0.096   -0.162   -1.784  3.961  0.068 
 C5 #9      P1 #1       3.731    0.183    0.846   -0.663  -14.499  4.393  0.115 
 C5 #9      SI1 #2      4.032   -0.022    0.409   -0.431   17.731  4.490  0.107 
 C5 #9      N2 #4       3.065    0.590    1.273   -0.683  -23.263  3.914  0.070 
 C5 #9      C2 #6       4.439   -0.048    0.014   -0.062   -2.198  3.938  0.068 
 C5 #9      C3 #7       3.636   -0.044    0.184   -0.228   -2.677  3.938  0.068 
 C6 #10     P1 #1       3.813    0.081    0.657   -0.576  -14.192  4.393  0.115 
 C6 #10     SI1 #2      4.194   -0.081    0.252   -0.334   17.053  4.490  0.107 
 C6 #10     N2 #4       2.921    1.163    2.092   -0.930  -24.390  3.914  0.070 
 C6 #10     C2 #6       3.716   -0.057    0.141   -0.198   -2.620  3.938  0.068 
 C7 #11     P1 #1       3.526    0.645    1.601   -0.956  -15.333  4.393  0.115 
 C7 #11     SI1 #2      5.367   -0.056    0.010   -0.066   13.361  4.490  0.107 
 C7 #11     N1 #3       3.258    0.190    0.650   -0.461  -21.904  3.914  0.070 
 C7 #11     C5 #9       3.390    0.068    0.428   -0.359   13.151  3.938  0.068 
 C7 #11     C6 #10      4.053   -0.065    0.047   -0.112   11.026  3.938  0.068 
 C8 #12     P1 #1       3.797    0.098    0.691   -0.593    0.000  4.393  0.115 
 C8 #12     N1 #3       4.475   -0.046    0.012   -0.058    0.000  3.914  0.070 
 C8 #12     C4 #8       3.383    0.091    0.470   -0.378    0.000  3.961  0.068 
 C9 #13     P1 #1       3.304    1.722    3.173   -1.451  -16.347  4.393  0.115 
 C9 #13     SI1 #2      5.226   -0.064    0.015   -0.079   13.717  4.490  0.107 
 C9 #13     N1 #3       3.409    0.041    0.385   -0.343  -20.947  3.914  0.070 
 C9 #13     C5 #9       4.402   -0.049    0.016   -0.065   10.162  3.938  0.068 
 C9 #13     C6 #10      3.536   -0.014    0.259   -0.274   12.617  3.938  0.068 
 C9 #13     C8 #12      3.039    0.713    1.441   -0.728    0.000  3.938  0.068 
 C10 #14    P1 #1       4.785   -0.093    0.038   -0.131    0.000  4.393  0.115 
 C10 #14    N1 #3       4.317   -0.054    0.020   -0.073    0.000  3.914  0.070 
 C10 #14    C4 #8       3.682   -0.048    0.170   -0.218    0.000  3.961  0.068 
 C10 #14    C6 #10      4.091   -0.064    0.041   -0.106    0.000  3.938  0.068 
 C10 #14    C7 #11      3.058    0.648    1.346   -0.698    0.000  3.938  0.068 
 C10 #14    C8 #12      3.680   -0.052    0.159   -0.211    0.000  3.938  0.068 
 H11 #15    P1 #1       3.457    0.116    0.369   -0.253    0.000  4.182  0.037 
 H11 #15    C3 #7       3.239   -0.007    0.105   -0.112    0.000  3.599  0.028 
 H12 #16    P1 #1       4.303   -0.035    0.025   -0.061    0.000  4.182  0.037 
 H12 #16    C2 #6       3.227   -0.005    0.109   -0.114    0.000  3.599  0.028 
 H12 #16    C3 #7       3.226   -0.005    0.110   -0.114    0.000  3.599  0.028 
 H13 #17    P1 #1       3.456    0.117    0.370   -0.253    0.000  4.182  0.037 
 H13 #17    C2 #6       3.239   -0.007    0.104   -0.112    0.000  3.599  0.028 
 H21 #18    P1 #1       3.729   -0.002    0.152   -0.155    0.000  4.182  0.037 
 H21 #18    N1 #3       2.866    0.161    0.405   -0.244    0.000  3.563  0.030 
 H21 #18    C3 #7       3.241   -0.007    0.104   -0.111    0.000  3.599  0.028 
 H21 #18    C4 #8       3.568   -0.027    0.035   -0.062    0.000  3.633  0.027 
 H21 #18    C5 #9       3.785   -0.026    0.015   -0.040    0.000  3.599  0.028 
 H21 #18    C6 #10      2.915    0.134    0.354   -0.221    0.000  3.599  0.028 
 H22 #19    P1 #1       3.485    0.096    0.336   -0.240    0.000  4.182  0.037 
 H22 #19    N1 #3       3.802   -0.026    0.013   -0.039    0.000  3.563  0.030 
 H22 #19    C1 #5       3.322   -0.018    0.077   -0.095    0.000  3.599  0.028 
 H22 #19    C4 #8       3.910   -0.023    0.011   -0.034    0.000  3.633  0.027 
 H22 #19    C6 #10      3.860   -0.024    0.011   -0.035    0.000  3.599  0.028 
 H23 #20    P1 #1       4.372   -0.034    0.021   -0.055    0.000  4.182  0.037 
 H23 #20    C1 #5       3.146    0.013    0.148   -0.135    0.000  3.599  0.028 
 H23 #20    C3 #7       3.342   -0.020    0.071   -0.091    0.000  3.599  0.028 
 H23 #20    H12 #16     2.956   -0.022    0.023   -0.045    0.000  2.970  0.022 
 H31 #21    P1 #1       3.748   -0.006    0.144   -0.150    0.000  4.182  0.037 
 H31 #21    N1 #3       3.038    0.042    0.210   -0.168    0.000  3.563  0.030 
 H31 #21    C2 #6       3.225   -0.005    0.110   -0.115    0.000  3.599  0.028 
 H31 #21    C4 #8       3.677   -0.027    0.024   -0.051    0.000  3.633  0.027 
 H31 #21    C5 #9       2.839    0.211    0.473   -0.262    0.000  3.599  0.028 
 H31 #21    H21 #18     3.013   -0.021    0.018   -0.039    0.000  2.970  0.022 
 H32 #22    P1 #1       4.369   -0.034    0.021   -0.055    0.000  4.182  0.037 
 H32 #22    C1 #5       3.131    0.017    0.156   -0.139    0.000  3.599  0.028 
 H32 #22    C2 #6       3.358   -0.021    0.067   -0.088    0.000  3.599  0.028 
 H32 #22    H12 #16     2.942   -0.022    0.024   -0.046    0.000  2.970  0.022 
 H33 #23    P1 #1       3.475    0.103    0.348   -0.244    0.000  4.182  0.037 
 H33 #23    C1 #5       3.339   -0.020    0.072   -0.092    0.000  3.599  0.028 
 H33 #23    C5 #9       3.846   -0.024    0.012   -0.036    0.000  3.599  0.028 
 H51 #24    P1 #1       3.556    0.056    0.267   -0.211    0.000  4.182  0.037 
 H51 #24    SI1 #2      3.849   -0.006    0.129   -0.135    0.000  4.290  0.033 
 H51 #24    N2 #4       3.333   -0.023    0.069   -0.092    0.000  3.563  0.030 
 H51 #24    C3 #7       3.157    0.010    0.142   -0.132    0.000  3.599  0.028 
 H51 #24    C4 #8       2.633    0.657    1.097   -0.441    0.000  3.633  0.027 
 H51 #24    C6 #10      3.384   -0.023    0.061   -0.084    0.000  3.599  0.028 
 H51 #24    C7 #11      3.357   -0.021    0.067   -0.088    0.000  3.599  0.028 
 H51 #24    H31 #21     2.498    0.045    0.178   -0.133    0.000  2.970  0.022 
 H51 #24    H33 #23     3.085   -0.020    0.013   -0.034    0.000  2.970  0.022 
 H52 #25    P1 #1       4.494   -0.031    0.014   -0.046    0.000  4.182  0.037 
 H52 #25    SI1 #2      4.283   -0.033    0.034   -0.067    0.000  4.290  0.033 
 H52 #25    C3 #7       3.634   -0.028    0.025   -0.053    0.000  3.599  0.028 
 H52 #25    C4 #8       3.331   -0.015    0.081   -0.097    0.000  3.633  0.027 
 H52 #25    C6 #10      2.680    0.481    0.860   -0.379    0.000  3.599  0.028 
 H52 #25    H31 #21     2.634    0.001    0.096   -0.094    0.000  2.970  0.022 
 H53 #26    P1 #1       4.393   -0.034    0.019   -0.053    0.000  4.182  0.037 
 H53 #26    N2 #4       3.004    0.059    0.239   -0.181    0.000  3.563  0.030 
 H53 #26    C4 #8       2.878    0.193    0.442   -0.249    0.000  3.633  0.027 
 H53 #26    C6 #10      2.702    0.430    0.789   -0.359    0.000  3.599  0.028 
 H53 #26    C7 #11      3.054    0.046    0.210   -0.163    0.000  3.599  0.028 
 H61 #27    P1 #1       3.703    0.004    0.166   -0.162    0.000  4.182  0.037 
 H61 #27    SI1 #2      4.103   -0.031    0.059   -0.089    0.000  4.290  0.033 
 H61 #27    N2 #4       3.142    0.006    0.141   -0.135    0.000  3.563  0.030 
 H61 #27    C2 #6       3.365   -0.022    0.066   -0.087    0.000  3.599  0.028 
 H61 #27    C4 #8       2.636    0.647    1.084   -0.437    0.000  3.633  0.027 
 H61 #27    C5 #9       3.380   -0.023    0.062   -0.085    0.000  3.599  0.028 
 H61 #27    C9 #13      3.343   -0.020    0.071   -0.091    0.000  3.599  0.028 
 H61 #27    H21 #18     2.724   -0.012    0.064   -0.076    0.000  2.970  0.022 
 H63 #28    P1 #1       4.587   -0.029    0.011   -0.040    0.000  4.182  0.037 
 H63 #28    SI1 #2      4.477   -0.031    0.019   -0.050    0.000  4.290  0.033 
 H63 #28    C2 #6       3.722   -0.027    0.018   -0.045    0.000  3.599  0.028 
 H63 #28    C4 #8       3.333   -0.015    0.081   -0.096    0.000  3.633  0.027 
 H63 #28    C5 #9       2.655    0.540    0.942   -0.402    0.000  3.599  0.028 
 H63 #28    H21 #18     2.719   -0.012    0.065   -0.077    0.000  2.970  0.022 
 H63 #28    H52 #25     2.438    0.079    0.234   -0.155    0.000  2.970  0.022 
 H63 #28    H53 #26     3.018   -0.021    0.018   -0.039    0.000  2.970  0.022 
 H71 #29    P1 #1       4.535   -0.030    0.013   -0.043    0.000  4.182  0.037 
 H71 #29    N1 #3       3.825   -0.025    0.012   -0.037    0.000  3.563  0.030 
 H71 #29    C4 #8       3.280   -0.009    0.098   -0.107    0.000  3.633  0.027 
 H71 #29    C5 #9       3.814   -0.025    0.013   -0.038    0.000  3.599  0.028 
 H71 #29    C9 #13      2.828    0.225    0.493   -0.268    0.000  3.599  0.028 
 H71 #29    C10 #14     2.787    0.280    0.574   -0.294    0.000  3.599  0.028 
 H72 #30    P1 #1       3.613    0.032    0.222   -0.190    0.000  4.182  0.037 
 H72 #30    N1 #3       3.079    0.026    0.179   -0.154    0.000  3.563  0.030 
 H72 #30    C4 #8       2.571    0.860    1.372   -0.512    0.000  3.633  0.027 
 H72 #30    C5 #9       2.787    0.280    0.574   -0.294    0.000  3.599  0.028 
 H72 #30    C9 #13      3.438   -0.026    0.050   -0.076    0.000  3.599  0.028 
 H72 #30    H51 #24     2.519    0.036    0.162   -0.126    0.000  2.970  0.022 
 H72 #30    H53 #26     2.493    0.048    0.182   -0.135    0.000  2.970  0.022 
 H81 #31    P1 #1       4.282   -0.036    0.027   -0.063    0.000  4.182  0.037 
 H81 #31    N2 #4       2.843    0.184    0.441   -0.257    0.000  3.563  0.030 
 H81 #31    C4 #8       3.908   -0.023    0.011   -0.034    0.000  3.633  0.027 
 H81 #31    C9 #13      2.807    0.252    0.533   -0.281    0.000  3.599  0.028 
 H81 #31    C10 #14     3.237   -0.007    0.105   -0.112    0.000  3.599  0.028 
 H81 #31    H71 #29     2.496    0.046    0.180   -0.134    0.000  2.970  0.022 
 H81 #31    H72 #30     3.059   -0.021    0.015   -0.036    0.000  2.970  0.022 
 H82 #32    N2 #4       3.445   -0.028    0.046   -0.074    0.000  3.563  0.030 
 H82 #32    H71 #29     2.490    0.049    0.185   -0.136    0.000  2.970  0.022 
 H82 #32    H72 #30     2.421    0.091    0.254   -0.163    0.000  2.970  0.022 
 H83 #33    P1 #1       3.161    0.515    0.965   -0.450    0.000  4.182  0.037 
 H83 #33    N2 #4       2.783    0.261    0.556   -0.295    0.000  3.563  0.030 
 H83 #33    C4 #8       3.244   -0.002    0.112   -0.115    0.000  3.633  0.027 
 H83 #33    C9 #13      3.338   -0.019    0.072   -0.092    0.000  3.599  0.028 
 H83 #33    H71 #29     3.074   -0.021    0.014   -0.034    0.000  2.970  0.022 
 H83 #33    H72 #30     2.533    0.030    0.152   -0.122    0.000  2.970  0.022 
 H91 #34    P1 #1       3.243    0.358    0.739   -0.381    0.000  4.182  0.037 
 H91 #34    N1 #3       3.333   -0.023    0.069   -0.092    0.000  3.563  0.030 
 H91 #34    C4 #8       2.554    0.926    1.460   -0.534    0.000  3.633  0.027 
 H91 #34    C6 #10      3.192    0.002    0.124   -0.123    0.000  3.599  0.028 
 H91 #34    C7 #11      3.436   -0.026    0.051   -0.076    0.000  3.599  0.028 
 H91 #34    H61 #27     2.682   -0.007    0.077   -0.084    0.000  2.970  0.022 
 H92 #35    P1 #1       3.332    0.234    0.554   -0.321    0.000  4.182  0.037 
 H92 #35    C4 #8       3.001    0.089    0.279   -0.190    0.000  3.633  0.027 
 H92 #35    C7 #11      2.809    0.249    0.528   -0.280    0.000  3.599  0.028 
 H92 #35    C8 #12      2.744    0.349    0.675   -0.325    0.000  3.599  0.028 
 H92 #35    H81 #31     2.276    0.250    0.492   -0.242    0.000  2.970  0.022 
 H92 #35    H83 #33     2.883   -0.021    0.031   -0.052    0.000  2.970  0.022 
 H101 #36   N2 #4       2.818    0.214    0.486   -0.272    0.000  3.563  0.030 
 H101 #36   C7 #11      2.836    0.214    0.477   -0.263    0.000  3.599  0.028 
 H101 #36   C8 #12      3.249   -0.009    0.101   -0.109    0.000  3.599  0.028 
 H101 #36   H71 #29     2.321    0.187    0.400   -0.213    0.000  2.970  0.022 
 H101 #36   H81 #31     2.708   -0.010    0.068   -0.079    0.000  2.970  0.022 
 H101 #36   H91 #34     3.051   -0.021    0.015   -0.036    0.000  2.970  0.022 
 H101 #36   H92 #35     2.504    0.042    0.173   -0.131    0.000  2.970  0.022 
 H102 #37   N2 #4       3.420   -0.028    0.050   -0.078    0.000  3.563  0.030 
 H102 #37   H91 #34     2.410    0.099    0.267   -0.168    0.000  2.970  0.022 
 H102 #37   H92 #35     2.518    0.036    0.162   -0.126    0.000  2.970  0.022 
 H103 #38   N2 #4       2.701    0.402    0.760   -0.358    0.000  3.563  0.030 
 H103 #38   C4 #8       3.763   -0.026    0.017   -0.044    0.000  3.633  0.027 
 H103 #38   C6 #10      3.540   -0.028    0.035   -0.063    0.000  3.599  0.028 
 H103 #38   C7 #11      3.341   -0.020    0.072   -0.091    0.000  3.599  0.028 
 H103 #38   H71 #29     2.915   -0.021    0.027   -0.049    0.000  2.970  0.022 
 H103 #38   H91 #34     2.513    0.038    0.166   -0.128    0.000  2.970  0.022 
 H103 #38   H92 #35     3.078   -0.021    0.014   -0.034    0.000  2.970  0.022 
 H1 #39     P1 #1       4.437   -0.033    0.017   -0.050    0.000  4.182  0.037 
 H1 #39     N2 #4       2.814    0.220    0.495   -0.275    0.000  3.563  0.030 
 H1 #39     C4 #8       2.846    0.230    0.498   -0.267    0.000  3.633  0.027 
 H1 #39     C5 #9       2.734    0.368    0.700   -0.333    0.000  3.599  0.028 
 H1 #39     C7 #11      3.778   -0.026    0.015   -0.041    0.000  3.599  0.028 
 H1 #39     C9 #13      3.321   -0.018    0.077   -0.095    0.000  3.599  0.028 
 H1 #39     C10 #14     3.476   -0.027    0.044   -0.070    0.000  3.599  0.028 
 H1 #39     H52 #25     3.105   -0.020    0.012   -0.032    0.000  2.970  0.022 
 H1 #39     H53 #26     2.552    0.024    0.139   -0.116    0.000  2.970  0.022 
 H1 #39     H103 #38    2.726   -0.012    0.063   -0.075    0.000  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


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

 New Subject Molecule:
                                                                       9832115521

 
 
 New Structure Name/Conformational Index: DARXID

 RING  1 HAS   1 SUBRINGS
      PI PAIR ON SP2-N           2
      PI PAIR ON SP2-N           3
 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>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 S1 #1        16    N1 #2        10    N2 #3        40    C1 #4         3
 C2 #5         2    C3 #6         2    C4 #7         1    C5 #8         1
 C11 #9       37    C21 #10      37    C31 #11      37    C41 #12      37
 C51 #13      37    C61 #14      37    H2 #15        5    H14 #16       5
 H24 #17       5    H34 #18       5    H15 #19       5    H25 #20       5
 H35 #21       5    H21 #22       5    H31 #23       5    H41 #24       5
 H51 #25       5    H61 #26       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 S1 #1       S=C    N1 #2       NC=S   N2 #3       NC=C   C1 #4       C=SN
 C2 #5       C=C    C3 #6       C=C    C4 #7       CR     C5 #8       CR  
 C11 #9      CB     C21 #10     CB     C31 #11     CB     C41 #12     CB  
 C51 #13     CB     C61 #14     CB     H2 #15      HC     H14 #16     HC  
 H24 #17     HC     H34 #18     HC     H15 #19     HC     H25 #20     HC  
 H35 #21     HC     H21 #22     HC     H31 #23     HC     H41 #24     HC  
 H51 #25     HC     H61 #26     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 S1 #1     -0.380    N1 #2     -0.157    N2 #3     -0.489    C1 #4      0.426
 C2 #5     -0.136    C3 #6     -0.038    C4 #7      0.138    C5 #8      0.369
 C11 #9     0.117    C21 #10   -0.150    C31 #11   -0.150    C41 #12   -0.150
 C51 #13   -0.150    C61 #14   -0.150    H2 #15     0.150    H14 #16    0.000
 H24 #17    0.000    H34 #18    0.000    H15 #19    0.000    H25 #20    0.000
 H35 #21    0.000    H21 #22    0.150    H31 #23    0.150    H41 #24    0.150
 H51 #25    0.150    H61 #26    0.150
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 S1 #1      0.000    N1 #2      0.000    N2 #3      0.000    C1 #4      0.000
 C2 #5      0.000    C3 #6      0.000    C4 #7      0.000    C5 #8      0.000
 C11 #9     0.000    C21 #10    0.000    C31 #11    0.000    C41 #12    0.000
 C51 #13    0.000    C61 #14    0.000    H2 #15     0.000    H14 #16    0.000
 H24 #17    0.000    H34 #18    0.000    H15 #19    0.000    H25 #20    0.000
 H35 #21    0.000    H21 #22    0.000    H31 #23    0.000    H41 #24    0.000
 H51 #25    0.000    H61 #26    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     66.08694
 
 Bond Stretching          3.65753
 Angle Bending           15.21358
 Out-of-Plane Bending    -1.36215
 Stretch-Bend            -0.18728
 Bond Torsion
     Rotatable Bonds      7.48072
     Ring Bonds           6.80549
     Total Torsion       14.28621
 Nonbonded
     vdW Repulsion       55.26282
     vdW Attraction     -29.39970
     Net vdW             25.86312
 Electrostatic            8.61592
 
     RMS gradient =  1.83E-02 Kcal/A
 OPTIMOL>  # anal
 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 #4         16    3     0      1.672    1.665    0.007     0.014     4.735
 N1 #2      N2 #3         10   40     0      1.432    1.382    0.050     0.619     3.841
 N1 #2      C1 #4         10    3     0      1.413    1.369    0.044     0.747     5.829
 N1 #2      C11 #9        10   37     0      1.424    1.395    0.029     0.319     5.482
 N2 #3      C3 #6         40    2     0      1.394    1.370    0.024     0.249     6.110
 N2 #3      C5 #8         40    1     0      1.470    1.446    0.024     0.198     4.922
 C1 #4      C2 #5          3    2     1      1.487    1.468    0.019     0.115     4.565
 C2 #5      C3 #6          2    2     0      1.338    1.333    0.005     0.016     9.505
 C2 #5      H2 #15         2    5     0      1.076    1.083   -0.007     0.020     5.170
 C3 #6      C4 #7          2    1     0      1.492    1.482    0.010     0.030     4.539
 C4 #7      H14 #16        1    5     0      1.095    1.093    0.002     0.001     4.766
 C4 #7      H24 #17        1    5     0      1.094    1.093    0.001     0.001     4.766
 C4 #7      H34 #18        1    5     0      1.095    1.093    0.002     0.002     4.766
 C5 #8      H15 #19        1    5     0      1.095    1.093    0.002     0.002     4.766
 C5 #8      H25 #20        1    5     0      1.094    1.093    0.001     0.000     4.766
 C5 #8      H35 #21        1    5     0      1.096    1.093    0.003     0.003     4.766
 C11 #9     C21 #10       37   37     0      1.404    1.374    0.030     0.346     5.573
 C11 #9     C61 #14       37   37     0      1.400    1.374    0.026     0.257     5.573
 C21 #10    C31 #11       37   37     0      1.398    1.374    0.024     0.219     5.573
 C21 #10    H21 #22       37    5     0      1.087    1.084    0.003     0.004     5.306
 C31 #11    C41 #12       37   37     0      1.392    1.374    0.018     0.120     5.573
 C31 #11    H31 #23       37    5     0      1.087    1.084    0.003     0.003     5.306
 C41 #12    C51 #13       37   37     0      1.392    1.374    0.018     0.127     5.573
 C41 #12    H41 #24       37    5     0      1.087    1.084    0.003     0.003     5.306
 C51 #13    C61 #14       37   37     0      1.399    1.374    0.025     0.238     5.573
 C51 #13    H51 #25       37    5     0      1.087    1.084    0.003     0.004     5.306
 C61 #14    H61 #26       37    5     0      1.086    1.084    0.002     0.001     5.306

      TOTAL BOND STRAIN ENERGY =     3.6575


 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
 -------------------------------------------------------------------------------------------------
 N2   N1 #2      C1    40   10    3    0     108.128    113.680     -5.552      0.854      1.216
 N2   N1 #2      C11   40   10   37    0     119.155    112.412      6.743      1.170      1.232
 C1   N1 #2      C11    3   10   37    0     126.686    118.596      8.090      1.385      1.023
 N1   N2 #3      C3    10   40    2    0     106.256    117.260    -11.004      3.265      1.142
 N1   N2 #3      C5    10   40    1    0     114.019    111.320      2.699      0.193      1.232
 C3   N2 #3      C5     2   40    1    0     119.171    118.873      0.298      0.002      0.998
 S1   C1 #4      N1    16    3   10    0     130.809    123.150      7.659      1.223      1.005
 S1   C1 #4      C2    16    3    2    1     122.819    124.850     -2.031      0.081      0.881
 N1   C1 #4      C2    10    3    2    1     106.313    111.721     -5.408      0.693      1.042
 C1   C2 #5      C3     3    2    2    1     106.297    111.297     -5.000      0.309      0.545
 C1   C2 #5      H2     3    2    5    1     125.088    117.291      7.797      0.614      0.487
 C3   C2 #5      H2     2    2    5    0     128.609    121.004      7.605      0.642      0.535
 N2   C3 #6      C2    40    2    2    0     112.950    126.830    -13.880      3.581      0.773
 N2   C3 #6      C4    40    2    1    0     121.955    118.515      3.440      0.249      0.982
 C2   C3 #6      C4     2    2    1    0     125.094    122.141      2.953      0.126      0.672
 C3   C4 #7      H14    2    1    5    0     110.393    110.292      0.101      0.000      0.632
 C3   C4 #7      H24    2    1    5    0     110.805    110.292      0.513      0.004      0.632
 C3   C4 #7      H34    2    1    5    0     111.497    110.292      1.205      0.020      0.632
 H14  C4 #7      H24    5    1    5    0     108.585    108.836     -0.251      0.001      0.516
 H14  C4 #7      H34    5    1    5    0     107.710    108.836     -1.126      0.014      0.516
 H24  C4 #7      H34    5    1    5    0     107.729    108.836     -1.107      0.014      0.516
 N2   C5 #8      H15   40    1    5    0     110.307    109.870      0.437      0.003      0.719
 N2   C5 #8      H25   40    1    5    0     111.874    109.870      2.004      0.062      0.719
 N2   C5 #8      H35   40    1    5    0     110.775    109.870      0.905      0.013      0.719
 H15  C5 #8      H25    5    1    5    0     106.922    108.836     -1.914      0.042      0.516
 H15  C5 #8      H35    5    1    5    0     108.616    108.836     -0.220      0.001      0.516
 H25  C5 #8      H35    5    1    5    0     108.208    108.836     -0.628      0.004      0.516
 N1   C11 #9     C21   10   37   37    0     120.707    117.918      2.789      0.171      1.025
 N1   C11 #9     C61   10   37   37    0     121.186    117.918      3.268      0.234      1.025
 C21  C11 #9     C61   37   37   37    0     118.079    119.977     -1.898      0.054      0.669
 C11  C21 #10    C31   37   37   37    0     121.091    119.977      1.114      0.018      0.669
 C11  C21 #10    H21   37   37    5    0     120.325    120.571     -0.246      0.001      0.563
 C31  C21 #10    H21   37   37    5    0     118.554    120.571     -2.017      0.051      0.563
 C21  C31 #11    C41   37   37   37    0     119.980    119.977      0.003      0.000      0.669
 C21  C31 #11    H31   37   37    5    0     119.914    120.571     -0.657      0.005      0.563
 C41  C31 #11    H31   37   37    5    0     120.105    120.571     -0.466      0.003      0.563
 C31  C41 #12    C51   37   37   37    0     119.726    119.977     -0.251      0.001      0.669
 C31  C41 #12    H41   37   37    5    0     120.170    120.571     -0.401      0.002      0.563
 C51  C41 #12    H41   37   37    5    0     120.104    120.571     -0.467      0.003      0.563
 C41  C51 #13    C61   37   37   37    0     120.183    119.977      0.206      0.001      0.669
 C41  C51 #13    H51   37   37    5    0     120.062    120.571     -0.509      0.003      0.563
 C61  C51 #13    H51   37   37    5    0     119.755    120.571     -0.816      0.008      0.563
 C11  C61 #14    C51   37   37   37    0     120.932    119.977      0.955      0.013      0.669
 C11  C61 #14    H61   37   37    5    0     120.968    120.571      0.397      0.002      0.563
 C51  C61 #14    H61   37   37    5    0     118.061    120.571     -2.510      0.079      0.563

     TOTAL ANGLE STRAIN ENERGY =    15.2136


 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
 -------------------------------------------------------------------------------------------------
 N2   N1 #2      C1    40   10    3    0     108.128     -5.552      0.050     -0.208      0.300
 C1   N1 #2      N2     3   10   40    0     108.128     -5.552      0.044     -0.184      0.300
 N2   N1 #2      C11   40   10   37    0     119.155      6.743      0.050      0.253      0.300
 C11  N1 #2      N2    37   10   40    0     119.155      6.743      0.029      0.149      0.300
 C1   N1 #2      C11    3   10   37    0     126.686      8.090      0.044      0.269      0.300
 C11  N1 #2      C1    37   10    3    0     126.686      8.090      0.029      0.179      0.300
 N1   N2 #3      C3    10   40    2    0     106.256    -11.004      0.050     -0.412      0.300
 C3   N2 #3      N1     2   40   10    0     106.256    -11.004      0.024     -0.202      0.300
 N1   N2 #3      C5    10   40    1    0     114.019      2.699      0.050      0.101      0.300
 C5   N2 #3      N1     1   40   10    0     114.019      2.699      0.024      0.049      0.300
 C3   N2 #3      C5     2   40    1    0     119.171      0.298      0.024      0.005      0.300
 C5   N2 #3      C3     1   40    2    0     119.171      0.298      0.024      0.005      0.300
 S1   C1 #4      N1    16    3   10    0     130.809      7.659      0.007      0.063      0.500
 N1   C1 #4      S1    10    3   16    0     130.809      7.659      0.044      0.254      0.300
 S1   C1 #4      C2    16    3    2    1     122.819     -2.031      0.007     -0.017      0.500
 C2   C1 #4      S1     2    3   16    1     122.819     -2.031      0.019     -0.029      0.300
 N1   C1 #4      C2    10    3    2    1     106.313     -5.408      0.044     -0.359      0.600
 C2   C1 #4      N1     2    3   10    1     106.313     -5.408      0.019     -0.077      0.298
 C1   C2 #5      C3     3    2    2    2     106.297     -5.000      0.019     -0.027      0.112
 C3   C2 #5      C1     2    2    3    2     106.297     -5.000      0.005     -0.010      0.155
 C1   C2 #5      H2     3    2    5    1     125.088      7.797      0.019      0.098      0.264
 H2   C2 #5      C1     5    2    3    1     125.088      7.797     -0.007     -0.022      0.156
 C3   C2 #5      H2     2    2    5    0     128.609      7.605      0.005      0.019      0.207
 H2   C2 #5      C3     5    2    2    0     128.609      7.605     -0.007     -0.022      0.157
 N2   C3 #6      C2    40    2    2    0     112.950    -13.880      0.024     -0.331      0.390
 C2   C3 #6      N2     2    2   40    0     112.950    -13.880      0.005     -0.049      0.289
 N2   C3 #6      C4    40    2    1    0     121.955      3.440      0.024      0.063      0.300
 C4   C3 #6      N2     1    2   40    0     121.955      3.440      0.010      0.025      0.300
 C2   C3 #6      C4     2    2    1    0     125.094      2.953      0.005      0.008      0.207
 C4   C3 #6      C2     1    2    2    0     125.094      2.953      0.010      0.015      0.203
 C3   C4 #7      H14    2    1    5    0     110.393      0.101      0.010      0.001      0.234
 H14  C4 #7      C3     5    1    2    0     110.393      0.101      0.002      0.000      0.088
 C3   C4 #7      H24    2    1    5    0     110.805      0.513      0.010      0.003      0.234
 H24  C4 #7      C3     5    1    2    0     110.805      0.513      0.001      0.000      0.088
 C3   C4 #7      H34    2    1    5    0     111.497      1.205      0.010      0.007      0.234
 H34  C4 #7      C3     5    1    2    0     111.497      1.205      0.002      0.001      0.088
 H14  C4 #7      H24    5    1    5    0     108.585     -0.251      0.002      0.000      0.115
 H24  C4 #7      H14    5    1    5    0     108.585     -0.251      0.001      0.000      0.115
 H14  C4 #7      H34    5    1    5    0     107.710     -1.126      0.002     -0.001      0.115
 H34  C4 #7      H14    5    1    5    0     107.710     -1.126      0.002     -0.001      0.115
 H24  C4 #7      H34    5    1    5    0     107.729     -1.107      0.001      0.000      0.115
 H34  C4 #7      H24    5    1    5    0     107.729     -1.107      0.002     -0.001      0.115
 N2   C5 #8      H15   40    1    5    0     110.307      0.437      0.024      0.009      0.335
 H15  C5 #8      N2     5    1   40    0     110.307      0.437      0.002      0.000      0.023
 N2   C5 #8      H25   40    1    5    0     111.874      2.004      0.024      0.041      0.335
 H25  C5 #8      N2     5    1   40    0     111.874      2.004      0.001      0.000      0.023
 N2   C5 #8      H35   40    1    5    0     110.775      0.905      0.024      0.018      0.335
 H35  C5 #8      N2     5    1   40    0     110.775      0.905      0.003      0.000      0.023
 H15  C5 #8      H25    5    1    5    0     106.922     -1.914      0.002     -0.001      0.115
 H25  C5 #8      H15    5    1    5    0     106.922     -1.914      0.001     -0.001      0.115
 H15  C5 #8      H35    5    1    5    0     108.616     -0.220      0.002      0.000      0.115
 H35  C5 #8      H15    5    1    5    0     108.616     -0.220      0.003      0.000      0.115
 H25  C5 #8      H35    5    1    5    0     108.208     -0.628      0.001      0.000      0.115
 H35  C5 #8      H25    5    1    5    0     108.208     -0.628      0.003     -0.001      0.115
 N1   C11 #9     C21   10   37   37    0     120.707      2.789      0.029      0.062      0.300
 C21  C11 #9     N1    37   37   10    0     120.707      2.789      0.030      0.064      0.300
 N1   C11 #9     C61   10   37   37    0     121.186      3.268      0.029      0.072      0.300
 C61  C11 #9     N1    37   37   10    0     121.186      3.268      0.026      0.064      0.300
 C21  C11 #9     C61   37   37   37    0     118.079     -1.898      0.030      0.059     -0.411
 C61  C11 #9     C21   37   37   37    0     118.079     -1.898      0.026      0.051     -0.411
 C11  C21 #10    C31   37   37   37    0     121.091      1.114      0.030     -0.035     -0.411
 C31  C21 #10    C11   37   37   37    0     121.091      1.114      0.024     -0.028     -0.411
 C11  C21 #10    H21   37   37    5    0     120.325     -0.246      0.030     -0.005      0.250
 H21  C21 #10    C11    5   37   37    0     120.325     -0.246      0.003     -0.001      0.279
 C31  C21 #10    H21   37   37    5    0     118.554     -2.017      0.024     -0.030      0.250
 H21  C21 #10    C31    5   37   37    0     118.554     -2.017      0.003     -0.004      0.279
 C21  C31 #11    C41   37   37   37    0     119.980      0.003      0.024      0.000     -0.411
 C41  C31 #11    C21   37   37   37    0     119.980      0.003      0.018      0.000     -0.411
 C21  C31 #11    H31   37   37    5    0     119.914     -0.657      0.024     -0.010      0.250
 H31  C31 #11    C21    5   37   37    0     119.914     -0.657      0.003     -0.001      0.279
 C41  C31 #11    H31   37   37    5    0     120.105     -0.466      0.018     -0.005      0.250
 H31  C31 #11    C41    5   37   37    0     120.105     -0.466      0.003     -0.001      0.279
 C31  C41 #12    C51   37   37   37    0     119.726     -0.251      0.018      0.005     -0.411
 C51  C41 #12    C31   37   37   37    0     119.726     -0.251      0.018      0.005     -0.411
 C31  C41 #12    H41   37   37    5    0     120.170     -0.401      0.018     -0.004      0.250
 H41  C41 #12    C31    5   37   37    0     120.170     -0.401      0.003     -0.001      0.279
 C51  C41 #12    H41   37   37    5    0     120.104     -0.467      0.018     -0.005      0.250
 H41  C41 #12    C51    5   37   37    0     120.104     -0.467      0.003     -0.001      0.279
 C41  C51 #13    C61   37   37   37    0     120.183      0.206      0.018     -0.004     -0.411
 C61  C51 #13    C41   37   37   37    0     120.183      0.206      0.025     -0.005     -0.411
 C41  C51 #13    H51   37   37    5    0     120.062     -0.509      0.018     -0.006      0.250
 H51  C51 #13    C41    5   37   37    0     120.062     -0.509      0.003     -0.001      0.279
 C61  C51 #13    H51   37   37    5    0     119.755     -0.816      0.025     -0.013      0.250
 H51  C51 #13    C61    5   37   37    0     119.755     -0.816      0.003     -0.002      0.279
 C11  C61 #14    C51   37   37   37    0     120.932      0.955      0.026     -0.026     -0.411
 C51  C61 #14    C11   37   37   37    0     120.932      0.955      0.025     -0.025     -0.411
 C11  C61 #14    H61   37   37    5    0     120.968      0.397      0.026      0.006      0.250
 H61  C61 #14    C11    5   37   37    0     120.968      0.397      0.002      0.001      0.279
 C51  C61 #14    H61   37   37    5    0     118.061     -2.510      0.025     -0.039      0.250
 H61  C61 #14    C51    5   37   37    0     118.061     -2.510      0.002     -0.003      0.279

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.1873


 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
 --------------------------------------------------------------------------------
 N2   N1   C1   C11 #9        40 10  3 37        22.099      -0.214     -0.020
 N2   N1   C11  C1 #4         40 10 37  3       -24.167      -0.256     -0.020
 C1   N1   C11  N2 #3          3 10 37 40        26.477      -0.307     -0.020
 N1   N2   C3   C5 #8         10 40  2  1        41.666      -0.190     -0.005
 N1   N2   C5   C3 #6         10 40  1  2       -44.324      -0.215     -0.005
 C3   N2   C5   N1 #2          2 40  1 10        46.963      -0.242     -0.005
 S1   C1   N1   C2 #5         16  3 10  2         2.659       0.020      0.130
 S1   C1   C2   N1 #2         16  3  2 10        -2.394       0.016      0.130
 N1   C1   C2   S1 #1         10  3  2 16         2.096       0.013      0.130
 C1   C2   C3   H2 #15         3  2  2  5         0.691       0.000      0.012
 C1   C2   H2   C3 #6          3  2  5  2        -0.810       0.000      0.012
 C3   C2   H2   C1 #4          2  2  5  3         0.848       0.000      0.012
 N2   C3   C2   C4 #7         40  2  2  1         0.308       0.000      0.020
 N2   C3   C4   C2 #5         40  2  1  2        -0.334       0.000      0.020
 C2   C3   C4   N2 #3          2  2  1 40         0.347       0.000      0.020
 N1   C11  C21  C61 #14       10 37 37 37         1.664       0.002      0.035
 N1   C11  C61  C21 #10       10 37 37 37        -1.672       0.002      0.035
 C21  C11  C61  N1 #2         37 37 37 10         1.621       0.002      0.035
 C11  C21  C31  H21 #22       37 37 37  5         1.726       0.001      0.015
 C11  C21  H21  C31 #11       37 37  5 37        -1.712       0.001      0.015
 C31  C21  H21  C11 #9        37 37  5 37         1.683       0.001      0.015
 C21  C31  C41  H31 #23       37 37 37  5         0.391       0.000      0.015
 C21  C31  H31  C41 #12       37 37  5 37        -0.391       0.000      0.015
 C41  C31  H31  C21 #10       37 37  5 37         0.392       0.000      0.015
 C31  C41  C51  H41 #24       37 37 37  5         0.000       0.000      0.015
 C31  C41  H41  C51 #13       37 37  5 37         0.000       0.000      0.015
 C51  C41  H41  C31 #11       37 37  5 37         0.000       0.000      0.015
 C41  C51  C61  H51 #25       37 37 37  5        -0.278       0.000      0.015
 C41  C51  H51  C61 #14       37 37  5 37         0.278       0.000      0.015
 C61  C51  H51  C41 #12       37 37  5 37        -0.277       0.000      0.015
 C11  C61  C51  H61 #26       37 37 37  5         1.974       0.001      0.015
 C11  C61  H61  C51 #13       37 37  5 37        -1.975       0.001      0.015
 C51  C61  H61  C11 #9        37 37  5 37         1.919       0.001      0.015

     TOTAL OUT-OF-PLANE STRAIN ENERGY =    -1.3621


 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 #4      N1 #2      N2       16   3  10  40     0    -174.810     0.049   0.000   6.000   0.000
 S1   C1 #4      N1 #2      C11      16   3  10  37     0     -22.788     0.900   0.000   6.000   0.000
 S1   C1 #4      C2 #5      C3       16   3   2   2     1     175.716     0.014   0.000   2.500   0.000
 S1   C1 #4      C2 #5      H2       16   3   2   5     1      -3.440     0.009   0.000   2.500   0.000
 N1   N2 #3      C3 #6      C2       10  40   2   2     0       1.041     0.001   0.000   3.700   0.000
 N1   N2 #3      C3 #6      C4       10  40   2   1     0    -178.596     0.002   0.000   3.700   0.000
 N1   N2 #3      C5 #8      H15      10  40   1   5     0    -172.391     0.010   0.000   0.000   0.250
 N1   N2 #3      C5 #8      H25      10  40   1   5     0     -53.510     0.007   0.000   0.000   0.250
 N1   N2 #3      C5 #8      H35      10  40   1   5     0      67.315     0.009   0.000   0.000   0.250
 N1   C1 #4      C2 #5      C3       10   3   2   2     1      -1.789     0.476   0.095   1.583   0.380
 N1   C1 #4      C2 #5      H2       10   3   2   5     1     179.055     0.001   0.000   1.395   0.227
 N1   C11 #9     C21 #10    C31      10  37  37  37     0    -179.170     0.001   0.000   7.000   0.000
 N1   C11 #9     C21 #10    H21      10  37  37   5     0       2.829     0.017   0.000   7.000   0.000
 N1   C11 #9     C61 #14    C51      10  37  37  37     0     179.068     0.002   0.000   7.000   0.000
 N1   C11 #9     C61 #14    H61      10  37  37   5     0       1.370     0.004   0.000   7.000   0.000
 N2   N1 #2      C1 #4      C2       40  10   3   2     2       2.420     0.011   0.000   6.000   0.000
 N2   N1 #2      C11 #9     C21      40  10  37  37     0      19.872     0.693   0.000   6.000   0.000
 N2   N1 #2      C11 #9     C61      40  10  37  37     0    -158.183     0.829   0.000   6.000   0.000
 N2   C3 #6      C2 #5      C1       40   2   2   3     0       0.454     0.001   0.000  12.000   0.000
 N2   C3 #6      C2 #5      H2       40   2   2   5     0     179.570     0.001   0.000  12.000   0.000
 N2   C3 #6      C4 #7      H14      40   2   1   5     0     -54.243     0.000   0.000   0.000   0.000
 N2   C3 #6      C4 #7      H24      40   2   1   5     0      66.088     0.000   0.000   0.000   0.000
 N2   C3 #6      C4 #7      H34      40   2   1   5     0    -173.927     0.000   0.000   0.000   0.000
 C1   N1 #2      N2 #3      C3        3  10  40   2     0      -2.168     0.000   0.000   0.000   0.000
 C1   N1 #2      N2 #3      C5        3  10  40   1     0    -135.465     0.000   0.000   0.000   0.000
 C1   N1 #2      C11 #9     C21       3  10  37  37     0    -129.429     3.580   0.000   6.000   0.000
 C1   N1 #2      C11 #9     C61       3  10  37  37     0      52.516     3.778   0.000   6.000   0.000
 C1   C2 #5      C3 #6      C4        3   2   2   1     0    -179.922     0.000   0.000  12.000   0.000
 C2   C1 #4      N1 #2      C11       2   3  10  37     2     154.442     1.117   0.000   6.000   0.000
 C2   C3 #6      N2 #3      C5        2   2  40   1     0     131.458     2.078   0.000   3.700   0.000
 C2   C3 #6      C4 #7      H14       2   2   1   5     0     126.166    -0.686   0.501  -0.410  -0.535
 C2   C3 #6      C4 #7      H24       2   2   1   5     0    -113.503    -0.714   0.501  -0.410  -0.535
 C2   C3 #6      C4 #7      H34       2   2   1   5     0       6.482    -0.026   0.501  -0.410  -0.535
 C3   N2 #3      N1 #2      C11       2  40  10  37     0    -156.651     0.000   0.000   0.000   0.000
 C3   N2 #3      C5 #8      H15       2  40   1   5     0      60.758     0.000   0.000   0.000   0.250
 C3   N2 #3      C5 #8      H25       2  40   1   5     0     179.639     0.000   0.000   0.000   0.250
 C3   N2 #3      C5 #8      H35       2  40   1   5     0     -59.535     0.000   0.000   0.000   0.250
 C4   C3 #6      N2 #3      C5        1   2  40   1     0     -48.179     2.055   0.000   3.700   0.000
 C4   C3 #6      C2 #5      H2        1   2   2   5     0      -0.806     0.002   0.000  12.000   0.000
 C5   N2 #3      N1 #2      C11       1  40  10  37     0      70.052     0.000   0.000   0.000   0.000
 C11  C21 #10    C31 #11    C41      37  37  37  37     0       0.497     0.001   0.000   7.000   0.000
 C11  C21 #10    C31 #11    H31      37  37  37   5     0    -179.052     0.002   0.000   7.000   0.000
 C11  C61 #14    C51 #13    C41      37  37  37  37     0      -0.314     0.000   0.000   7.000   0.000
 C11  C61 #14    C51 #13    H51      37  37  37   5     0    -179.993     0.000   0.000   7.000   0.000
 C21  C11 #9     C61 #14    C51      37  37  37  37     0       0.963     0.002   0.000   7.000   0.000
 C21  C11 #9     C61 #14    H61      37  37  37   5     0    -176.735     0.023   0.000   7.000   0.000
 C21  C31 #11    C41 #12    C51      37  37  37  37     0       0.181     0.000   0.000   7.000   0.000
 C21  C31 #11    C41 #12    H41      37  37  37   5     0    -179.875     0.000   0.000   7.000   0.000
 C31  C21 #10    C11 #9     C61      37  37  37  37     0      -1.056     0.002   0.000   7.000   0.000
 C31  C41 #12    C51 #13    C61      37  37  37  37     0      -0.272     0.000   0.000   7.000   0.000
 C31  C41 #12    C51 #13    H51      37  37  37   5     0     179.406     0.001   0.000   7.000   0.000
 C41  C31 #11    C21 #10    H21      37  37  37   5     0     178.532     0.005   0.000   7.000   0.000
 C41  C51 #13    C61 #14    H61      37  37  37   5     0     177.449     0.014   0.000   7.000   0.000
 C51  C41 #12    C31 #11    H31      37  37  37   5     0     179.729     0.000   0.000   7.000   0.000
 C61  C11 #9     C21 #10    H21      37  37  37   5     0    -179.056     0.002   0.000   7.000   0.000
 C61  C51 #13    C41 #12    H41      37  37  37   5     0     179.784     0.000   0.000   7.000   0.000
 H21  C21 #10    C31 #11    H31       5  37  37   5     0      -1.017     0.002   0.000   7.000   0.000
 H31  C31 #11    C41 #12    H41       5  37  37   5     0      -0.327     0.000   0.000   7.000   0.000
 H41  C41 #12    C51 #13    H51       5  37  37   5     0      -0.538     0.001   0.000   7.000   0.000
 H51  C51 #13    C61 #14    H61       5  37  37   5     0      -2.230     0.011   0.000   7.000   0.000

   TOTAL TORSION STRAIN ENERGY =    14.2862


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

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    41.960    25.863    55.263   -29.400     8.616     7.481

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 N2 #3      S1 #1       3.948   -0.044    0.408   -0.452   11.577  4.358  0.119 
 C3 #6      S1 #1       3.858    0.105    0.760   -0.656    0.925  4.459  0.128 
 C4 #7      S1 #1       5.245   -0.061    0.011   -0.071   -3.294  4.372  0.118 
 C4 #7      N1 #2       3.695   -0.059    0.145   -0.204   -1.443  3.914  0.070 
 C4 #7      C1 #4       3.720   -0.055    0.150   -0.204    3.886  3.961  0.068 
 C5 #8      S1 #1       5.085   -0.071    0.016   -0.088   -9.071  4.372  0.118 
 C5 #8      C1 #4       3.504    0.009    0.310   -0.301   11.008  3.961  0.068 
 C5 #8      C2 #5       3.492    0.080    0.444   -0.364   -3.520  4.075  0.067 
 C5 #8      C4 #7       3.082    0.577    1.242   -0.665    4.057  3.938  0.068 
 C11 #9     S1 #1       3.392    1.644    3.147   -1.503   -3.217  4.459  0.128 
 C11 #9     C2 #5       3.671    0.029    0.351   -0.323   -1.062  4.193  0.068 
 C11 #9     C3 #6       3.567    0.103    0.491   -0.388   -0.308  4.193  0.068 
 C11 #9     C5 #8       3.103    0.843    1.620   -0.777    3.411  4.075  0.067 
 C21 #10    S1 #1       4.625   -0.121    0.080   -0.201    4.049  4.459  0.128 
 C21 #10    N2 #3       2.871    2.122    3.386   -1.264    6.256  4.055  0.068 
 C21 #10    C1 #4       3.660   -0.007    0.271   -0.278   -4.286  4.095  0.067 
 C21 #10    C2 #5       4.523   -0.057    0.025   -0.082    1.477  4.193  0.068 
 C21 #10    C3 #6       4.107   -0.067    0.088   -0.155    0.458  4.193  0.068 
 C21 #10    C5 #8       3.316    0.291    0.799   -0.508   -5.463  4.075  0.067 
 C31 #11    N1 #2       3.743   -0.043    0.186   -0.229    1.547  4.055  0.068 
 C31 #11    N2 #3       4.256   -0.063    0.036   -0.099    5.657  4.055  0.068 
 C31 #11    C5 #8       4.529   -0.050    0.017   -0.067   -4.015  4.075  0.067 
 C41 #12    N1 #2       4.243   -0.063    0.038   -0.101    1.822  4.055  0.068 
 C41 #12    C11 #9      2.819    3.646    5.401   -1.755   -1.524  4.193  0.068 
 C51 #13    S1 #1       4.593   -0.123    0.087   -0.211    4.077  4.459  0.128 
 C51 #13    N1 #2       3.743   -0.043    0.186   -0.229    1.546  4.055  0.068 
 C51 #13    C1 #4       4.515   -0.052    0.019   -0.070   -4.644  4.095  0.067 
 C51 #13    C21 #10     2.780    4.162    6.075   -1.913    1.980  4.193  0.068 
 C61 #14    S1 #1       3.387    1.681    3.200   -1.519    5.508  4.459  0.128 
 C61 #14    N2 #3       3.726   -0.040    0.196   -0.236    4.839  4.055  0.068 
 C61 #14    C1 #4       3.167    0.682    1.391   -0.709   -4.943  4.095  0.067 
 C61 #14    C2 #5       4.553   -0.056    0.023   -0.079    1.467  4.193  0.068 
 C61 #14    C3 #6       4.719   -0.048    0.015   -0.062    0.399  4.193  0.068 
 C61 #14    C5 #8       4.222   -0.063    0.042   -0.105   -4.304  4.075  0.067 
 C61 #14    C31 #11     2.785    4.089    5.981   -1.891    1.976  4.193  0.068 
 H2 #15     S1 #1       3.057    0.764    1.320   -0.557   -4.568  4.159  0.038 
 H2 #15     N1 #2       3.356   -0.025    0.063   -0.088   -1.722  3.563  0.030 
 H2 #15     N2 #3       3.321   -0.022    0.072   -0.094   -5.420  3.563  0.030 
 H2 #15     C4 #7       2.892    0.154    0.387   -0.232    1.755  3.599  0.028 
 H14 #16    N2 #3       2.802    0.234    0.517   -0.282    0.000  3.563  0.030 
 H14 #16    C2 #5       3.250    0.030    0.164   -0.134    0.000  3.793  0.025 
 H14 #16    C5 #8       3.322   -0.018    0.077   -0.095    0.000  3.599  0.028 
 H24 #17    N2 #3       2.885    0.143    0.377   -0.234    0.000  3.563  0.030 
 H24 #17    C2 #5       3.187    0.053    0.205   -0.152    0.000  3.793  0.025 
 H24 #17    C5 #8       2.917    0.132    0.352   -0.220    0.000  3.599  0.028 
 H34 #18    N2 #3       3.429   -0.028    0.048   -0.076    0.000  3.563  0.030 
 H34 #18    C2 #5       2.666    0.831    1.310   -0.479    0.000  3.793  0.025 
 H34 #18    H2 #15      2.612    0.006    0.106   -0.099    0.000  2.970  0.022 
 H15 #19    N1 #2       3.369   -0.025    0.060   -0.086    0.000  3.563  0.030 
 H15 #19    C2 #5       4.017   -0.022    0.012   -0.034    0.000  3.793  0.025 
 H15 #19    C3 #6       2.778    0.517    0.886   -0.369    0.000  3.793  0.025 
 H15 #19    C4 #7       2.836    0.214    0.477   -0.263    0.000  3.599  0.028 
 H15 #19    C11 #9      4.037   -0.022    0.011   -0.033    0.000  3.793  0.025 
 H15 #19    C21 #10     3.991   -0.022    0.013   -0.035    0.000  3.793  0.025 
 H15 #19    H14 #16     2.847   -0.020    0.037   -0.057    0.000  2.970  0.022 
 H15 #19    H24 #17     2.508    0.041    0.171   -0.130    0.000  2.970  0.022 
 H25 #20    N1 #2       2.686    0.432    0.802   -0.370    0.000  3.563  0.030 
 H25 #20    C3 #6       3.395   -0.004    0.098   -0.101    0.000  3.793  0.025 
 H25 #20    C11 #9      2.820    0.428    0.762   -0.334    0.000  3.793  0.025 
 H25 #20    C21 #10     2.784    0.503    0.866   -0.363    0.000  3.793  0.025 
 H25 #20    C31 #11     3.788   -0.025    0.025   -0.050    0.000  3.793  0.025 
 H25 #20    C61 #14     3.831   -0.024    0.022   -0.046    0.000  3.793  0.025 
 H35 #21    N1 #2       2.773    0.276    0.578   -0.302    0.000  3.563  0.030 
 H35 #21    C1 #4       3.615   -0.027    0.029   -0.057    0.000  3.633  0.027 
 H35 #21    C2 #5       3.586   -0.021    0.050   -0.071    0.000  3.793  0.025 
 H35 #21    C3 #6       2.777    0.519    0.889   -0.369    0.000  3.793  0.025 
 H35 #21    C4 #7       3.369   -0.022    0.064   -0.086    0.000  3.599  0.028 
 H35 #21    C11 #9      3.590   -0.021    0.049   -0.070    0.000  3.793  0.025 
 H35 #21    H24 #17     2.967   -0.022    0.022   -0.043    0.000  2.970  0.022 
 H21 #22    N1 #2       2.696    0.411    0.773   -0.362   -2.136  3.563  0.030 
 H21 #22    N2 #3       2.557    0.796    1.304   -0.507   -9.345  3.563  0.030 
 H21 #22    C1 #4       3.876   -0.024    0.012   -0.036    5.400  3.633  0.027 
 H21 #22    C3 #6       3.728   -0.024    0.031   -0.055   -0.504  3.793  0.025 
 H21 #22    C5 #8       3.003    0.072    0.253   -0.182    6.021  3.599  0.028 
 H21 #22    C41 #12     3.390   -0.003    0.099   -0.102   -1.629  3.793  0.025 
 H21 #22    C51 #13     3.867   -0.024    0.019   -0.043   -1.907  3.793  0.025 
 H21 #22    C61 #14     3.398   -0.004    0.097   -0.101   -1.625  3.793  0.025 
 H21 #22    H25 #20     2.618    0.005    0.103   -0.098    0.000  2.970  0.022 
 H31 #23    C11 #9      3.421   -0.007    0.089   -0.096    1.259  3.793  0.025 
 H31 #23    C51 #13     3.394   -0.003    0.098   -0.101   -1.627  3.793  0.025 
 H31 #23    C61 #14     3.872   -0.024    0.019   -0.043   -1.905  3.793  0.025 
 H31 #23    H21 #22     2.460    0.066    0.212   -0.147    2.233  2.970  0.022 
 H41 #24    C11 #9      3.905   -0.024    0.017   -0.041    1.473  3.793  0.025 
 H41 #24    C21 #10     3.402   -0.005    0.095   -0.100   -1.623  3.793  0.025 
 H41 #24    C61 #14     3.405   -0.005    0.094   -0.099   -1.622  3.793  0.025 
 H41 #24    H31 #23     2.483    0.053    0.191   -0.138    2.212  2.970  0.022 
 H51 #25    C11 #9      3.415   -0.006    0.091   -0.097    1.261  3.793  0.025 
 H51 #25    C21 #10     3.868   -0.024    0.019   -0.043   -1.907  3.793  0.025 
 H51 #25    C31 #11     3.394   -0.003    0.098   -0.101   -1.627  3.793  0.025 
 H51 #25    H41 #24     2.482    0.053    0.192   -0.139    2.213  2.970  0.022 
 H61 #26    S1 #1       2.894    1.435    2.225   -0.790   -6.430  4.159  0.038 
 H61 #26    N1 #2       2.712    0.380    0.729   -0.349   -2.124  3.563  0.030 
 H61 #26    C1 #4       3.031    0.071    0.249   -0.178    6.881  3.633  0.027 
 H61 #26    C21 #10     3.401   -0.004    0.096   -0.100   -1.624  3.793  0.025 
 H61 #26    C31 #11     3.870   -0.024    0.019   -0.043   -1.906  3.793  0.025 
 H61 #26    C41 #12     3.388   -0.003    0.100   -0.102   -1.630  3.793  0.025 
 H61 #26    H51 #25     2.450    0.072    0.222   -0.151    2.242  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


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

 New Subject Molecule:
                                                                       9832115521

 
 
 New Structure Name/Conformational Index: DARZEB

 RING  1 HAS   2 SUBRINGS
      PI PAIR ON SP2-N           3
 SUBRING  1 has  4 PI electrons
 SUBRING  2 has  6 PI electrons
 SUBRING  2 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>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 N1 #1         9    N2 #2         9    N3 #3        10    C4 #4         1
 C41 #5       37    C5 #6        37    C6 #7        37    C7 #8        37
 C8 #9        37    C81 #10      37    C31 #11       1    C32 #12       1
 O4 #13        6    H31 #14       5    H32 #15       5    H33 #16       5
 H34 #17       5    H35 #18       5    H41 #19       5    H42 #20      21
 H5 #21        5    H6 #22        5    H7 #23        5    H8 #24        5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 N1 #1       N=N    N2 #2       N=N    N3 #3       NN=N   C4 #4       CR  
 C41 #5      CB     C5 #6       CB     C6 #7       CB     C7 #8       CB  
 C8 #9       CB     C81 #10     CB     C31 #11     CR     C32 #12     CR  
 O4 #13      OR     H31 #14     HC     H32 #15     HC     H33 #16     HC  
 H34 #17     HC     H35 #18     HC     H41 #19     HC     H42 #20     HOR 
 H5 #21      HC     H6 #22      HC     H7 #23      HC     H8 #24      HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 N1 #1     -0.179    N2 #2     -0.062    N3 #3     -0.538    C4 #4      0.724
 C41 #5    -0.143    C5 #6     -0.150    C6 #7     -0.150    C7 #8     -0.150
 C8 #9     -0.150    C81 #10    0.179    C31 #11    0.300    C32 #12    0.000
 O4 #13    -0.680    H31 #14    0.000    H32 #15    0.000    H33 #16    0.000
 H34 #17    0.000    H35 #18    0.000    H41 #19    0.000    H42 #20    0.400
 H5 #21     0.150    H6 #22     0.150    H7 #23     0.150    H8 #24     0.150
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 N1 #1      0.000    N2 #2      0.000    N3 #3      0.000    C4 #4      0.000
 C41 #5     0.000    C5 #6      0.000    C6 #7      0.000    C7 #8      0.000
 C8 #9      0.000    C81 #10    0.000    C31 #11    0.000    C32 #12    0.000
 O4 #13     0.000    H31 #14    0.000    H32 #15    0.000    H33 #16    0.000
 H34 #17    0.000    H35 #18    0.000    H41 #19    0.000    H42 #20    0.000
 H5 #21     0.000    H6 #22     0.000    H7 #23     0.000    H8 #24     0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     -2.51092
 
 Bond Stretching          1.79093
 Angle Bending            9.87146
 Out-of-Plane Bending    -0.80493
 Stretch-Bend             0.49121
 Bond Torsion
     Rotatable Bonds     -0.80602
     Ring Bonds           2.41789
     Total Torsion        1.61187
 Nonbonded
     vdW Repulsion       51.00883
     vdW Attraction     -25.13152
     Net vdW             25.87731
 Electrostatic          -41.34876
 
     RMS gradient =  2.20E-02 Kcal/A
 OPTIMOL>  # anal
 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      N2 #2          9    9     0      1.253    1.243    0.010     0.055     7.256
 N1 #1      C81 #10        9   37     1      1.406    1.393    0.013     0.061     5.529
 N2 #2      N3 #3          9   10     0      1.372    1.347    0.025     0.197     4.480
 N3 #3      C4 #4         10    1     0      1.448    1.436    0.012     0.044     4.664
 N3 #3      C31 #11       10    1     0      1.461    1.436    0.025     0.193     4.664
 C4 #4      C41 #5         1   37     0      1.488    1.486    0.002     0.001     4.957
 C4 #4      O4 #13         1    6     0      1.413    1.418   -0.005     0.010     5.047
 C4 #4      H41 #19        1    5     0      1.094    1.093    0.001     0.000     4.766
 C41 #5     C5 #6         37   37     0      1.401    1.374    0.027     0.271     5.573
 C41 #5     C81 #10       37   37     0      1.394    1.374    0.020     0.152     5.573
 C5 #6      C6 #7         37   37     0      1.394    1.374    0.020     0.154     5.573
 C5 #6      H5 #21        37    5     0      1.087    1.084    0.003     0.004     5.306
 C6 #7      C7 #8         37   37     0      1.394    1.374    0.020     0.154     5.573
 C6 #7      H6 #22        37    5     0      1.087    1.084    0.003     0.004     5.306
 C7 #8      C8 #9         37   37     0      1.397    1.374    0.023     0.205     5.573
 C7 #8      H7 #23        37    5     0      1.087    1.084    0.003     0.004     5.306
 C8 #9      C81 #10       37   37     0      1.398    1.374    0.024     0.228     5.573
 C8 #9      H8 #24        37    5     0      1.087    1.084    0.003     0.004     5.306
 C31 #11    C32 #12        1    1     0      1.520    1.508    0.012     0.042     4.258
 C31 #11    H31 #14        1    5     0      1.097    1.093    0.004     0.005     4.766
 C31 #11    H32 #15        1    5     0      1.095    1.093    0.002     0.002     4.766
 C32 #12    H33 #16        1    5     0      1.095    1.093    0.002     0.001     4.766
 C32 #12    H34 #17        1    5     0      1.094    1.093    0.001     0.001     4.766
 C32 #12    H35 #18        1    5     0      1.094    1.093    0.001     0.000     4.766
 O4 #13     H42 #20        6   21     0      0.974    0.972    0.002     0.002     7.794

      TOTAL BOND STRAIN ENERGY =     1.7909


 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
 -------------------------------------------------------------------------------------------------
 N2   N1 #1      C81    9    9   37    1     120.294    108.014     12.280      4.223      1.397
 N1   N2 #2      N3     9    9   10    0     120.270    109.154     11.116      3.793      1.518
 N2   N3 #3      C4     9   10    1    0     119.871    117.005      2.866      0.200      1.132
 N2   N3 #3      C31    9   10    1    0     114.891    117.005     -2.114      0.113      1.132
 C4   N3 #3      C31    1   10    1    0     118.910    117.909      1.001      0.024      1.117
 N3   C4 #4      C41   10    1   37    0     110.275    110.423     -0.148      0.001      1.107
 N3   C4 #4      O4    10    1    6    0     107.385    108.568     -1.183      0.044      1.432
 N3   C4 #4      H41   10    1    5    0     109.682    107.646      2.036      0.066      0.740
 C41  C4 #4      O4    37    1    6    0     109.353    107.978      1.375      0.036      0.878
 C41  C4 #4      H41   37    1    5    0     110.290    109.491      0.799      0.009      0.627
 O4   C4 #4      H41    6    1    5    0     109.806    108.577      1.229      0.026      0.781
 C4   C41 #5     C5     1   37   37    0     123.318    120.419      2.899      0.145      0.803
 C4   C41 #5     C81    1   37   37    0     115.893    120.419     -4.526      0.372      0.803
 C5   C41 #5     C81   37   37   37    0     120.777    119.977      0.800      0.009      0.669
 C41  C5 #6      C6    37   37   37    0     119.781    119.977     -0.196      0.001      0.669
 C41  C5 #6      H5    37   37    5    0     120.328    120.571     -0.243      0.001      0.563
 C6   C5 #6      H5    37   37    5    0     119.890    120.571     -0.681      0.006      0.563
 C5   C6 #7      C7    37   37   37    0     119.906    119.977     -0.071      0.000      0.669
 C5   C6 #7      H6    37   37    5    0     120.064    120.571     -0.506      0.003      0.563
 C7   C6 #7      H6    37   37    5    0     120.029    120.571     -0.542      0.004      0.563
 C6   C7 #8      C8    37   37   37    0     119.962    119.977     -0.015      0.000      0.669
 C6   C7 #8      H7    37   37    5    0     120.095    120.571     -0.476      0.003      0.563
 C8   C7 #8      H7    37   37    5    0     119.940    120.571     -0.631      0.005      0.563
 C7   C8 #9      C81   37   37   37    0     120.656    119.977      0.679      0.007      0.669
 C7   C8 #9      H8    37   37    5    0     119.782    120.571     -0.789      0.008      0.563
 C81  C8 #9      H8    37   37    5    0     119.561    120.571     -1.010      0.013      0.563
 N1   C81 #10    C41    9   37   37    1     121.796    121.003      0.793      0.013      0.974
 N1   C81 #10    C8     9   37   37    1     119.255    121.003     -1.748      0.066      0.974
 C41  C81 #10    C8    37   37   37    0     118.910    119.977     -1.067      0.017      0.669
 N3   C31 #11    C32   10    1    1    0     112.984    109.960      3.024      0.206      1.050
 N3   C31 #11    H31   10    1    5    0     108.208    107.646      0.562      0.005      0.740
 N3   C31 #11    H32   10    1    5    0     108.780    107.646      1.134      0.021      0.740
 C32  C31 #11    H31    1    1    5    0     108.222    110.549     -2.327      0.077      0.636
 C32  C31 #11    H32    1    1    5    0     110.980    110.549      0.431      0.003      0.636
 H31  C31 #11    H32    5    1    5    0     107.484    108.836     -1.352      0.021      0.516
 C31  C32 #12    H33    1    1    5    0     110.930    110.549      0.381      0.002      0.636
 C31  C32 #12    H34    1    1    5    0     110.192    110.549     -0.357      0.002      0.636
 C31  C32 #12    H35    1    1    5    0     111.650    110.549      1.101      0.017      0.636
 H33  C32 #12    H34    5    1    5    0     108.315    108.836     -0.521      0.003      0.516
 H33  C32 #12    H35    5    1    5    0     107.939    108.836     -0.897      0.009      0.516
 H34  C32 #12    H35    5    1    5    0     107.688    108.836     -1.148      0.015      0.516
 C4   O4 #13     H42    1    6   21    0     102.498    106.503     -4.005      0.287      0.793

     TOTAL ANGLE STRAIN ENERGY =     9.8715


 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
 -------------------------------------------------------------------------------------------------
 N2   N1 #1      C81    9    9   37    2     120.294     12.280      0.010      0.096      0.300
 C81  N1 #1      N2    37    9    9    2     120.294     12.280      0.013      0.116      0.300
 N1   N2 #2      N3     9    9   10    0     120.270     11.116      0.010      0.087      0.300
 N3   N2 #2      N1    10    9    9    0     120.270     11.116      0.025      0.212      0.300
 N2   N3 #3      C4     9   10    1    0     119.871      2.866      0.025      0.055      0.300
 C4   N3 #3      N2     1   10    9    0     119.871      2.866      0.012      0.025      0.300
 N2   N3 #3      C31    9   10    1    0     114.891     -2.114      0.025     -0.040      0.300
 C31  N3 #3      N2     1   10    9    0     114.891     -2.114      0.025     -0.039      0.300
 C4   N3 #3      C31    1   10    1    0     118.910      1.001      0.012      0.002      0.063
 C31  N3 #3      C4     1   10    1    0     118.910      1.001      0.025      0.004      0.063
 N3   C4 #4      C41   10    1   37    0     110.275     -0.148      0.012     -0.001      0.300
 C41  C4 #4      N3    37    1   10    0     110.275     -0.148      0.002      0.000      0.300
 N3   C4 #4      O4    10    1    6    0     107.385     -1.183      0.012     -0.010      0.300
 O4   C4 #4      N3     6    1   10    0     107.385     -1.183     -0.005      0.005      0.300
 N3   C4 #4      H41   10    1    5    0     109.682      2.036      0.012      0.016      0.261
 H41  C4 #4      N3     5    1   10    0     109.682      2.036      0.001      0.000      0.043
 C41  C4 #4      O4    37    1    6    0     109.353      1.375      0.002      0.001      0.160
 O4   C4 #4      C41    6    1   37    0     109.353      1.375     -0.005     -0.006      0.310
 C41  C4 #4      H41   37    1    5    0     110.290      0.799      0.002      0.001      0.287
 H41  C4 #4      C41    5    1   37    0     110.290      0.799      0.001      0.000      0.074
 O4   C4 #4      H41    6    1    5    0     109.806      1.229     -0.005     -0.007      0.436
 H41  C4 #4      O4     5    1    6    0     109.806      1.229      0.001      0.000      0.013
 C4   C41 #5     C5     1   37   37    0     123.318      2.899      0.002      0.005      0.485
 C5   C41 #5     C4    37   37    1    0     123.318      2.899      0.027      0.060      0.311
 C4   C41 #5     C81    1   37   37    0     115.893     -4.526      0.002     -0.008      0.485
 C81  C41 #5     C4    37   37    1    0     115.893     -4.526      0.020     -0.070      0.311
 C5   C41 #5     C81   37   37   37    0     120.777      0.800      0.027     -0.022     -0.411
 C81  C41 #5     C5    37   37   37    0     120.777      0.800      0.020     -0.016     -0.411
 C41  C5 #6      C6    37   37   37    0     119.781     -0.196      0.027      0.005     -0.411
 C6   C5 #6      C41   37   37   37    0     119.781     -0.196      0.020      0.004     -0.411
 C41  C5 #6      H5    37   37    5    0     120.328     -0.243      0.027     -0.004      0.250
 H5   C5 #6      C41    5   37   37    0     120.328     -0.243      0.003     -0.001      0.279
 C6   C5 #6      H5    37   37    5    0     119.890     -0.681      0.020     -0.009      0.250
 H5   C5 #6      C6     5   37   37    0     119.890     -0.681      0.003     -0.002      0.279
 C5   C6 #7      C7    37   37   37    0     119.906     -0.071      0.020      0.001     -0.411
 C7   C6 #7      C5    37   37   37    0     119.906     -0.071      0.020      0.001     -0.411
 C5   C6 #7      H6    37   37    5    0     120.064     -0.506      0.020     -0.006      0.250
 H6   C6 #7      C5     5   37   37    0     120.064     -0.506      0.003     -0.001      0.279
 C7   C6 #7      H6    37   37    5    0     120.029     -0.542      0.020     -0.007      0.250
 H6   C6 #7      C7     5   37   37    0     120.029     -0.542      0.003     -0.001      0.279
 C6   C7 #8      C8    37   37   37    0     119.962     -0.015      0.020      0.000     -0.411
 C8   C7 #8      C6    37   37   37    0     119.962     -0.015      0.023      0.000     -0.411
 C6   C7 #8      H7    37   37    5    0     120.095     -0.476      0.020     -0.006      0.250
 H7   C7 #8      C6     5   37   37    0     120.095     -0.476      0.003     -0.001      0.279
 C8   C7 #8      H7    37   37    5    0     119.940     -0.631      0.023     -0.009      0.250
 H7   C7 #8      C8     5   37   37    0     119.940     -0.631      0.003     -0.001      0.279
 C7   C8 #9      C81   37   37   37    0     120.656      0.679      0.023     -0.016     -0.411
 C81  C8 #9      C7    37   37   37    0     120.656      0.679      0.024     -0.017     -0.411
 C7   C8 #9      H8    37   37    5    0     119.782     -0.789      0.023     -0.011      0.250
 H8   C8 #9      C7     5   37   37    0     119.782     -0.789      0.003     -0.002      0.279
 C81  C8 #9      H8    37   37    5    0     119.561     -1.010      0.024     -0.015      0.250
 H8   C8 #9      C81    5   37   37    0     119.561     -1.010      0.003     -0.002      0.279
 N1   C81 #10    C41    9   37   37    1     121.796      0.793      0.013      0.007      0.300
 C41  C81 #10    N1    37   37    9    1     121.796      0.793      0.020      0.012      0.300
 N1   C81 #10    C8     9   37   37    1     119.255     -1.748      0.013     -0.016      0.300
 C8   C81 #10    N1    37   37    9    1     119.255     -1.748      0.024     -0.032      0.300
 C41  C81 #10    C8    37   37   37    0     118.910     -1.067      0.020      0.022     -0.411
 C8   C81 #10    C41   37   37   37    0     118.910     -1.067      0.024      0.027     -0.411
 N3   C31 #11    C32   10    1    1    0     112.984      3.024      0.025      0.063      0.338
 C32  C31 #11    N3     1    1   10    0     112.984      3.024      0.012      0.017      0.187
 N3   C31 #11    H31   10    1    5    0     108.208      0.562      0.025      0.009      0.261
 H31  C31 #11    N3     5    1   10    0     108.208      0.562      0.004      0.000      0.043
 N3   C31 #11    H32   10    1    5    0     108.780      1.134      0.025      0.018      0.261
 H32  C31 #11    N3     5    1   10    0     108.780      1.134      0.002      0.000      0.043
 C32  C31 #11    H31    1    1    5    0     108.222     -2.327      0.012     -0.016      0.227
 H31  C31 #11    C32    5    1    1    0     108.222     -2.327      0.004     -0.002      0.070
 C32  C31 #11    H32    1    1    5    0     110.980      0.431      0.012      0.003      0.227
 H32  C31 #11    C32    5    1    1    0     110.980      0.431      0.002      0.000      0.070
 H31  C31 #11    H32    5    1    5    0     107.484     -1.352      0.004     -0.001      0.115
 H32  C31 #11    H31    5    1    5    0     107.484     -1.352      0.002     -0.001      0.115
 C31  C32 #12    H33    1    1    5    0     110.930      0.381      0.012      0.003      0.227
 H33  C32 #12    C31    5    1    1    0     110.930      0.381      0.002      0.000      0.070
 C31  C32 #12    H34    1    1    5    0     110.192     -0.357      0.012     -0.002      0.227
 H34  C32 #12    C31    5    1    1    0     110.192     -0.357      0.001      0.000      0.070
 C31  C32 #12    H35    1    1    5    0     111.650      1.101      0.012      0.007      0.227
 H35  C32 #12    C31    5    1    1    0     111.650      1.101      0.001      0.000      0.070
 H33  C32 #12    H34    5    1    5    0     108.315     -0.521      0.002      0.000      0.115
 H34  C32 #12    H33    5    1    5    0     108.315     -0.521      0.001      0.000      0.115
 H33  C32 #12    H35    5    1    5    0     107.939     -0.897      0.002     -0.001      0.115
 H35  C32 #12    H33    5    1    5    0     107.939     -0.897      0.001      0.000      0.115
 H34  C32 #12    H35    5    1    5    0     107.688     -1.148      0.001      0.000      0.115
 H35  C32 #12    H34    5    1    5    0     107.688     -1.148      0.001      0.000      0.115
 C4   O4 #13     H42    1    6   21    0     102.498     -4.005     -0.005      0.013      0.256
 H42  O4 #13     C4    21    6    1    0     102.498     -4.005      0.002     -0.002      0.143

     TOTAL STRETCH-BEND STRAIN ENERGY =     0.4912


 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
 --------------------------------------------------------------------------------
 N2   N3   C4   C31 #11        9 10  1  1        25.405      -0.283     -0.020
 N2   N3   C31  C4 #4          9 10  1  1       -24.212      -0.257     -0.020
 C4   N3   C31  N2 #2          1 10  1  9        25.150      -0.277     -0.020
 C4   C41  C5   C81 #10        1 37 37 37        -1.109       0.001      0.040
 C4   C41  C81  C5 #6          1 37 37 37         1.030       0.001      0.040
 C5   C41  C81  C4 #4         37 37 37  1        -1.079       0.001      0.040
 C41  C5   C6   H5 #21        37 37 37  5         0.261       0.000      0.015
 C41  C5   H5   C6 #7         37 37  5 37        -0.262       0.000      0.015
 C6   C5   H5   C41 #5        37 37  5 37         0.261       0.000      0.015
 C5   C6   C7   H6 #22        37 37 37  5         0.290       0.000      0.015
 C5   C6   H6   C7 #8         37 37  5 37        -0.291       0.000      0.015
 C7   C6   H6   C5 #6         37 37  5 37         0.291       0.000      0.015
 C6   C7   C8   H7 #23        37 37 37  5         0.466       0.000      0.015
 C6   C7   H7   C8 #9         37 37  5 37        -0.467       0.000      0.015
 C8   C7   H7   C6 #7         37 37  5 37         0.466       0.000      0.015
 C7   C8   C81  H8 #24        37 37 37  5         0.271       0.000      0.015
 C7   C8   H8   C81 #10       37 37  5 37        -0.269       0.000      0.015
 C81  C8   H8   C7 #8         37 37  5 37         0.268       0.000      0.015
 N1   C81  C41  C8 #9          9 37 37 37        -2.006       0.003      0.035
 N1   C81  C8   C41 #5         9 37 37 37         1.954       0.003      0.035
 C41  C81  C8   N1 #1         37 37 37  9        -1.948       0.003      0.035

     TOTAL OUT-OF-PLANE STRAIN ENERGY =    -0.8049


 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   N2 #2      N3 #3      C4        9   9  10   1     0     -27.951     1.318   0.000   6.000   0.000
 N1   N2 #2      N3 #3      C31       9   9  10   1     0    -179.725     0.000   0.000   6.000   0.000
 N1   C81 #10    C41 #5     C4        9  37  37   1     0      -1.847     0.007   0.000   7.000   0.000
 N1   C81 #10    C41 #5     C5        9  37  37  37     0     176.954     0.020   0.000   7.000   0.000
 N1   C81 #10    C8 #9      C7        9  37  37  37     0    -177.773     0.011   0.000   7.000   0.000
 N1   C81 #10    C8 #9      H8        9  37  37   5     0       1.915     0.008   0.000   7.000   0.000
 N2   N1 #1      C81 #10    C41       9   9  37  37     1      16.737     0.149   0.000   1.800   0.000
 N2   N1 #1      C81 #10    C8        9   9  37  37     1    -165.562     0.112   0.000   1.800   0.000
 N2   N3 #3      C4 #4      C41       9  10   1  37     0      39.479     0.079   0.000   0.000   0.300
 N2   N3 #3      C4 #4      O4        9  10   1   6     0     -79.590     0.072   0.000   0.000   0.300
 N2   N3 #3      C4 #4      H41       9  10   1   5     0     161.130     0.067   0.000   0.000   0.300
 N2   N3 #3      C31 #11    C32       9  10   1   1     0    -139.094     0.231   0.000   0.000   0.300
 N2   N3 #3      C31 #11    H31       9  10   1   5     0     -19.286     0.230   0.000   0.000   0.300
 N2   N3 #3      C31 #11    H32       9  10   1   5     0      97.196     0.205   0.000   0.000   0.300
 N3   N2 #2      N1 #1      C81      10   9   9  37     0      -1.785     0.012   0.000  12.000   0.000
 N3   C4 #4      C41 #5     C5       10   1  37  37     0     157.547     0.062   0.000   0.000   0.200
 N3   C4 #4      C41 #5     C81      10   1  37  37     0     -23.686     0.132   0.000   0.000   0.200
 N3   C4 #4      O4 #13     H42      10   1   6  21     0      37.041     0.064   0.000   0.000   0.200
 N3   C31 #11    C32 #12    H33      10   1   1   5     0      54.577     0.009   0.000   0.000   0.427
 N3   C31 #11    C32 #12    H34      10   1   1   5     0     174.518     0.009   0.000   0.000   0.427
 N3   C31 #11    C32 #12    H35      10   1   1   5     0     -65.860     0.010   0.000   0.000   0.427
 C4   N3 #3      C31 #11    C32       1  10   1   1     0      68.843     0.016   0.000   0.000   0.300
 C4   N3 #3      C31 #11    H31       1  10   1   5     0    -171.349     0.039   0.000   0.000   0.779
 C4   N3 #3      C31 #11    H32       1  10   1   5     0     -54.867     0.014   0.000   0.000   0.779
 C4   C41 #5     C5 #6      C6        1  37  37  37     0     179.697     0.000   0.000   7.000   0.000
 C4   C41 #5     C5 #6      H5        1  37  37   5     0      -0.001     0.000   0.000   7.000   0.000
 C4   C41 #5     C81 #10    C8        1  37  37  37     0    -179.556     0.000   0.000   7.000   0.000
 C41  C4 #4      N3 #3      C31      37   1  10   1     0    -169.868     0.021   0.000   0.000   0.300
 C41  C4 #4      O4 #13     H42      37   1   6  21     0     -82.618     1.542   0.712   1.320  -0.507
 C41  C5 #6      C6 #7      C7       37  37  37  37     0      -0.451     0.000   0.000   7.000   0.000
 C41  C5 #6      C6 #7      H6       37  37  37   5     0     179.884     0.000   0.000   7.000   0.000
 C41  C81 #10    C8 #9      C7       37  37  37  37     0      -0.006     0.000   0.000   7.000   0.000
 C41  C81 #10    C8 #9      H8       37  37  37   5     0     179.682     0.000   0.000   7.000   0.000
 C5   C41 #5     C4 #4      O4       37  37   1   6     0     -84.590     0.054   0.000   0.000   0.150
 C5   C41 #5     C4 #4      H41      37  37   1   5     0      36.256    -0.014   0.000  -0.420   0.391
 C5   C41 #5     C81 #10    C8       37  37  37  37     0      -0.755     0.001   0.000   7.000   0.000
 C5   C6 #7      C7 #8      C8       37  37  37  37     0      -0.299     0.000   0.000   7.000   0.000
 C5   C6 #7      C7 #8      H7       37  37  37   5     0    -179.760     0.000   0.000   7.000   0.000
 C6   C5 #6      C41 #5     C81      37  37  37  37     0       0.988     0.002   0.000   7.000   0.000
 C6   C7 #8      C8 #9      C81      37  37  37  37     0       0.532     0.001   0.000   7.000   0.000
 C6   C7 #8      C8 #9      H8       37  37  37   5     0    -179.155     0.002   0.000   7.000   0.000
 C7   C6 #7      C5 #6      H5       37  37  37   5     0     179.248     0.001   0.000   7.000   0.000
 C8   C7 #8      C6 #7      H6       37  37  37   5     0     179.365     0.001   0.000   7.000   0.000
 C81  C41 #5     C4 #4      O4       37  37   1   6     0      94.177     0.091   0.000   0.000   0.150
 C81  C41 #5     C4 #4      H41      37  37   1   5     0    -144.976     0.108   0.000  -0.420   0.391
 C81  C41 #5     C5 #6      H5       37  37  37   5     0    -178.710     0.004   0.000   7.000   0.000
 C81  C8 #9      C7 #8      H7       37  37  37   5     0     179.994     0.000   0.000   7.000   0.000
 C31  N3 #3      C4 #4      O4        1  10   1   6     0      71.064     0.024   0.000   0.000   0.300
 C31  N3 #3      C4 #4      H41       1  10   1   5     0     -48.217     0.072   0.000   0.000   0.779
 H31  C31 #11    C32 #12    H33       5   1   1   5     0     -65.222    -0.935   0.284  -1.386   0.314
 H31  C31 #11    C32 #12    H34       5   1   1   5     0      54.719    -0.694   0.284  -1.386   0.314
 H31  C31 #11    C32 #12    H35       5   1   1   5     0     174.341    -0.006   0.284  -1.386   0.314
 H32  C31 #11    C32 #12    H33       5   1   1   5     0     177.067    -0.002   0.284  -1.386   0.314
 H32  C31 #11    C32 #12    H34       5   1   1   5     0     -62.991    -0.892   0.284  -1.386   0.314
 H32  C31 #11    C32 #12    H35       5   1   1   5     0      56.630    -0.744   0.284  -1.386   0.314
 H41  C4 #4      O4 #13     H42       5   1   6  21     0     156.242     0.098   0.596  -0.276   0.346
 H5   C5 #6      C6 #7      H6        5  37  37   5     0      -0.417     0.000   0.000   7.000   0.000
 H6   C6 #7      C7 #8      H7        5  37  37   5     0      -0.095     0.000   0.000   7.000   0.000
 H7   C7 #8      C8 #9      H8        5  37  37   5     0       0.306     0.000   0.000   7.000   0.000

   TOTAL TORSION STRAIN ENERGY =     1.6119


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

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
   -16.277    25.877    51.009   -25.132   -41.349    -0.806

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C4 #4      N1 #1       2.788    1.758    2.907   -1.149  -11.367  3.867  0.069 
 C41 #5     N2 #2       2.794    2.505    3.885   -1.380    0.779  4.015  0.066 
 C5 #6      N1 #1       3.725   -0.046    0.170   -0.217    1.771  4.015  0.066 
 C5 #6      N2 #2       4.190   -0.062    0.038   -0.100    0.728  4.015  0.066 
 C5 #6      N3 #3       3.710   -0.036    0.207   -0.243    5.348  4.055  0.068 
 C6 #7      N1 #1       4.211   -0.061    0.036   -0.097    2.092  4.015  0.066 
 C6 #7      C4 #4       3.806   -0.051    0.157   -0.208   -7.011  4.075  0.067 
 C7 #8      N1 #1       3.704   -0.042    0.183   -0.225    1.781  4.015  0.066 
 C7 #8      C4 #4       4.270   -0.062    0.036   -0.098   -8.342  4.075  0.067 
 C7 #8      C41 #5      2.785    4.101    5.996   -1.895    1.891  4.193  0.068 
 C8 #9      N2 #2       3.553    0.008    0.303   -0.295    0.643  4.015  0.066 
 C8 #9      N3 #3       4.034   -0.068    0.073   -0.141    6.565  4.055  0.068 
 C8 #9      C4 #4       3.736   -0.037    0.197   -0.234   -7.139  4.075  0.067 
 C8 #9      C5 #6       2.787    4.071    5.957   -1.886    1.975  4.193  0.068 
 C81 #10    N3 #3       2.655    4.707    6.786   -2.078   -8.872  4.055  0.068 
 C81 #10    C6 #7       2.806    3.803    5.607   -1.804   -2.341  4.193  0.068 
 C31 #11    N1 #1       3.557   -0.041    0.197   -0.239   -3.709  3.867  0.069 
 C31 #11    C41 #5      3.771   -0.044    0.176   -0.221   -2.807  4.075  0.067 
 C31 #11    C81 #10     4.112   -0.066    0.059   -0.125    4.286  4.075  0.067 
 C32 #12    N2 #2       3.615   -0.053    0.162   -0.215    0.000  3.867  0.069 
 C32 #12    C4 #4       3.141    0.423    1.011   -0.588    0.000  3.938  0.068 
 C32 #12    C41 #5      4.371   -0.057    0.027   -0.084    0.000  4.075  0.067 
 O4 #13     N1 #1       3.376   -0.040    0.215   -0.256   11.796  3.682  0.073 
 O4 #13     N2 #2       3.029    0.255    0.772   -0.517    3.411  3.682  0.073 
 O4 #13     C5 #6       3.206    0.268    0.743   -0.475    7.802  3.936  0.063 
 O4 #13     C6 #7       4.428   -0.044    0.013   -0.058    7.564  3.936  0.063 
 O4 #13     C8 #9       4.411   -0.045    0.014   -0.059    7.592  3.936  0.063 
 O4 #13     C81 #10     3.189    0.297    0.788   -0.492   -9.360  3.936  0.063 
 O4 #13     C31 #11     2.995    0.457    1.062   -0.606  -16.692  3.771  0.068 
 O4 #13     C32 #12     3.885   -0.065    0.046   -0.112    0.000  3.771  0.068 
 H31 #14    N1 #1       3.665   -0.029    0.016   -0.045    0.000  3.489  0.031 
 H31 #14    N2 #2       2.420    1.216    1.878   -0.661    0.000  3.489  0.031 
 H31 #14    C4 #4       3.401   -0.024    0.057   -0.081    0.000  3.599  0.028 
 H32 #15    N2 #2       2.943    0.060    0.248   -0.188    0.000  3.489  0.031 
 H32 #15    C4 #4       2.736    0.365    0.697   -0.332    0.000  3.599  0.028 
 H32 #15    O4 #13      2.683    0.180    0.465   -0.284    0.000  3.325  0.035 
 H33 #16    N2 #2       3.689   -0.028    0.015   -0.043    0.000  3.489  0.031 
 H33 #16    N3 #3       2.723    0.358    0.697   -0.339    0.000  3.563  0.030 
 H33 #16    C4 #4       3.462   -0.026    0.046   -0.072    0.000  3.599  0.028 
 H33 #16    H31 #14     2.514    0.038    0.166   -0.128    0.000  2.970  0.022 
 H33 #16    H32 #15     3.080   -0.020    0.014   -0.034    0.000  2.970  0.022 
 H34 #17    N3 #3       3.421   -0.028    0.050   -0.078    0.000  3.563  0.030 
 H34 #17    H31 #14     2.434    0.082    0.239   -0.157    0.000  2.970  0.022 
 H34 #17    H32 #15     2.528    0.032    0.155   -0.123    0.000  2.970  0.022 
 H35 #18    N3 #3       2.818    0.214    0.486   -0.272    0.000  3.563  0.030 
 H35 #18    C4 #4       2.939    0.114    0.324   -0.209    0.000  3.599  0.028 
 H35 #18    O4 #13      3.623   -0.029    0.012   -0.040    0.000  3.325  0.035 
 H35 #18    H31 #14     3.060   -0.021    0.015   -0.035    0.000  2.970  0.022 
 H35 #18    H32 #15     2.509    0.040    0.169   -0.129    0.000  2.970  0.022 
 H41 #19    N1 #1       3.760   -0.026    0.012   -0.038    0.000  3.489  0.031 
 H41 #19    N2 #2       3.323   -0.028    0.058   -0.086    0.000  3.489  0.031 
 H41 #19    C5 #6       2.727    0.645    1.060   -0.415    0.000  3.793  0.025 
 H41 #19    C81 #10     3.295    0.016    0.139   -0.123    0.000  3.793  0.025 
 H41 #19    C31 #11     2.702    0.431    0.790   -0.359    0.000  3.599  0.028 
 H41 #19    C32 #12     2.780    0.290    0.590   -0.299    0.000  3.599  0.028 
 H41 #19    H32 #15     2.956   -0.022    0.023   -0.045    0.000  2.970  0.022 
 H41 #19    H33 #16     3.100   -0.020    0.012   -0.033    0.000  2.970  0.022 
 H41 #19    H35 #18     2.248    0.297    0.559   -0.262    0.000  2.970  0.022 
 H42 #20    N2 #2       2.525   -0.018    0.021   -0.039   -3.199  2.561  0.018 
 H42 #20    N3 #3       2.223    0.023    0.119   -0.096  -23.585  2.602  0.017 
 H42 #20    C41 #5      2.648    0.292    0.611   -0.319   -5.299  3.403  0.031 
 H42 #20    C5 #6       3.710   -0.025    0.010   -0.036   -5.300  3.403  0.031 
 H42 #20    C81 #10     3.034   -0.002    0.130   -0.132    7.709  3.403  0.031 
 H42 #20    C31 #11     2.949   -0.008    0.123   -0.131   13.294  3.276  0.033 
 H42 #20    H32 #15     2.621   -0.017    0.047   -0.064    0.000  2.792  0.021 
 H42 #20    H41 #19     2.780   -0.021    0.022   -0.043    0.000  2.792  0.021 
 H5 #21     C4 #4       2.784    0.285    0.582   -0.297    9.540  3.599  0.028 
 H5 #21     C7 #8       3.398   -0.004    0.097   -0.101   -1.625  3.793  0.025 
 H5 #21     C8 #9       3.874   -0.024    0.019   -0.043   -1.904  3.793  0.025 
 H5 #21     C81 #10     3.414   -0.006    0.091   -0.098    1.931  3.793  0.025 
 H5 #21     O4 #13      3.296   -0.035    0.039   -0.075  -10.122  3.325  0.035 
 H5 #21     H41 #19     2.596    0.010    0.114   -0.104    0.000  2.970  0.022 
 H6 #22     C41 #5      3.405   -0.005    0.094   -0.099   -1.552  3.793  0.025 
 H6 #22     C8 #9       3.403   -0.005    0.095   -0.100   -1.623  3.793  0.025 
 H6 #22     C81 #10     3.894   -0.024    0.018   -0.041    2.261  3.793  0.025 
 H6 #22     H5 #21      2.481    0.054    0.193   -0.139    2.214  2.970  0.022 
 H7 #23     C41 #5      3.872   -0.024    0.019   -0.043   -1.823  3.793  0.025 
 H7 #23     C5 #6       3.399   -0.004    0.096   -0.100   -1.625  3.793  0.025 
 H7 #23     C81 #10     3.411   -0.006    0.092   -0.098    1.932  3.793  0.025 
 H7 #23     H6 #22      2.483    0.053    0.191   -0.138    2.212  2.970  0.022 
 H8 #24     N1 #1       2.637    0.438    0.820   -0.382   -2.489  3.489  0.031 
 H8 #24     C41 #5      3.390   -0.003    0.099   -0.102   -1.558  3.793  0.025 
 H8 #24     C5 #6       3.874   -0.024    0.019   -0.043   -1.904  3.793  0.025 
 H8 #24     C6 #7       3.400   -0.004    0.096   -0.100   -1.624  3.793  0.025 
 H8 #24     H7 #23      2.480    0.054    0.194   -0.139    2.215  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


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

 New Subject Molecule:
                                                                       9832115521

 
 
 New Structure Name/Conformational Index: DAVWEC

 RING  1 HAS   1 SUBRINGS
 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>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 BR1 #1       13    BR2 #2       13    C1 #3         3    C2 #4         1
 C3 #5         2    C4 #6         2    C5 #7         1    C6 #8         1
 C7 #9         1    C8 #10        1    C9 #11        1    N1 #12       45
 N2 #13       45    N3 #14       45    O1 #15        7    O2 #16       32
 O3 #17       32    O4 #18       32    O5 #19       32    O6 #20       32
 O7 #21       32    H1 #22        5    H2 #23        5    H3 #24        5
 H4 #25        5    H5 #26        5    H6 #27        5    H7 #28        5
 H8 #29        5    H9 #30        5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 BR1 #1      BR     BR2 #2      BR     C1 #3       C=OR   C2 #4       CR  
 C3 #5       C=C    C4 #6       C=C    C5 #7       CR     C6 #8       CR  
 C7 #9       CR     C8 #10      CR     C9 #11      CR     N1 #12      NO2 
 N2 #13      NO2    N3 #14      NO2    O1 #15      O=CR   O2 #16      O2N 
 O3 #17      O2N    O4 #18      O2N    O5 #19      O2N    O6 #20      O2N 
 O7 #21      O2N    H1 #22      HC     H2 #23      HC     H3 #24      HC  
 H4 #25      HC     H5 #26      HC     H6 #27      HC     H7 #28      HC  
 H8 #29      HC     H9 #30      HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 BR1 #1    -0.110    BR2 #2    -0.110    C1 #3      0.448    C2 #4      0.439
 C3 #5     -0.028    C4 #6     -0.028    C5 #7      0.378    C6 #8      0.301
 C7 #9      0.000    C8 #10     0.000    C9 #11     0.000    N1 #12     0.800
 N2 #13     0.800    N3 #14     0.800    O1 #15    -0.570    O2 #16    -0.520
 O3 #17    -0.520    O4 #18    -0.520    O5 #19    -0.520    O6 #20    -0.520
 O7 #21    -0.520    H1 #22     0.000    H2 #23     0.000    H3 #24     0.000
 H4 #25     0.000    H5 #26     0.000    H6 #27     0.000    H7 #28     0.000
 H8 #29     0.000    H9 #30     0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 BR1 #1     0.000    BR2 #2     0.000    C1 #3      0.000    C2 #4      0.000
 C3 #5      0.000    C4 #6      0.000    C5 #7      0.000    C6 #8      0.000
 C7 #9      0.000    C8 #10     0.000    C9 #11     0.000    N1 #12     0.000
 N2 #13     0.000    N3 #14     0.000    O1 #15     0.000    O2 #16     0.000
 O3 #17     0.000    O4 #18     0.000    O5 #19     0.000    O6 #20     0.000
 O7 #21     0.000    H1 #22     0.000    H2 #23     0.000    H3 #24     0.000
 H4 #25     0.000    H5 #26     0.000    H6 #27     0.000    H7 #28     0.000
 H8 #29     0.000    H9 #30     0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)    -44.65652
 
 Bond Stretching          9.57411
 Angle Bending            8.32307
 Out-of-Plane Bending     0.62869
 Stretch-Bend             2.77071
 Bond Torsion
     Rotatable Bonds      0.49181
     Ring Bonds           1.21276
     Total Torsion        1.70457
 Nonbonded
     vdW Repulsion      120.97879
     vdW Attraction     -68.74164
     Net vdW             52.23715
 Electrostatic         -119.89482
 
     RMS gradient =  1.54E-02 Kcal/A
 OPTIMOL>  # anal
 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     C3 #5         13    2     0      1.903    1.854    0.049     0.535     3.413
 BR2 #2     C4 #6         13    2     0      1.899    1.854    0.045     0.447     3.413
 C1 #3      C2 #4          3    1     0      1.532    1.492    0.040     0.447     4.190
 C1 #3      C6 #8          3    1     0      1.531    1.492    0.039     0.431     4.190
 C1 #3      O1 #15         3    7     0      1.232    1.222    0.010     0.084    12.950
 C2 #4      C3 #5          1    2     0      1.532    1.482    0.050     0.736     4.539
 C2 #4      C7 #9          1    1     0      1.542    1.508    0.034     0.323     4.258
 C2 #4      N1 #12         1   45     0      1.536    1.480    0.056     0.786     3.844
 C3 #5      C4 #6          2    2     0      1.359    1.333    0.026     0.453     9.505
 C4 #6      C5 #7          2    1     0      1.556    1.482    0.074     1.533     4.539
 C5 #7      C6 #8          1    1     0      1.559    1.508    0.051     0.725     4.258
 C5 #7      C8 #10         1    1     0      1.557    1.508    0.049     0.673     4.258
 C5 #7      N2 #13         1   45     0      1.545    1.480    0.065     1.021     3.844
 C6 #8      C9 #11         1    1     0      1.555    1.508    0.047     0.618     4.258
 C6 #8      N3 #14         1   45     0      1.532    1.480    0.052     0.667     3.844
 C7 #9      H1 #22         1    5     0      1.095    1.093    0.002     0.001     4.766
 C7 #9      H2 #23         1    5     0      1.097    1.093    0.004     0.006     4.766
 C7 #9      H3 #24         1    5     0      1.096    1.093    0.003     0.003     4.766
 C8 #10     H4 #25         1    5     0      1.096    1.093    0.003     0.002     4.766
 C8 #10     H5 #26         1    5     0      1.094    1.093    0.001     0.001     4.766
 C8 #10     H6 #27         1    5     0      1.096    1.093    0.003     0.003     4.766
 C9 #11     H7 #28         1    5     0      1.095    1.093    0.002     0.001     4.766
 C9 #11     H8 #29         1    5     0      1.097    1.093    0.004     0.005     4.766
 C9 #11     H9 #30         1    5     0      1.097    1.093    0.004     0.006     4.766
 N1 #12     O2 #16        45   32     0      1.238    1.233    0.005     0.018     9.420
 N1 #12     O3 #17        45   32     0      1.239    1.233    0.006     0.022     9.420
 N2 #13     O4 #18        45   32     0      1.236    1.233    0.003     0.006     9.420
 N2 #13     O5 #19        45   32     0      1.235    1.233    0.002     0.003     9.420
 N3 #14     O6 #20        45   32     0      1.238    1.233    0.005     0.018     9.420
 N3 #14     O7 #21        45   32     0      1.234    1.233    0.001     0.000     9.420

      TOTAL BOND STRAIN ENERGY =     9.5741


 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 #3      C6     1    3    1    0     116.866    118.016     -1.150      0.034      1.151
 C2   C1 #3      O1     1    3    7    0     120.745    124.410     -3.665      0.283      0.938
 C6   C1 #3      O1     1    3    7    0     122.034    124.410     -2.376      0.118      0.938
 C1   C2 #4      C3     3    1    2    0     112.256    104.829      7.427      0.765      0.667
 C1   C2 #4      C7     3    1    1    0     108.180    107.517      0.663      0.007      0.777
 C1   C2 #4      N1     3    1   45    0     104.963    104.281      0.682      0.012      1.221
 C3   C2 #4      C7     2    1    1    0     113.518    109.445      4.073      0.260      0.736
 C3   C2 #4      N1     2    1   45    0     108.123    103.978      4.145      0.451      1.232
 C7   C2 #4      N1     1    1   45    0     109.435    105.028      4.407      0.494      1.197
 BR1  C3 #5      C2    13    2    1    0     113.383    115.395     -2.012      0.087      0.964
 BR1  C3 #5      C4    13    2    2    0     122.225    122.717     -0.492      0.005      0.867
 C2   C3 #5      C4     1    2    2    0     124.392    122.141      2.251      0.073      0.672
 BR2  C4 #6      C3    13    2    2    0     121.489    122.717     -1.228      0.029      0.867
 BR2  C4 #6      C5    13    2    1    0     115.115    115.395     -0.280      0.002      0.964
 C3   C4 #6      C5     2    2    1    0     123.397    122.141      1.256      0.023      0.672
 C4   C5 #7      C6     2    1    1    0     109.428    109.445     -0.017      0.000      0.736
 C4   C5 #7      C8     2    1    1    0     113.358    109.445      3.913      0.240      0.736
 C4   C5 #7      N2     2    1   45    0     103.698    103.978     -0.280      0.002      1.232
 C6   C5 #7      C8     1    1    1    0     110.494    109.608      0.886      0.015      0.851
 C6   C5 #7      N2     1    1   45    0     110.909    105.028      5.881      0.870      1.197
 C8   C5 #7      N2     1    1   45    0     108.774    105.028      3.746      0.359      1.197
 C1   C6 #8      C5     3    1    1    0     112.066    107.517      4.549      0.341      0.777
 C1   C6 #8      C9     3    1    1    0     108.298    107.517      0.781      0.010      0.777
 C1   C6 #8      N3     3    1   45    0     107.037    104.281      2.756      0.199      1.221
 C5   C6 #8      C9     1    1    1    0     111.402    109.608      1.794      0.059      0.851
 C5   C6 #8      N3     1    1   45    0     112.644    105.028      7.616      1.441      1.197
 C9   C6 #8      N3     1    1   45    0     105.015    105.028     -0.013      0.000      1.197
 C2   C7 #9      H1     1    1    5    0     111.636    110.549      1.087      0.016      0.636
 C2   C7 #9      H2     1    1    5    0     111.537    110.549      0.988      0.014      0.636
 C2   C7 #9      H3     1    1    5    0     112.781    110.549      2.232      0.068      0.636
 H1   C7 #9      H2     5    1    5    0     106.736    108.836     -2.100      0.051      0.516
 H1   C7 #9      H3     5    1    5    0     106.881    108.836     -1.955      0.044      0.516
 H2   C7 #9      H3     5    1    5    0     106.913    108.836     -1.923      0.042      0.516
 C5   C8 #10     H4     1    1    5    0     113.559    110.549      3.010      0.124      0.636
 C5   C8 #10     H5     1    1    5    0     112.378    110.549      1.829      0.046      0.636
 C5   C8 #10     H6     1    1    5    0     111.255    110.549      0.706      0.007      0.636
 H4   C8 #10     H5     5    1    5    0     105.446    108.836     -3.390      0.133      0.516
 H4   C8 #10     H6     5    1    5    0     106.516    108.836     -2.320      0.062      0.516
 H5   C8 #10     H6     5    1    5    0     107.229    108.836     -1.607      0.030      0.516
 C6   C9 #11     H7     1    1    5    0     112.202    110.549      1.653      0.038      0.636
 C6   C9 #11     H8     1    1    5    0     111.963    110.549      1.414      0.028      0.636
 C6   C9 #11     H9     1    1    5    0     111.596    110.549      1.047      0.015      0.636
 H7   C9 #11     H8     5    1    5    0     107.017    108.836     -1.819      0.038      0.516
 H7   C9 #11     H9     5    1    5    0     106.708    108.836     -2.128      0.052      0.516
 H8   C9 #11     H9     5    1    5    0     107.019    108.836     -1.817      0.038      0.516
 C2   N1 #12     O2     1   45   32    0     117.222    118.182     -0.960      0.026      1.260
 C2   N1 #12     O3     1   45   32    0     118.093    118.182     -0.089      0.000      1.260
 O2   N1 #12     O3    32   45   32    0     124.658    128.036     -3.378      0.376      1.467
 C5   N2 #13     O4     1   45   32    0     118.362    118.182      0.180      0.001      1.260
 C5   N2 #13     O5     1   45   32    0     116.385    118.182     -1.797      0.090      1.260
 O4   N2 #13     O5    32   45   32    0     125.180    128.036     -2.856      0.267      1.467
 C6   N3 #14     O6     1   45   32    0     117.169    118.182     -1.013      0.029      1.260
 C6   N3 #14     O7     1   45   32    0     118.516    118.182      0.334      0.003      1.260
 O6   N3 #14     O7    32   45   32    0     124.118    128.036     -3.918      0.507      1.467

     TOTAL ANGLE STRAIN ENERGY =     8.3231


 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 #3      C6     1    3    1    0     116.866     -1.150      0.040     -0.041      0.358
 C6   C1 #3      C2     1    3    1    0     116.866     -1.150      0.039     -0.041      0.358
 C2   C1 #3      O1     1    3    7    0     120.745     -3.665      0.040     -0.057      0.154
 O1   C1 #3      C2     7    3    1    0     120.745     -3.665      0.010     -0.075      0.856
 C6   C1 #3      O1     1    3    7    0     122.034     -2.376      0.039     -0.036      0.154
 O1   C1 #3      C6     7    3    1    0     122.034     -2.376      0.010     -0.049      0.856
 C1   C2 #4      C3     3    1    2    0     112.256      7.427      0.040      0.016      0.022
 C3   C2 #4      C1     2    1    3    0     112.256      7.427      0.050      0.192      0.206
 C1   C2 #4      C7     3    1    1    0     108.180      0.663      0.040      0.006      0.092
 C7   C2 #4      C1     1    1    3    0     108.180      0.663      0.034      0.012      0.211
 C1   C2 #4      N1     3    1   45    0     104.963      0.682      0.040      0.021      0.300
 N1   C2 #4      C1    45    1    3    0     104.963      0.682      0.056      0.029      0.300
 C3   C2 #4      C7     2    1    1    0     113.518      4.073      0.050      0.100      0.197
 C7   C2 #4      C3     1    1    2    0     113.518      4.073      0.034      0.047      0.136
 C3   C2 #4      N1     2    1   45    0     108.123      4.145      0.050      0.156      0.300
 N1   C2 #4      C3    45    1    2    0     108.123      4.145      0.056      0.176      0.300
 C7   C2 #4      N1     1    1   45    0     109.435      4.407      0.034      0.111      0.300
 N1   C2 #4      C7    45    1    1    0     109.435      4.407      0.056      0.187      0.300
 BR1  C3 #5      C2    13    2    1    0     113.383     -2.012      0.049     -0.124      0.500
 C2   C3 #5      BR1    1    2   13    0     113.383     -2.012      0.050     -0.076      0.300
 BR1  C3 #5      C4    13    2    2    0     122.225     -0.492      0.049     -0.030      0.500
 C4   C3 #5      BR1    2    2   13    0     122.225     -0.492      0.026     -0.010      0.300
 C2   C3 #5      C4     1    2    2    0     124.392      2.251      0.050      0.057      0.203
 C4   C3 #5      C2     2    2    1    0     124.392      2.251      0.026      0.031      0.207
 BR2  C4 #6      C3    13    2    2    0     121.489     -1.228      0.045     -0.069      0.500
 C3   C4 #6      BR2    2    2   13    0     121.489     -1.228      0.026     -0.024      0.300
 BR2  C4 #6      C5    13    2    1    0     115.115     -0.280      0.045     -0.016      0.500
 C5   C4 #6      BR2    1    2   13    0     115.115     -0.280      0.074     -0.016      0.300
 C3   C4 #6      C5     2    2    1    0     123.397      1.256      0.026      0.017      0.207
 C5   C4 #6      C3     1    2    2    0     123.397      1.256      0.074      0.047      0.203
 C4   C5 #7      C6     2    1    1    0     109.428     -0.017      0.074     -0.001      0.197
 C6   C5 #7      C4     1    1    2    0     109.428     -0.017      0.051      0.000      0.136
 C4   C5 #7      C8     2    1    1    0     113.358      3.913      0.074      0.143      0.197
 C8   C5 #7      C4     1    1    2    0     113.358      3.913      0.049      0.066      0.136
 C4   C5 #7      N2     2    1   45    0     103.698     -0.280      0.074     -0.016      0.300
 N2   C5 #7      C4    45    1    2    0     103.698     -0.280      0.065     -0.014      0.300
 C6   C5 #7      C8     1    1    1    0     110.494      0.886      0.051      0.023      0.206
 C8   C5 #7      C6     1    1    1    0     110.494      0.886      0.049      0.023      0.206
 C6   C5 #7      N2     1    1   45    0     110.909      5.881      0.051      0.227      0.300
 N2   C5 #7      C6    45    1    1    0     110.909      5.881      0.065      0.287      0.300
 C8   C5 #7      N2     1    1   45    0     108.774      3.746      0.049      0.139      0.300
 N2   C5 #7      C8    45    1    1    0     108.774      3.746      0.065      0.183      0.300
 C1   C6 #8      C5     3    1    1    0     112.066      4.549      0.039      0.041      0.092
 C5   C6 #8      C1     1    1    3    0     112.066      4.549      0.051      0.123      0.211
 C1   C6 #8      C9     3    1    1    0     108.298      0.781      0.039      0.007      0.092
 C9   C6 #8      C1     1    1    3    0     108.298      0.781      0.047      0.019      0.211
 C1   C6 #8      N3     3    1   45    0     107.037      2.756      0.039      0.082      0.300
 N3   C6 #8      C1    45    1    3    0     107.037      2.756      0.052      0.107      0.300
 C5   C6 #8      C9     1    1    1    0     111.402      1.794      0.051      0.047      0.206
 C9   C6 #8      C5     1    1    1    0     111.402      1.794      0.047      0.044      0.206
 C5   C6 #8      N3     1    1   45    0     112.644      7.616      0.051      0.294      0.300
 N3   C6 #8      C5    45    1    1    0     112.644      7.616      0.052      0.297      0.300
 C9   C6 #8      N3     1    1   45    0     105.015     -0.013      0.047      0.000      0.300
 N3   C6 #8      C9    45    1    1    0     105.015     -0.013      0.052     -0.001      0.300
 C2   C7 #9      H1     1    1    5    0     111.636      1.087      0.034      0.021      0.227
 H1   C7 #9      C2     5    1    1    0     111.636      1.087      0.002      0.000      0.070
 C2   C7 #9      H2     1    1    5    0     111.537      0.988      0.034      0.019      0.227
 H2   C7 #9      C2     5    1    1    0     111.537      0.988      0.004      0.001      0.070
 C2   C7 #9      H3     1    1    5    0     112.781      2.232      0.034      0.043      0.227
 H3   C7 #9      C2     5    1    1    0     112.781      2.232      0.003      0.001      0.070
 H1   C7 #9      H2     5    1    5    0     106.736     -2.100      0.002     -0.001      0.115
 H2   C7 #9      H1     5    1    5    0     106.736     -2.100      0.004     -0.003      0.115
 H1   C7 #9      H3     5    1    5    0     106.881     -1.955      0.002     -0.001      0.115
 H3   C7 #9      H1     5    1    5    0     106.881     -1.955      0.003     -0.002      0.115
 H2   C7 #9      H3     5    1    5    0     106.913     -1.923      0.004     -0.002      0.115
 H3   C7 #9      H2     5    1    5    0     106.913     -1.923      0.003     -0.002      0.115
 C5   C8 #10     H4     1    1    5    0     113.559      3.010      0.049      0.084      0.227
 H4   C8 #10     C5     5    1    1    0     113.559      3.010      0.003      0.001      0.070
 C5   C8 #10     H5     1    1    5    0     112.378      1.829      0.049      0.051      0.227
 H5   C8 #10     C5     5    1    1    0     112.378      1.829      0.001      0.000      0.070
 C5   C8 #10     H6     1    1    5    0     111.255      0.706      0.049      0.020      0.227
 H6   C8 #10     C5     5    1    1    0     111.255      0.706      0.003      0.000      0.070
 H4   C8 #10     H5     5    1    5    0     105.446     -3.390      0.003     -0.003      0.115
 H5   C8 #10     H4     5    1    5    0     105.446     -3.390      0.001     -0.001      0.115
 H4   C8 #10     H6     5    1    5    0     106.516     -2.320      0.003     -0.002      0.115
 H6   C8 #10     H4     5    1    5    0     106.516     -2.320      0.003     -0.002      0.115
 H5   C8 #10     H6     5    1    5    0     107.229     -1.607      0.001     -0.001      0.115
 H6   C8 #10     H5     5    1    5    0     107.229     -1.607      0.003     -0.001      0.115
 C6   C9 #11     H7     1    1    5    0     112.202      1.653      0.047      0.044      0.227
 H7   C9 #11     C6     5    1    1    0     112.202      1.653      0.002      0.000      0.070
 C6   C9 #11     H8     1    1    5    0     111.963      1.414      0.047      0.038      0.227
 H8   C9 #11     C6     5    1    1    0     111.963      1.414      0.004      0.001      0.070
 C6   C9 #11     H9     1    1    5    0     111.596      1.047      0.047      0.028      0.227
 H9   C9 #11     C6     5    1    1    0     111.596      1.047      0.004      0.001      0.070
 H7   C9 #11     H8     5    1    5    0     107.017     -1.819      0.002     -0.001      0.115
 H8   C9 #11     H7     5    1    5    0     107.017     -1.819      0.004     -0.002      0.115
 H7   C9 #11     H9     5    1    5    0     106.708     -2.128      0.002     -0.001      0.115
 H9   C9 #11     H7     5    1    5    0     106.708     -2.128      0.004     -0.003      0.115
 H8   C9 #11     H9     5    1    5    0     107.019     -1.817      0.004     -0.002      0.115
 H9   C9 #11     H8     5    1    5    0     107.019     -1.817      0.004     -0.002      0.115
 C2   N1 #12     O2     1   45   32    0     117.222     -0.960      0.056     -0.041      0.300
 O2   N1 #12     C2    32   45    1    0     117.222     -0.960      0.005     -0.004      0.300
 C2   N1 #12     O3     1   45   32    0     118.093     -0.089      0.056     -0.004      0.300
 O3   N1 #12     C2    32   45    1    0     118.093     -0.089      0.006      0.000      0.300
 O2   N1 #12     O3    32   45   32    0     124.658     -3.378      0.005     -0.013      0.300
 O3   N1 #12     O2    32   45   32    0     124.658     -3.378      0.006     -0.015      0.300
 C5   N2 #13     O4     1   45   32    0     118.362      0.180      0.065      0.009      0.300
 O4   N2 #13     C5    32   45    1    0     118.362      0.180      0.003      0.000      0.300
 C5   N2 #13     O5     1   45   32    0     116.385     -1.797      0.065     -0.088      0.300
 O5   N2 #13     C5    32   45    1    0     116.385     -1.797      0.002     -0.003      0.300
 O4   N2 #13     O5    32   45   32    0     125.180     -2.856      0.003     -0.006      0.300
 O5   N2 #13     O4    32   45   32    0     125.180     -2.856      0.002     -0.004      0.300
 C6   N3 #14     O6     1   45   32    0     117.169     -1.013      0.052     -0.039      0.300
 O6   N3 #14     C6    32   45    1    0     117.169     -1.013      0.005     -0.004      0.300
 C6   N3 #14     O7     1   45   32    0     118.516      0.334      0.052      0.013      0.300
 O7   N3 #14     C6    32   45    1    0     118.516      0.334      0.001      0.000      0.300
 O6   N3 #14     O7    32   45   32    0     124.118     -3.918      0.005     -0.015      0.300
 O7   N3 #14     O6    32   45   32    0     124.118     -3.918      0.001     -0.002      0.300

     TOTAL STRETCH-BEND STRAIN ENERGY =     2.7707


 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   O1 #15         1  3  1  7        -5.758       0.106      0.146
 C2   C1   O1   C6 #8          1  3  7  1         5.977       0.114      0.146
 C6   C1   O1   C2 #4          1  3  7  1        -6.060       0.118      0.146
 BR1  C3   C2   C4 #6         13  2  1  2        -0.077       0.000      0.020
 BR1  C3   C4   C2 #4         13  2  2  1         0.083       0.000      0.020
 C2   C3   C4   BR1 #1         1  2  2 13        -0.085       0.000      0.020
 BR2  C4   C3   C5 #7         13  2  2  1         0.094       0.000      0.020
 BR2  C4   C5   C3 #5         13  2  1  2        -0.088       0.000      0.020
 C3   C4   C5   BR2 #2         2  2  1 13         0.096       0.000      0.020
 C2   N1   O2   O3 #17         1 45 32 32         1.585       0.008      0.150
 C2   N1   O3   O2 #16         1 45 32 32        -1.598       0.008      0.150
 O2   N1   O3   C2 #4         32 45 32  1         1.713       0.010      0.150
 C5   N2   O4   O5 #19         1 45 32 32         2.631       0.023      0.150
 C5   N2   O5   O4 #18         1 45 32 32        -2.584       0.022      0.150
 O4   N2   O5   C5 #7         32 45 32  1         2.832       0.026      0.150
 C6   N3   O6   O7 #21         1 45 32 32         4.299       0.061      0.150
 C6   N3   O7   O6 #20         1 45 32 32        -4.353       0.062      0.150
 O6   N3   O7   C6 #8         32 45 32  1         4.620       0.070      0.150

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.6287


 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  C3 #5      C2 #4      C1       13   2   1   3     0    -179.140     0.000   0.000   0.000   0.000
 BR1  C3 #5      C2 #4      C7       13   2   1   1     0     -56.065     0.000   0.000   0.000   0.000
 BR1  C3 #5      C2 #4      N1       13   2   1  45     0      65.553     0.000   0.000   0.000   0.000
 BR1  C3 #5      C4 #6      BR2      13   2   2  13     0      -3.008     0.033   0.000  12.000   0.000
 BR1  C3 #5      C4 #6      C5       13   2   2   1     0     176.879     0.036   0.000  12.000   0.000
 BR2  C4 #6      C3 #5      C2       13   2   2   1     0     176.891     0.035   0.000  12.000   0.000
 BR2  C4 #6      C5 #7      C6       13   2   1   1     0     158.428     0.000   0.000   0.000   0.000
 BR2  C4 #6      C5 #7      C8       13   2   1   1     0      34.600     0.000   0.000   0.000   0.000
 BR2  C4 #6      C5 #7      N2       13   2   1  45     0     -83.181     0.000   0.000   0.000   0.000
 C1   C2 #4      C3 #5      C4        3   1   2   2     0       0.953    -1.004  -0.577  -0.482  -0.427
 C1   C2 #4      C7 #9      H1        3   1   1   5     0      76.092    -0.104  -0.256   0.058   0.000
 C1   C2 #4      C7 #9      H2        3   1   1   5     0     -43.221    -0.194  -0.256   0.058   0.000
 C1   C2 #4      C7 #9      H3        3   1   1   5     0    -163.550    -0.001  -0.256   0.058   0.000
 C1   C2 #4      N1 #12     O2        3   1  45  32     0     -77.847     0.020   0.000   0.000   0.100
 C1   C2 #4      N1 #12     O3        3   1  45  32     0     103.949     0.083   0.000   0.000   0.100
 C1   C6 #8      C5 #7      C4        3   1   1   2     0      47.443     0.031   0.000   0.000   0.300
 C1   C6 #8      C5 #7      C8        3   1   1   1     0     172.939     0.003   0.066  -0.156   0.143
 C1   C6 #8      C5 #7      N2        3   1   1  45     0     -66.358     0.008   0.000   0.000   0.300
 C1   C6 #8      C9 #11     H7        3   1   1   5     0     -78.229    -0.099  -0.256   0.058   0.000
 C1   C6 #8      C9 #11     H8        3   1   1   5     0     161.411    -0.001  -0.256   0.058   0.000
 C1   C6 #8      C9 #11     H9        3   1   1   5     0      41.474    -0.198  -0.256   0.058   0.000
 C1   C6 #8      N3 #14     O6        3   1  45  32     0     -73.899     0.013   0.000   0.000   0.100
 C1   C6 #8      N3 #14     O7        3   1  45  32     0     110.995     0.095   0.000   0.000   0.100
 C2   C1 #3      C6 #8      C5        1   3   1   1     0     -53.492     0.212   0.103   0.177   0.545
 C2   C1 #3      C6 #8      C9        1   3   1   1     0      69.790     0.260   0.103   0.177   0.545
 C2   C1 #3      C6 #8      N3        1   3   1  45     0    -177.460     0.002   0.000   0.000   0.550
 C2   C3 #5      C4 #6      C5        1   2   2   1     0      -3.221    -0.365  -0.403  12.000   0.000
 C3   C2 #4      C1 #3      C6        2   1   3   1     0      27.705     0.308   0.000   0.000   0.550
 C3   C2 #4      C1 #3      O1        2   1   3   7     0    -158.998     0.143  -0.758   0.112   0.563
 C3   C2 #4      C7 #9      H1        2   1   1   5     0     -49.194     0.041   0.321  -0.411   0.144
 C3   C2 #4      C7 #9      H2        2   1   1   5     0    -168.507     0.000   0.321  -0.411   0.144
 C3   C2 #4      C7 #9      H3        2   1   1   5     0      71.164    -0.144   0.321  -0.411   0.144
 C3   C2 #4      N1 #12     O2        2   1  45  32     0      42.151     0.020   0.000   0.000   0.100
 C3   C2 #4      N1 #12     O3        2   1  45  32     0    -136.053     0.083   0.000   0.000   0.100
 C3   C4 #6      C5 #7      C6        2   2   1   1     0     -21.466    -0.891  -0.494   0.274  -0.630
 C3   C4 #6      C5 #7      C8        2   2   1   1     0    -145.294    -0.347  -0.494   0.274  -0.630
 C3   C4 #6      C5 #7      N2        2   2   1  45     0      96.925    -0.440   0.000   0.000  -0.650
 C4   C3 #5      C2 #4      C7        2   2   1   1     0     124.028    -0.544  -0.494   0.274  -0.630
 C4   C3 #5      C2 #4      N1        2   2   1  45     0    -114.354    -0.636   0.000   0.000  -0.650
 C4   C5 #7      C6 #8      C9        2   1   1   1     0     -74.074     0.293  -0.295   0.438   0.584
 C4   C5 #7      C6 #8      N3        2   1   1  45     0     168.216     0.028   0.000   0.000   0.300
 C4   C5 #7      C8 #10     H4        2   1   1   5     0     -65.926    -0.113   0.321  -0.411   0.144
 C4   C5 #7      C8 #10     H5        2   1   1   5     0     174.487     0.000   0.321  -0.411   0.144
 C4   C5 #7      C8 #10     H6        2   1   1   5     0      54.232    -0.013   0.321  -0.411   0.144
 C4   C5 #7      N2 #13     O4        2   1  45  32     0      98.436     0.071   0.000   0.000   0.100
 C4   C5 #7      N2 #13     O5        2   1  45  32     0     -78.627     0.022   0.000   0.000   0.100
 C5   C6 #8      C1 #3      O1        1   1   3   7     0     133.304     0.490   0.825   0.139   0.325
 C5   C6 #8      C9 #11     H7        1   1   1   5     0      45.453     0.260   0.639  -0.630   0.264
 C5   C6 #8      C9 #11     H8        1   1   1   5     0     -74.906    -0.146   0.639  -0.630   0.264
 C5   C6 #8      C9 #11     H9        1   1   1   5     0     165.156     0.007   0.639  -0.630   0.264
 C5   C6 #8      N3 #14     O6        1   1  45  32     0     162.489     0.020   0.000   0.000   0.100
 C5   C6 #8      N3 #14     O7        1   1  45  32     0     -12.617     0.089   0.000   0.000   0.100
 C6   C1 #3      C2 #4      C7        1   3   1   1     0     -98.323     0.605   0.103   0.177   0.545
 C6   C1 #3      C2 #4      N1        1   3   1  45     0     144.916     0.347   0.000   0.000   0.550
 C6   C5 #7      C8 #10     H4        1   1   1   5     0     170.829     0.003   0.639  -0.630   0.264
 C6   C5 #7      C8 #10     H5        1   1   1   5     0      51.242     0.150   0.639  -0.630   0.264
 C6   C5 #7      C8 #10     H6        1   1   1   5     0     -69.013    -0.101   0.639  -0.630   0.264
 C6   C5 #7      N2 #13     O4        1   1  45  32     0    -144.201     0.065   0.000   0.000   0.100
 C6   C5 #7      N2 #13     O5        1   1  45  32     0      38.736     0.028   0.000   0.000   0.100
 C7   C2 #4      C1 #3      O1        1   1   3   7     0      74.973     0.697   0.825   0.139   0.325
 C7   C2 #4      N1 #12     O2        1   1  45  32     0     166.256     0.012   0.000   0.000   0.100
 C7   C2 #4      N1 #12     O3        1   1  45  32     0     -11.948     0.091   0.000   0.000   0.100
 C8   C5 #7      C6 #8      C9        1   1   1   1     0      51.422     0.516   0.103   0.681   0.332
 C8   C5 #7      C6 #8      N3        1   1   1  45     0     -66.287     0.008   0.000   0.000   0.300
 C8   C5 #7      N2 #13     O4        1   1  45  32     0     -22.485     0.069   0.000   0.000   0.100
 C8   C5 #7      N2 #13     O5        1   1  45  32     0     160.452     0.024   0.000   0.000   0.100
 C9   C6 #8      C1 #3      O1        1   1   3   7     0    -103.414     0.716   0.825   0.139   0.325
 C9   C6 #8      C5 #7      N2        1   1   1  45     0     172.126     0.013   0.000   0.000   0.300
 C9   C6 #8      N3 #14     O6        1   1  45  32     0      41.072     0.023   0.000   0.000   0.100
 C9   C6 #8      N3 #14     O7        1   1  45  32     0    -134.034     0.087   0.000   0.000   0.100
 N1   C2 #4      C1 #3      O1       45   1   3   7     0     -41.788     0.262   0.000   0.400   0.400
 N1   C2 #4      C7 #9      H1       45   1   1   5     0    -170.077     0.020   0.000   0.000   0.300
 N1   C2 #4      C7 #9      H2       45   1   1   5     0      70.610     0.023   0.000   0.000   0.300
 N1   C2 #4      C7 #9      H3       45   1   1   5     0     -49.718     0.021   0.000   0.000   0.300
 N2   C5 #7      C6 #8      N3       45   1   1  45     0      54.416     0.006   0.000   0.000   0.300
 N2   C5 #7      C8 #10     H4       45   1   1   5     0      48.861     0.025   0.000   0.000   0.300
 N2   C5 #7      C8 #10     H5       45   1   1   5     0     -70.727     0.023   0.000   0.000   0.300
 N2   C5 #7      C8 #10     H6       45   1   1   5     0     169.019     0.024   0.000   0.000   0.300
 N3   C6 #8      C1 #3      O1       45   1   3   7     0       9.337     0.387   0.000   0.400   0.400
 N3   C6 #8      C9 #11     H7       45   1   1   5     0     167.679     0.030   0.000   0.000   0.300
 N3   C6 #8      C9 #11     H8       45   1   1   5     0      47.320     0.032   0.000   0.000   0.300
 N3   C6 #8      C9 #11     H9       45   1   1   5     0     -72.617     0.032   0.000   0.000   0.300

   TOTAL TORSION STRAIN ENERGY =     1.7046


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

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
   -67.166    52.237   120.979   -68.742  -119.895     0.492

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 BR2 #2     BR1 #1      3.367    3.672    7.657   -3.984    0.882  4.332  0.389 
 C1 #3      BR1 #1      4.270   -0.154    0.118   -0.271   -2.841  4.175  0.157 
 C1 #3      BR2 #2      4.791   -0.101    0.026   -0.127   -3.380  4.175  0.157 
 C2 #4      BR2 #2      4.319   -0.147    0.095   -0.243   -2.755  4.157  0.156 
 C4 #6      C1 #3       2.895    2.122    3.378   -1.257   -1.068  4.095  0.067 
 C5 #7      BR1 #1      4.346   -0.145    0.088   -0.233   -2.358  4.157  0.156 
 C5 #7      C2 #4       3.082    0.576    1.241   -0.664   13.222  3.938  0.068 
 C6 #8      BR1 #1      4.752   -0.102    0.027   -0.129   -2.291  4.157  0.156 
 C6 #8      BR2 #2      4.256   -0.152    0.115   -0.267   -1.916  4.157  0.156 
 C6 #8      C3 #5       2.883    2.095    3.339   -1.244   -0.721  4.075  0.067 
 C7 #9      BR1 #1      3.273    1.203    2.670   -1.468    0.000  4.157  0.156 
 C7 #9      C4 #6       3.678   -0.020    0.239   -0.260    0.000  4.075  0.067 
 C7 #9      C5 #7       4.226   -0.058    0.027   -0.085    0.000  3.938  0.068 
 C7 #9      C6 #8       3.451    0.027    0.347   -0.320    0.000  3.938  0.068 
 C8 #10     BR2 #2      3.135    2.257    4.195   -1.938    0.000  4.157  0.156 
 C8 #10     C1 #3       3.928   -0.068    0.075   -0.143    0.000  3.961  0.068 
 C8 #10     C2 #4       4.491   -0.045    0.012   -0.057    0.000  3.938  0.068 
 C8 #10     C3 #5       3.812   -0.051    0.154   -0.206    0.000  4.075  0.067 
 C9 #11     BR1 #1      4.969   -0.081    0.015   -0.096    0.000  4.157  0.156 
 C9 #11     BR2 #2      4.669   -0.111    0.034   -0.145    0.000  4.157  0.156 
 C9 #11     C2 #4       3.164    0.374    0.936   -0.562    0.000  3.938  0.068 
 C9 #11     C3 #5       3.375    0.202    0.655   -0.453    0.000  4.075  0.067 
 C9 #11     C4 #6       3.174    0.609    1.282   -0.673    0.000  4.075  0.067 
 C9 #11     C7 #9       3.338    0.114    0.511   -0.397    0.000  3.938  0.068 
 C9 #11     C8 #10      2.954    1.051    1.922   -0.871    0.000  3.938  0.068 
 N1 #12     BR1 #1      3.274    1.441    3.066   -1.625   -6.592  4.193  0.163 
 N1 #12     BR2 #2      5.101   -0.077    0.012   -0.090   -5.671  4.193  0.163 
 N1 #12     C4 #6       3.529    0.080    0.456   -0.376   -1.569  4.115  0.069 
 N1 #12     C5 #7       4.096   -0.068    0.049   -0.116   24.242  3.984  0.070 
 N1 #12     C6 #8       3.776   -0.061    0.138   -0.198   15.683  3.984  0.070 
 N1 #12     C9 #11      4.609   -0.043    0.010   -0.054    0.000  3.984  0.070 
 N2 #13     BR1 #1      5.001   -0.086    0.016   -0.102   -5.784  4.193  0.163 
 N2 #13     BR2 #2      3.469    0.508    1.627   -1.119   -6.227  4.193  0.163 
 N2 #13     C1 #3       3.109    0.676    1.399   -0.723   28.248  4.006  0.070 
 N2 #13     C2 #4       3.723   -0.053    0.164   -0.217   30.931  3.984  0.070 
 N2 #13     C3 #5       3.328    0.338    0.887   -0.549   -1.663  4.115  0.069 
 N2 #13     C9 #11      3.936   -0.070    0.082   -0.151    0.000  3.984  0.070 
 N2 #13     N1 #12      4.209   -0.067    0.041   -0.108   49.871  4.028  0.072 
 N3 #14     C2 #4       3.893   -0.069    0.094   -0.162   22.199  3.984  0.070 
 N3 #14     C3 #5       4.356   -0.062    0.033   -0.095   -1.700  4.115  0.069 
 N3 #14     C4 #6       3.914   -0.062    0.130   -0.192   -1.417  4.115  0.069 
 N3 #14     C8 #10      3.119    0.593    1.276   -0.684    0.000  3.984  0.070 
 N3 #14     N2 #13      3.000    1.234    2.207   -0.973   52.241  4.028  0.072 
 O1 #15     C3 #5       3.667   -0.048    0.139   -0.187    1.077  3.916  0.061 
 O1 #15     C4 #6       4.080   -0.057    0.036   -0.093    1.292  3.916  0.061 
 O1 #15     C5 #7       3.595   -0.062    0.113   -0.174  -14.739  3.747  0.067 
 O1 #15     C7 #9       3.073    0.248    0.730   -0.482    0.000  3.747  0.067 
 O1 #15     C9 #11      3.336   -0.002    0.282   -0.284    0.000  3.747  0.067 
 O1 #15     N1 #12      2.743    1.703    2.816   -1.113  -40.647  3.805  0.067 
 O1 #15     N2 #13      3.824   -0.067    0.063   -0.130  -39.077  3.805  0.067 
 O1 #15     N3 #14      2.674    2.272    3.581   -1.309  -41.678  3.805  0.067 
 O2 #16     BR1 #1      3.529    0.083    0.804   -0.721    5.307  4.049  0.147 
 O2 #16     BR2 #2      4.835   -0.077    0.014   -0.092    3.888  4.049  0.147 
 O2 #16     C1 #3       2.993    0.577    1.244   -0.668  -19.066  3.823  0.068 
 O2 #16     C3 #5       2.758    2.370    3.688   -1.318    1.301  3.955  0.064 
 O2 #16     C4 #6       3.492    0.012    0.301   -0.290    1.375  3.955  0.064 
 O2 #16     C5 #7       4.046   -0.061    0.030   -0.091  -15.953  3.795  0.069 
 O2 #16     C6 #8       4.105   -0.058    0.025   -0.082  -12.518  3.795  0.069 
 O2 #16     C7 #9       3.644   -0.064    0.116   -0.180    0.000  3.795  0.069 
 O2 #16     N2 #13      3.744   -0.068    0.100   -0.168  -36.404  3.850  0.070 
 O2 #16     O1 #15      3.320   -0.057    0.182   -0.239   29.205  3.559  0.076 
 O3 #17     BR1 #1      3.929   -0.143    0.216   -0.359    4.774  4.049  0.147 
 O3 #17     C1 #3       3.239    0.117    0.518   -0.401  -17.640  3.823  0.068 
 O3 #17     C3 #5       3.514    0.002    0.280   -0.278    1.025  3.955  0.064 
 O3 #17     C7 #9       2.670    2.308    3.644   -1.337    0.000  3.795  0.069 
 O3 #17     O1 #15      3.213   -0.024    0.271   -0.295   30.161  3.559  0.076 
 O4 #18     BR2 #2      3.588    0.013    0.660   -0.647    5.221  4.049  0.147 
 O4 #18     C1 #3       4.337   -0.046    0.013   -0.060  -17.634  3.823  0.068 
 O4 #18     C3 #5       4.283   -0.053    0.023   -0.076    1.124  3.955  0.064 
 O4 #18     C4 #6       3.194    0.324    0.840   -0.516    1.126  3.955  0.064 
 O4 #18     C6 #8       3.619   -0.062    0.126   -0.188  -10.630  3.795  0.069 
 O4 #18     C8 #10      2.707    1.983    3.209   -1.226    0.000  3.795  0.069 
 O4 #18     N3 #14      3.864   -0.070    0.067   -0.137  -35.282  3.850  0.070 
 O5 #19     BR2 #2      4.281   -0.133    0.072   -0.204    4.385  4.049  0.147 
 O5 #19     C1 #3       2.747    1.797    2.953   -1.155  -27.654  3.823  0.068 
 O5 #19     C2 #4       3.400   -0.011    0.271   -0.282  -21.992  3.795  0.069 
 O5 #19     C3 #5       3.411    0.060    0.397   -0.337    1.407  3.955  0.064 
 O5 #19     C4 #6       2.985    0.923    1.719   -0.796    1.203  3.955  0.064 
 O5 #19     C6 #8       2.803    1.311    2.292   -0.982  -13.675  3.795  0.069 
 O5 #19     C8 #10      3.634   -0.064    0.120   -0.183    0.000  3.795  0.069 
 O5 #19     C9 #11      4.329   -0.046    0.012   -0.058    0.000  3.795  0.069 
 O5 #19     N1 #12      3.491   -0.027    0.238   -0.265  -39.001  3.850  0.070 
 O5 #19     N3 #14      3.136    0.299    0.829   -0.530  -43.343  3.850  0.070 
 O5 #19     O1 #15      3.166   -0.001    0.324   -0.325   30.600  3.559  0.076 
 O5 #19     O2 #16      2.916    0.402    1.023   -0.621   30.274  3.620  0.076 
 O6 #20     C1 #3       2.990    0.584    1.256   -0.671  -19.082  3.823  0.068 
 O6 #20     C5 #7       3.686   -0.067    0.100   -0.167  -13.119  3.795  0.069 
 O6 #20     C8 #10      4.119   -0.057    0.024   -0.081    0.000  3.795  0.069 
 O6 #20     C9 #11      2.688    2.146    3.427   -1.282    0.000  3.795  0.069 
 O6 #20     N2 #13      4.225   -0.055    0.021   -0.076  -32.302  3.850  0.070 
 O6 #20     O1 #15      2.865    0.405    1.025   -0.620   33.767  3.559  0.076 
 O7 #21     C1 #3       3.325    0.043    0.381   -0.339  -17.190  3.823  0.068 
 O7 #21     C4 #6       4.257   -0.055    0.025   -0.079    1.131  3.955  0.064 
 O7 #21     C5 #7       2.758    1.596    2.684   -1.088  -17.454  3.795  0.069 
 O7 #21     C8 #10      3.068    0.340    0.889   -0.549    0.000  3.795  0.069 
 O7 #21     C9 #11      3.473   -0.037    0.209   -0.246    0.000  3.795  0.069 
 O7 #21     N2 #13      2.647    2.993    4.563   -1.570  -51.205  3.850  0.070 
 O7 #21     O1 #15      3.503   -0.075    0.093   -0.168   27.702  3.559  0.076 
 O7 #21     O4 #18      3.200    0.012    0.353   -0.341   27.633  3.620  0.076 
 O7 #21     O5 #19      2.901    0.439    1.081   -0.642   30.425  3.620  0.076 
 H1 #22     BR1 #1      3.478   -0.004    0.227   -0.231    0.000  3.900  0.055 
 H1 #22     C1 #3       2.883    0.187    0.433   -0.246    0.000  3.633  0.027 
 H1 #22     C3 #5       2.771    0.534    0.909   -0.375    0.000  3.793  0.025 
 H1 #22     C4 #6       3.643   -0.023    0.041   -0.064    0.000  3.793  0.025 
 H1 #22     C6 #8       3.375   -0.022    0.063   -0.085    0.000  3.599  0.028 
 H1 #22     C9 #11      2.794    0.270    0.560   -0.290    0.000  3.599  0.028 
 H1 #22     N1 #12      3.475   -0.024    0.055   -0.079    0.000  3.667  0.028 
 H2 #23     BR1 #1      4.329   -0.041    0.014   -0.055    0.000  3.900  0.055 
 H2 #23     C1 #3       2.620    0.696    1.150   -0.455    0.000  3.633  0.027 
 H2 #23     C3 #5       3.515   -0.017    0.064   -0.081    0.000  3.793  0.025 
 H2 #23     C6 #8       3.728   -0.027    0.018   -0.045    0.000  3.599  0.028 
 H2 #23     C9 #11      3.612   -0.028    0.027   -0.055    0.000  3.599  0.028 
 H2 #23     N1 #12      2.862    0.247    0.524   -0.277    0.000  3.667  0.028 
 H2 #23     O1 #15      2.759    0.076    0.298   -0.223    0.000  3.280  0.036 
 H2 #23     O3 #17      2.702    0.195    0.483   -0.288    0.000  3.368  0.034 
 H3 #24     BR1 #1      2.974    0.681    1.316   -0.634    0.000  3.900  0.055 
 H3 #24     C1 #3       3.455   -0.024    0.052   -0.076    0.000  3.633  0.027 
 H3 #24     C3 #5       2.953    0.226    0.476   -0.249    0.000  3.793  0.025 
 H3 #24     N1 #12      2.714    0.513    0.903   -0.389    0.000  3.667  0.028 
 H3 #24     O3 #17      2.580    0.403    0.791   -0.388    0.000  3.368  0.034 
 H4 #25     BR2 #2      2.837    1.253    2.112   -0.859    0.000  3.900  0.055 
 H4 #25     C4 #6       2.950    0.230    0.481   -0.251    0.000  3.793  0.025 
 H4 #25     C6 #8       3.535   -0.028    0.035   -0.063    0.000  3.599  0.028 
 H4 #25     N2 #13      2.725    0.486    0.865   -0.379    0.000  3.667  0.028 
 H4 #25     O4 #18      2.436    0.842    1.401   -0.560    0.000  3.368  0.034 
 H5 #26     BR2 #2      4.208   -0.046    0.020   -0.067    0.000  3.900  0.055 
 H5 #26     C4 #6       3.557   -0.020    0.055   -0.075    0.000  3.793  0.025 
 H5 #26     C6 #8       2.767    0.311    0.620   -0.309    0.000  3.599  0.028 
 H5 #26     C9 #11      3.163    0.009    0.139   -0.130    0.000  3.599  0.028 
 H5 #26     N2 #13      2.880    0.224    0.490   -0.266    0.000  3.667  0.028 
 H5 #26     N3 #14      2.749    0.434    0.792   -0.358    0.000  3.667  0.028 
 H5 #26     O4 #18      2.972    0.007    0.163   -0.156    0.000  3.368  0.034 
 H5 #26     O6 #20      3.653   -0.028    0.012   -0.040    0.000  3.368  0.034 
 H5 #26     O7 #21      2.488    0.651    1.140   -0.489    0.000  3.368  0.034 
 H6 #27     BR2 #2      3.215    0.184    0.569   -0.385    0.000  3.900  0.055 
 H6 #27     C3 #5       3.902   -0.024    0.017   -0.041    0.000  3.793  0.025 
 H6 #27     C4 #6       2.827    0.416    0.746   -0.330    0.000  3.793  0.025 
 H6 #27     C6 #8       2.891    0.155    0.387   -0.233    0.000  3.599  0.028 
 H6 #27     C9 #11      2.691    0.456    0.825   -0.369    0.000  3.599  0.028 
 H6 #27     N2 #13      3.482   -0.024    0.053   -0.078    0.000  3.667  0.028 
 H6 #27     N3 #14      3.632   -0.028    0.031   -0.059    0.000  3.667  0.028 
 H7 #28     BR1 #1      4.233   -0.045    0.019   -0.064    0.000  3.900  0.055 
 H7 #28     BR2 #2      4.106   -0.050    0.028   -0.078    0.000  3.900  0.055 
 H7 #28     C1 #3       2.922    0.149    0.374   -0.226    0.000  3.633  0.027 
 H7 #28     C2 #4       3.036    0.054    0.224   -0.170    0.000  3.599  0.028 
 H7 #28     C3 #5       2.910    0.281    0.555   -0.274    0.000  3.793  0.025 
 H7 #28     C4 #6       2.807    0.454    0.799   -0.345    0.000  3.793  0.025 
 H7 #28     C5 #7       2.740    0.356    0.685   -0.328    0.000  3.599  0.028 
 H7 #28     C7 #9       3.054    0.046    0.210   -0.163    0.000  3.599  0.028 
 H7 #28     C8 #10      3.088    0.032    0.184   -0.152    0.000  3.599  0.028 
 H7 #28     N3 #14      3.426   -0.021    0.065   -0.086    0.000  3.667  0.028 
 H7 #28     H1 #22      2.304    0.210    0.434   -0.224    0.000  2.970  0.022 
 H7 #28     H6 #27      2.569    0.018    0.129   -0.111    0.000  2.970  0.022 
 H8 #29     C1 #3       3.455   -0.024    0.052   -0.076    0.000  3.633  0.027 
 H8 #29     C4 #6       3.813   -0.025    0.023   -0.048    0.000  3.793  0.025 
 H8 #29     C5 #7       2.966    0.095    0.292   -0.197    0.000  3.599  0.028 
 H8 #29     C8 #10      2.773    0.302    0.606   -0.304    0.000  3.599  0.028 
 H8 #29     N3 #14      2.600    0.850    1.361   -0.511    0.000  3.667  0.028 
 H8 #29     O6 #20      2.736    0.156    0.422   -0.266    0.000  3.368  0.034 
 H8 #29     O7 #21      3.445   -0.034    0.026   -0.059    0.000  3.368  0.034 
 H8 #29     H5 #26      2.714   -0.011    0.067   -0.078    0.000  2.970  0.022 
 H8 #29     H6 #27      2.372    0.132    0.317   -0.186    0.000  2.970  0.022 
 H9 #30     C1 #3       2.624    0.683    1.134   -0.450    0.000  3.633  0.027 
 H9 #30     C2 #4       3.309   -0.017    0.081   -0.097    0.000  3.599  0.028 
 H9 #30     C3 #5       3.917   -0.024    0.016   -0.040    0.000  3.793  0.025 
 H9 #30     C4 #6       4.026   -0.022    0.011   -0.033    0.000  3.793  0.025 
 H9 #30     C5 #7       3.522   -0.028    0.037   -0.065    0.000  3.599  0.028 
 H9 #30     C7 #9       3.083    0.034    0.188   -0.154    0.000  3.599  0.028 
 H9 #30     N3 #14      2.807    0.328    0.641   -0.314    0.000  3.667  0.028 
 H9 #30     O1 #15      3.147   -0.034    0.061   -0.095    0.000  3.280  0.036 
 H9 #30     O6 #20      2.588    0.384    0.763   -0.380    0.000  3.368  0.034 
 H9 #30     H1 #22      2.546    0.025    0.143   -0.117    0.000  2.970  0.022 
 H9 #30     H2 #23      3.054   -0.021    0.015   -0.036    0.000  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


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

 New Subject Molecule:
                                                                       9832115521

 
 
 New Structure Name/Conformational Index: DAVXED

 RING  1 HAS   1 SUBRINGS
 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>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 C1 #1         3    C2 #2         1    C3 #3         2    C4 #4         2
 C5 #5         1    C6 #6         1    C7 #7         1    C8 #8         1
 C9 #9         1    C10 #10       1    N1 #11       45    N2 #12       45
 N3 #13       45    N4 #14       45    O1 #15        7    O2 #16       32
 O3 #17       32    O4 #18       32    O5 #19       32    O6 #20       32
 O7 #21       32    O8 #22       32    O9 #23       32    H1 #24        5
 H2 #25        5    H3 #26        5    H4 #27        5    H5 #28        5
 H6 #29        5    H7 #30        5    H8 #31        5    H9 #32        5
 H10 #33       5    H11 #34       5    H12 #35       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 C1 #1       C=OR   C2 #2       CR     C3 #3       C=C    C4 #4       C=C 
 C5 #5       CR     C6 #6       CR     C7 #7       CR     C8 #8       CR  
 C9 #9       CR     C10 #10     CR     N1 #11      NO2    N2 #12      NO2 
 N3 #13      NO2    N4 #14      NO2    O1 #15      O=CR   O2 #16      O2N 
 O3 #17      O2N    O4 #18      O2N    O5 #19      O2N    O6 #20      O2N 
 O7 #21      O2N    O8 #22      O2N    O9 #23      O2N    H1 #24      HC  
 H2 #25      HC     H3 #26      HC     H4 #27      HC     H5 #28      HC  
 H6 #29      HC     H7 #30      HC     H8 #31      HC     H9 #32      HC  
 H10 #33     HC     H11 #34     HC     H12 #35     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 C1 #1      0.448    C2 #2      0.439    C3 #3     -0.276    C4 #4      0.066
 C5 #5      0.378    C6 #6      0.301    C7 #7      0.000    C8 #8      0.138
 C9 #9      0.000    C10 #10    0.000    N1 #11     0.800    N2 #12     0.836
 N3 #13     0.800    N4 #14     0.800    O1 #15    -0.570    O2 #16    -0.520
 O3 #17    -0.520    O4 #18    -0.520    O5 #19    -0.520    O6 #20    -0.520
 O7 #21    -0.520    O8 #22    -0.520    O9 #23    -0.520    H1 #24     0.000
 H2 #25     0.000    H3 #26     0.000    H4 #27     0.000    H5 #28     0.000
 H6 #29     0.000    H7 #30     0.000    H8 #31     0.000    H9 #32     0.000
 H10 #33    0.000    H11 #34    0.000    H12 #35    0.000
 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    C8 #8      0.000
 C9 #9      0.000    C10 #10    0.000    N1 #11     0.000    N2 #12     0.000
 N3 #13     0.000    N4 #14     0.000    O1 #15     0.000    O2 #16     0.000
 O3 #17     0.000    O4 #18     0.000    O5 #19     0.000    O6 #20     0.000
 O7 #21     0.000    O8 #22     0.000    O9 #23     0.000    H1 #24     0.000
 H2 #25     0.000    H3 #26     0.000    H4 #27     0.000    H5 #28     0.000
 H6 #29     0.000    H7 #30     0.000    H8 #31     0.000    H9 #32     0.000
 H10 #33    0.000    H11 #34    0.000    H12 #35    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)    -64.35191
 
 Bond Stretching          8.87429
 Angle Bending           11.24041
 Out-of-Plane Bending     0.64756
 Stretch-Bend             2.90158
 Bond Torsion
     Rotatable Bonds      6.53776
     Ring Bonds           2.75918
     Total Torsion        9.29694
 Nonbonded
     vdW Repulsion      123.56059
     vdW Attraction     -69.99260
     Net vdW             53.56799
 Electrostatic         -150.88067
 
     RMS gradient =  2.47E-02 Kcal/A
 OPTIMOL>  # anal
 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          3    1     0      1.543    1.492    0.051     0.713     4.190
 C1 #1      C6 #6          3    1     0      1.540    1.492    0.048     0.632     4.190
 C1 #1      O1 #15         3    7     0      1.237    1.222    0.015     0.199    12.950
 C2 #2      C3 #3          1    2     0      1.536    1.482    0.054     0.867     4.539
 C2 #2      C7 #7          1    1     0      1.542    1.508    0.034     0.327     4.258
 C2 #2      N1 #11         1   45     0      1.549    1.480    0.069     1.163     3.844
 C3 #3      C4 #4          2    2     0      1.356    1.333    0.023     0.333     9.505
 C3 #3      C8 #8          2    1     0      1.521    1.482    0.039     0.457     4.539
 C4 #4      C5 #5          2    1     0      1.519    1.482    0.037     0.413     4.539
 C4 #4      N2 #12         2   45     0      1.450    1.430    0.020     0.131     4.725
 C5 #5      C6 #6          1    1     0      1.560    1.508    0.052     0.748     4.258
 C5 #5      C9 #9          1    1     0      1.561    1.508    0.053     0.775     4.258
 C5 #5      N3 #13         1   45     0      1.541    1.480    0.061     0.900     3.844
 C6 #6      C10 #10        1    1     0      1.554    1.508    0.046     0.590     4.258
 C6 #6      N4 #14         1   45     0      1.527    1.480    0.047     0.556     3.844
 C7 #7      H10 #33        1    5     0      1.092    1.093   -0.001     0.000     4.766
 C7 #7      H11 #34        1    5     0      1.097    1.093    0.004     0.005     4.766
 C7 #7      H12 #35        1    5     0      1.097    1.093    0.004     0.005     4.766
 C8 #8      H7 #30         1    5     0      1.094    1.093    0.001     0.001     4.766
 C8 #8      H8 #31         1    5     0      1.095    1.093    0.002     0.001     4.766
 C8 #8      H9 #32         1    5     0      1.093    1.093    0.000     0.000     4.766
 C9 #9      H1 #24         1    5     0      1.096    1.093    0.003     0.002     4.766
 C9 #9      H2 #25         1    5     0      1.096    1.093    0.003     0.003     4.766
 C9 #9      H3 #26         1    5     0      1.097    1.093    0.004     0.005     4.766
 C10 #10    H4 #27         1    5     0      1.096    1.093    0.003     0.002     4.766
 C10 #10    H5 #28         1    5     0      1.095    1.093    0.002     0.002     4.766
 C10 #10    H6 #29         1    5     0      1.098    1.093    0.005     0.008     4.766
 N1 #11     O2 #16        45   32     0      1.237    1.233    0.004     0.010     9.420
 N1 #11     O3 #17        45   32     0      1.238    1.233    0.005     0.017     9.420
 N2 #12     O4 #18        45   32     0      1.232    1.233   -0.001     0.001     9.420
 N2 #12     O5 #19        45   32     0      1.234    1.233    0.001     0.001     9.420
 N3 #13     O6 #20        45   32     0      1.234    1.233    0.001     0.000     9.420
 N3 #13     O7 #21        45   32     0      1.235    1.233    0.002     0.003     9.420
 N4 #14     O8 #22        45   32     0      1.236    1.233    0.003     0.004     9.420
 N4 #14     O9 #23        45   32     0      1.234    1.233    0.001     0.000     9.420

      TOTAL BOND STRAIN ENERGY =     8.8743


 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     1    3    1    0     120.392    118.016      2.376      0.140      1.151
 C2   C1 #1      O1     1    3    7    0     120.022    124.410     -4.388      0.408      0.938
 C6   C1 #1      O1     1    3    7    0     119.332    124.410     -5.078      0.549      0.938
 C1   C2 #2      C3     3    1    2    0     114.493    104.829      9.664      1.274      0.667
 C1   C2 #2      C7     3    1    1    0     109.977    107.517      2.460      0.101      0.777
 C1   C2 #2      N1     3    1   45    0     103.260    104.281     -1.021      0.028      1.221
 C3   C2 #2      C7     2    1    1    0     112.454    109.445      3.009      0.143      0.736
 C3   C2 #2      N1     2    1   45    0     107.870    103.978      3.892      0.398      1.232
 C7   C2 #2      N1     1    1   45    0     108.183    105.028      3.155      0.255      1.197
 C2   C3 #3      C4     1    2    2    0     120.758    122.141     -1.383      0.028      0.672
 C2   C3 #3      C8     1    2    1    0     115.080    118.043     -2.963      0.148      0.752
 C4   C3 #3      C8     2    2    1    0     124.150    122.141      2.009      0.059      0.672
 C3   C4 #4      C5     2    2    1    0     128.761    122.141      6.620      0.616      0.672
 C3   C4 #4      N2     2    2   45    0     117.612    109.231      8.381      1.731      1.194
 C5   C4 #4      N2     1    2   45    0     113.580    109.921      3.659      0.321      1.121
 C4   C5 #5      C6     2    1    1    0     112.079    109.445      2.634      0.110      0.736
 C4   C5 #5      C9     2    1    1    0     113.248    109.445      3.803      0.227      0.736
 C4   C5 #5      N3     2    1   45    0     105.314    103.978      1.336      0.048      1.232
 C6   C5 #5      C9     1    1    1    0     112.438    109.608      2.830      0.146      0.851
 C6   C5 #5      N3     1    1   45    0     105.876    105.028      0.848      0.019      1.197
 C9   C5 #5      N3     1    1   45    0     107.212    105.028      2.184      0.123      1.197
 C1   C6 #6      C5     3    1    1    0     115.460    107.517      7.943      1.015      0.777
 C1   C6 #6      C10    3    1    1    0     109.039    107.517      1.522      0.039      0.777
 C1   C6 #6      N4     3    1   45    0     102.892    104.281     -1.389      0.052      1.221
 C5   C6 #6      C10    1    1    1    0     114.230    109.608      4.622      0.386      0.851
 C5   C6 #6      N4     1    1   45    0     106.982    105.028      1.954      0.099      1.197
 C10  C6 #6      N4     1    1   45    0     107.284    105.028      2.256      0.131      1.197
 C2   C7 #7      H10    1    1    5    0     112.366    110.549      1.817      0.045      0.636
 C2   C7 #7      H11    1    1    5    0     112.248    110.549      1.699      0.040      0.636
 C2   C7 #7      H12    1    1    5    0     111.653    110.549      1.104      0.017      0.636
 H10  C7 #7      H11    5    1    5    0     106.115    108.836     -2.721      0.085      0.516
 H10  C7 #7      H12    5    1    5    0     106.808    108.836     -2.028      0.047      0.516
 H11  C7 #7      H12    5    1    5    0     107.273    108.836     -1.563      0.028      0.516
 C3   C8 #8      H7     2    1    5    0     111.311    110.292      1.019      0.014      0.632
 C3   C8 #8      H8     2    1    5    0     109.943    110.292     -0.349      0.002      0.632
 C3   C8 #8      H9     2    1    5    0     113.486    110.292      3.194      0.138      0.632
 H7   C8 #8      H8     5    1    5    0     108.200    108.836     -0.636      0.005      0.516
 H7   C8 #8      H9     5    1    5    0     105.577    108.836     -3.259      0.123      0.516
 H8   C8 #8      H9     5    1    5    0     108.091    108.836     -0.745      0.006      0.516
 C5   C9 #9      H1     1    1    5    0     111.936    110.549      1.387      0.027      0.636
 C5   C9 #9      H2     1    1    5    0     111.812    110.549      1.263      0.022      0.636
 C5   C9 #9      H3     1    1    5    0     112.669    110.549      2.120      0.062      0.636
 H1   C9 #9      H2     5    1    5    0     107.476    108.836     -1.360      0.021      0.516
 H1   C9 #9      H3     5    1    5    0     106.268    108.836     -2.568      0.076      0.516
 H2   C9 #9      H3     5    1    5    0     106.290    108.836     -2.546      0.075      0.516
 C6   C10 #10    H4     1    1    5    0     111.607    110.549      1.058      0.016      0.636
 C6   C10 #10    H5     1    1    5    0     112.204    110.549      1.655      0.038      0.636
 C6   C10 #10    H6     1    1    5    0     112.106    110.549      1.557      0.033      0.636
 H4   C10 #10    H5     5    1    5    0     108.019    108.836     -0.817      0.008      0.516
 H4   C10 #10    H6     5    1    5    0     105.485    108.836     -3.351      0.130      0.516
 H5   C10 #10    H6     5    1    5    0     107.054    108.836     -1.782      0.036      0.516
 C2   N1 #11     O2     1   45   32    0     116.802    118.182     -1.380      0.053      1.260
 C2   N1 #11     O3     1   45   32    0     118.528    118.182      0.346      0.003      1.260
 O2   N1 #11     O3    32   45   32    0     124.631    128.036     -3.405      0.382      1.467
 C4   N2 #12     O4     2   45   32    0     116.524    118.082     -1.558      0.070      1.294
 C4   N2 #12     O5     2   45   32    0     116.719    118.082     -1.363      0.053      1.294
 O4   N2 #12     O5    32   45   32    0     126.685    128.036     -1.351      0.059      1.467
 C5   N3 #13     O6     1   45   32    0     116.410    118.182     -1.772      0.088      1.260
 C5   N3 #13     O7     1   45   32    0     118.359    118.182      0.177      0.001      1.260
 O6   N3 #13     O7    32   45   32    0     125.023    128.036     -3.013      0.298      1.467
 C6   N4 #14     O8     1   45   32    0     116.389    118.182     -1.793      0.090      1.260
 C6   N4 #14     O9     1   45   32    0     119.109    118.182      0.927      0.024      1.260
 O8   N4 #14     O9    32   45   32    0     124.416    128.036     -3.620      0.432      1.467

     TOTAL ANGLE STRAIN ENERGY =    11.2404


 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     1    3    1    0     120.392      2.376      0.051      0.109      0.358
 C6   C1 #1      C2     1    3    1    0     120.392      2.376      0.048      0.103      0.358
 C2   C1 #1      O1     1    3    7    0     120.022     -4.388      0.051     -0.087      0.154
 O1   C1 #1      C2     7    3    1    0     120.022     -4.388      0.015     -0.140      0.856
 C6   C1 #1      O1     1    3    7    0     119.332     -5.078      0.048     -0.094      0.154
 O1   C1 #1      C6     7    3    1    0     119.332     -5.078      0.015     -0.162      0.856
 C1   C2 #2      C3     3    1    2    0     114.493      9.664      0.051      0.027      0.022
 C3   C2 #2      C1     2    1    3    0     114.493      9.664      0.054      0.272      0.206
 C1   C2 #2      C7     3    1    1    0     109.977      2.460      0.051      0.029      0.092
 C7   C2 #2      C1     1    1    3    0     109.977      2.460      0.034      0.044      0.211
 C1   C2 #2      N1     3    1   45    0     103.260     -1.021      0.051     -0.039      0.300
 N1   C2 #2      C1    45    1    3    0     103.260     -1.021      0.069     -0.053      0.300
 C3   C2 #2      C7     2    1    1    0     112.454      3.009      0.054      0.081      0.197
 C7   C2 #2      C3     1    1    2    0     112.454      3.009      0.034      0.035      0.136
 C3   C2 #2      N1     2    1   45    0     107.870      3.892      0.054      0.159      0.300
 N1   C2 #2      C3    45    1    2    0     107.870      3.892      0.069      0.204      0.300
 C7   C2 #2      N1     1    1   45    0     108.183      3.155      0.034      0.080      0.300
 N1   C2 #2      C7    45    1    1    0     108.183      3.155      0.069      0.165      0.300
 C2   C3 #3      C4     1    2    2    0     120.758     -1.383      0.054     -0.038      0.203
 C4   C3 #3      C2     2    2    1    0     120.758     -1.383      0.023     -0.016      0.207
 C2   C3 #3      C8     1    2    1    0     115.080     -2.963      0.054     -0.101      0.250
 C8   C3 #3      C2     1    2    1    0     115.080     -2.963      0.039     -0.072      0.250
 C4   C3 #3      C8     2    2    1    0     124.150      2.009      0.023      0.024      0.207
 C8   C3 #3      C4     1    2    2    0     124.150      2.009      0.039      0.040      0.203
 C3   C4 #4      C5     2    2    1    0     128.761      6.620      0.023      0.078      0.207
 C5   C4 #4      C3     1    2    2    0     128.761      6.620      0.037      0.125      0.203
 C3   C4 #4      N2     2    2   45    0     117.612      8.381      0.023      0.143      0.300
 N2   C4 #4      C3    45    2    2    0     117.612      8.381      0.020      0.127      0.300
 C5   C4 #4      N2     1    2   45    0     113.580      3.659      0.037      0.102      0.300
 N2   C4 #4      C5    45    2    1    0     113.580      3.659      0.020      0.055      0.300
 C4   C5 #5      C6     2    1    1    0     112.079      2.634      0.037      0.048      0.197
 C6   C5 #5      C4     1    1    2    0     112.079      2.634      0.052      0.047      0.136
 C4   C5 #5      C9     2    1    1    0     113.248      3.803      0.037      0.069      0.197
 C9   C5 #5      C4     1    1    2    0     113.248      3.803      0.053      0.069      0.136
 C4   C5 #5      N3     2    1   45    0     105.314      1.336      0.037      0.037      0.300
 N3   C5 #5      C4    45    1    2    0     105.314      1.336      0.061      0.061      0.300
 C6   C5 #5      C9     1    1    1    0     112.438      2.830      0.052      0.076      0.206
 C9   C5 #5      C6     1    1    1    0     112.438      2.830      0.053      0.078      0.206
 C6   C5 #5      N3     1    1   45    0     105.876      0.848      0.052      0.033      0.300
 N3   C5 #5      C6    45    1    1    0     105.876      0.848      0.061      0.039      0.300
 C9   C5 #5      N3     1    1   45    0     107.212      2.184      0.053      0.087      0.300
 N3   C5 #5      C9    45    1    1    0     107.212      2.184      0.061      0.100      0.300
 C1   C6 #6      C5     3    1    1    0     115.460      7.943      0.048      0.088      0.092
 C5   C6 #6      C1     1    1    3    0     115.460      7.943      0.052      0.219      0.211
 C1   C6 #6      C10    3    1    1    0     109.039      1.522      0.048      0.017      0.092
 C10  C6 #6      C1     1    1    3    0     109.039      1.522      0.046      0.037      0.211
 C1   C6 #6      N4     3    1   45    0     102.892     -1.389      0.048     -0.050      0.300
 N4   C6 #6      C1    45    1    3    0     102.892     -1.389      0.047     -0.049      0.300
 C5   C6 #6      C10    1    1    1    0     114.230      4.622      0.052      0.124      0.206
 C10  C6 #6      C5     1    1    1    0     114.230      4.622      0.046      0.110      0.206
 C5   C6 #6      N4     1    1   45    0     106.982      1.954      0.052      0.077      0.300
 N4   C6 #6      C5    45    1    1    0     106.982      1.954      0.047      0.069      0.300
 C10  C6 #6      N4     1    1   45    0     107.284      2.256      0.046      0.078      0.300
 N4   C6 #6      C10   45    1    1    0     107.284      2.256      0.047      0.080      0.300
 C2   C7 #7      H10    1    1    5    0     112.366      1.817      0.034      0.035      0.227
 H10  C7 #7      C2     5    1    1    0     112.366      1.817     -0.001      0.000      0.070
 C2   C7 #7      H11    1    1    5    0     112.248      1.699      0.034      0.033      0.227
 H11  C7 #7      C2     5    1    1    0     112.248      1.699      0.004      0.001      0.070
 C2   C7 #7      H12    1    1    5    0     111.653      1.104      0.034      0.021      0.227
 H12  C7 #7      C2     5    1    1    0     111.653      1.104      0.004      0.001      0.070
 H10  C7 #7      H11    5    1    5    0     106.115     -2.721     -0.001      0.000      0.115
 H11  C7 #7      H10    5    1    5    0     106.115     -2.721      0.004     -0.003      0.115
 H10  C7 #7      H12    5    1    5    0     106.808     -2.028     -0.001      0.000      0.115
 H12  C7 #7      H10    5    1    5    0     106.808     -2.028      0.004     -0.002      0.115
 H11  C7 #7      H12    5    1    5    0     107.273     -1.563      0.004     -0.002      0.115
 H12  C7 #7      H11    5    1    5    0     107.273     -1.563      0.004     -0.002      0.115
 C3   C8 #8      H7     2    1    5    0     111.311      1.019      0.039      0.023      0.234
 H7   C8 #8      C3     5    1    2    0     111.311      1.019      0.001      0.000      0.088
 C3   C8 #8      H8     2    1    5    0     109.943     -0.349      0.039     -0.008      0.234
 H8   C8 #8      C3     5    1    2    0     109.943     -0.349      0.002      0.000      0.088
 C3   C8 #8      H9     2    1    5    0     113.486      3.194      0.039      0.073      0.234
 H9   C8 #8      C3     5    1    2    0     113.486      3.194      0.000      0.000      0.088
 H7   C8 #8      H8     5    1    5    0     108.200     -0.636      0.001      0.000      0.115
 H8   C8 #8      H7     5    1    5    0     108.200     -0.636      0.002      0.000      0.115
 H7   C8 #8      H9     5    1    5    0     105.577     -3.259      0.001     -0.001      0.115
 H9   C8 #8      H7     5    1    5    0     105.577     -3.259      0.000      0.000      0.115
 H8   C8 #8      H9     5    1    5    0     108.091     -0.745      0.002      0.000      0.115
 H9   C8 #8      H8     5    1    5    0     108.091     -0.745      0.000      0.000      0.115
 C5   C9 #9      H1     1    1    5    0     111.936      1.387      0.053      0.042      0.227
 H1   C9 #9      C5     5    1    1    0     111.936      1.387      0.003      0.001      0.070
 C5   C9 #9      H2     1    1    5    0     111.812      1.263      0.053      0.038      0.227
 H2   C9 #9      C5     5    1    1    0     111.812      1.263      0.003      0.001      0.070
 C5   C9 #9      H3     1    1    5    0     112.669      2.120      0.053      0.064      0.227
 H3   C9 #9      C5     5    1    1    0     112.669      2.120      0.004      0.001      0.070
 H1   C9 #9      H2     5    1    5    0     107.476     -1.360      0.003     -0.001      0.115
 H2   C9 #9      H1     5    1    5    0     107.476     -1.360      0.003     -0.001      0.115
 H1   C9 #9      H3     5    1    5    0     106.268     -2.568      0.003     -0.002      0.115
 H3   C9 #9      H1     5    1    5    0     106.268     -2.568      0.004     -0.003      0.115
 H2   C9 #9      H3     5    1    5    0     106.290     -2.546      0.003     -0.002      0.115
 H3   C9 #9      H2     5    1    5    0     106.290     -2.546      0.004     -0.003      0.115
 C6   C10 #10    H4     1    1    5    0     111.607      1.058      0.046      0.028      0.227
 H4   C10 #10    C6     5    1    1    0     111.607      1.058      0.003      0.000      0.070
 C6   C10 #10    H5     1    1    5    0     112.204      1.655      0.046      0.043      0.227
 H5   C10 #10    C6     5    1    1    0     112.204      1.655      0.002      0.001      0.070
 C6   C10 #10    H6     1    1    5    0     112.106      1.557      0.046      0.041      0.227
 H6   C10 #10    C6     5    1    1    0     112.106      1.557      0.005      0.001      0.070
 H4   C10 #10    H5     5    1    5    0     108.019     -0.817      0.003     -0.001      0.115
 H5   C10 #10    H4     5    1    5    0     108.019     -0.817      0.002     -0.001      0.115
 H4   C10 #10    H6     5    1    5    0     105.485     -3.351      0.003     -0.003      0.115
 H6   C10 #10    H4     5    1    5    0     105.485     -3.351      0.005     -0.005      0.115
 H5   C10 #10    H6     5    1    5    0     107.054     -1.782      0.002     -0.001      0.115
 H6   C10 #10    H5     5    1    5    0     107.054     -1.782      0.005     -0.002      0.115
 C2   N1 #11     O2     1   45   32    0     116.802     -1.380      0.069     -0.072      0.300
 O2   N1 #11     C2    32   45    1    0     116.802     -1.380      0.004     -0.004      0.300
 C2   N1 #11     O3     1   45   32    0     118.528      0.346      0.069      0.018      0.300
 O3   N1 #11     C2    32   45    1    0     118.528      0.346      0.005      0.001      0.300
 O2   N1 #11     O3    32   45   32    0     124.631     -3.405      0.004     -0.010      0.300
 O3   N1 #11     O2    32   45   32    0     124.631     -3.405      0.005     -0.013      0.300
 C4   N2 #12     O4     2   45   32    0     116.524     -1.558      0.020     -0.024      0.300
 O4   N2 #12     C4    32   45    2    0     116.524     -1.558     -0.001      0.002      0.300
 C4   N2 #12     O5     2   45   32    0     116.719     -1.363      0.020     -0.021      0.300
 O5   N2 #12     C4    32   45    2    0     116.719     -1.363      0.001     -0.001      0.300
 O4   N2 #12     O5    32   45   32    0     126.685     -1.351     -0.001      0.001      0.300
 O5   N2 #12     O4    32   45   32    0     126.685     -1.351      0.001     -0.001      0.300
 C5   N3 #13     O6     1   45   32    0     116.410     -1.772      0.061     -0.081      0.300
 O6   N3 #13     C5    32   45    1    0     116.410     -1.772      0.001     -0.001      0.300
 C5   N3 #13     O7     1   45   32    0     118.359      0.177      0.061      0.008      0.300
 O7   N3 #13     C5    32   45    1    0     118.359      0.177      0.002      0.000      0.300
 O6   N3 #13     O7    32   45   32    0     125.023     -3.013      0.001     -0.001      0.300
 O7   N3 #13     O6    32   45   32    0     125.023     -3.013      0.002     -0.005      0.300
 C6   N4 #14     O8     1   45   32    0     116.389     -1.793      0.047     -0.063      0.300
 O8   N4 #14     C6    32   45    1    0     116.389     -1.793      0.003     -0.003      0.300
 C6   N4 #14     O9     1   45   32    0     119.109      0.927      0.047      0.033      0.300
 O9   N4 #14     C6    32   45    1    0     119.109      0.927      0.001      0.000      0.300
 O8   N4 #14     O9    32   45   32    0     124.416     -3.620      0.003     -0.007      0.300
 O9   N4 #14     O8    32   45   32    0     124.416     -3.620      0.001     -0.002      0.300

     TOTAL STRETCH-BEND STRAIN ENERGY =     2.9016


 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   O1 #15         1  3  1  7         5.038       0.081      0.146
 C2   C1   O1   C6 #6          1  3  7  1        -5.019       0.081      0.146
 C6   C1   O1   C2 #2          1  3  7  1         4.985       0.080      0.146
 C2   C3   C4   C8 #8          1  2  2  1         1.050       0.001      0.030
 C2   C3   C8   C4 #4          1  2  1  2        -0.996       0.001      0.030
 C4   C3   C8   C2 #2          2  2  1  1         1.090       0.001      0.030
 C3   C4   C5   N2 #12         2  2  1 45        -2.338       0.002      0.020
 C3   C4   N2   C5 #5          2  2 45  1         2.058       0.002      0.020
 C5   C4   N2   C3 #3          1  2 45  2        -1.989       0.002      0.020
 C2   N1   O2   O3 #17         1 45 32 32        -1.900       0.012      0.150
 C2   N1   O3   O2 #16         1 45 32 32         1.930       0.012      0.150
 O2   N1   O3   C2 #2         32 45 32  1        -2.061       0.014      0.150
 C4   N2   O4   O5 #19         2 45 32 32        -2.586       0.022      0.150
 C4   N2   O5   O4 #18         2 45 32 32         2.590       0.022      0.150
 O4   N2   O5   C4 #4         32 45 32  2        -2.885       0.027      0.150
 C5   N3   O6   O7 #21         1 45 32 32        -4.381       0.063      0.150
 C5   N3   O7   O6 #20         1 45 32 32         4.459       0.065      0.150
 O6   N3   O7   C5 #5         32 45 32  1        -4.792       0.076      0.150
 C6   N4   O8   O9 #23         1 45 32 32        -2.820       0.026      0.150
 C6   N4   O9   O8 #22         1 45 32 32         2.892       0.028      0.150
 O8   N4   O9   C6 #6         32 45 32  1        -3.063       0.031      0.150

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.6476


 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        3   1   2   2     0       0.286    -1.004  -0.577  -0.482  -0.427
 C1   C2 #2      C3 #3      C8        3   1   2   1     0    -178.555     0.000   0.565  -0.554   0.234
 C1   C2 #2      C7 #7      H10       3   1   1   5     0     -76.300    -0.104  -0.256   0.058   0.000
 C1   C2 #2      C7 #7      H11       3   1   1   5     0     164.187    -0.001  -0.256   0.058   0.000
 C1   C2 #2      C7 #7      H12       3   1   1   5     0      43.686    -0.193  -0.256   0.058   0.000
 C1   C2 #2      N1 #11     O2        3   1  45  32     0      69.635     0.006   0.000   0.000   0.100
 C1   C2 #2      N1 #11     O3        3   1  45  32     0    -112.528     0.096   0.000   0.000   0.100
 C1   C6 #6      C5 #5      C4        3   1   1   2     0     -28.968     0.158   0.000   0.000   0.300
 C1   C6 #6      C5 #5      C9        3   1   1   1     0    -157.895     0.023   0.066  -0.156   0.143
 C1   C6 #6      C5 #5      N3        3   1   1  45     0      85.343     0.114   0.000   0.000   0.300
 C1   C6 #6      C10 #10    H4        3   1   1   5     0     -59.952    -0.149  -0.256   0.058   0.000
 C1   C6 #6      C10 #10    H5        3   1   1   5     0     178.646     0.000  -0.256   0.058   0.000
 C1   C6 #6      C10 #10    H6        3   1   1   5     0      58.136    -0.154  -0.256   0.058   0.000
 C1   C6 #6      N4 #14     O8        3   1  45  32     0      64.453     0.001   0.000   0.000   0.100
 C1   C6 #6      N4 #14     O9        3   1  45  32     0    -118.776     0.100   0.000   0.000   0.100
 C2   C1 #1      C6 #6      C5        1   3   1   1     0      33.641     0.370   0.103   0.177   0.545
 C2   C1 #1      C6 #6      C10       1   3   1   1     0     163.817     0.108   0.103   0.177   0.545
 C2   C1 #1      C6 #6      N4        1   3   1  45     0     -82.516     0.170   0.000   0.000   0.550
 C2   C3 #3      C4 #4      C5        1   2   2   1     0       1.960    -0.389  -0.403  12.000   0.000
 C2   C3 #3      C4 #4      N2        1   2   2  45     0     179.321     0.002   0.000  12.000   0.000
 C2   C3 #3      C8 #8      H7        1   2   1   5     0      41.939    -0.037   0.000  -0.184   0.220
 C2   C3 #3      C8 #8      H8        1   2   1   5     0     -77.941    -0.131   0.000  -0.184   0.220
 C2   C3 #3      C8 #8      H9        1   2   1   5     0     160.872     0.031   0.000  -0.184   0.220
 C3   C2 #2      C1 #1      C6        2   1   3   1     0     -18.502     0.431   0.000   0.000   0.550
 C3   C2 #2      C1 #1      O1        2   1   3   7     0     167.319     0.056  -0.758   0.112   0.563
 C3   C2 #2      C7 #7      H10       2   1   1   5     0      52.570     0.004   0.321  -0.411   0.144
 C3   C2 #2      C7 #7      H11       2   1   1   5     0     -66.943    -0.120   0.321  -0.411   0.144
 C3   C2 #2      C7 #7      H12       2   1   1   5     0     172.555     0.000   0.321  -0.411   0.144
 C3   C2 #2      N1 #11     O2        2   1  45  32     0     -51.933     0.004   0.000   0.000   0.100
 C3   C2 #2      N1 #11     O3        2   1  45  32     0     125.905     0.098   0.000   0.000   0.100
 C3   C4 #4      C5 #5      C6        2   2   1   1     0      12.880    -1.035  -0.494   0.274  -0.630
 C3   C4 #4      C5 #5      C9        2   2   1   1     0     141.382    -0.400  -0.494   0.274  -0.630
 C3   C4 #4      C5 #5      N3        2   2   1  45     0    -101.774    -0.513   0.000   0.000  -0.650
 C3   C4 #4      N2 #12     O4        2   2  45  32     0     115.398     1.805   0.000   2.212   0.000
 C3   C4 #4      N2 #12     O5        2   2  45  32     0     -67.497     1.888   0.000   2.212   0.000
 C4   C3 #3      C2 #2      C7        2   2   1   1     0    -126.192    -0.536  -0.494   0.274  -0.630
 C4   C3 #3      C2 #2      N1        2   2   1  45     0     114.598    -0.637   0.000   0.000  -0.650
 C4   C3 #3      C8 #8      H7        2   2   1   5     0    -136.858    -0.561   0.501  -0.410  -0.535
 C4   C3 #3      C8 #8      H8        2   2   1   5     0     103.262    -0.634   0.501  -0.410  -0.535
 C4   C3 #3      C8 #8      H9        2   2   1   5     0     -17.925     0.024   0.501  -0.410  -0.535
 C4   C5 #5      C6 #6      C10       2   1   1   1     0    -156.592     0.250  -0.295   0.438   0.584
 C4   C5 #5      C6 #6      N4        2   1   1  45     0      84.847     0.110   0.000   0.000   0.300
 C4   C5 #5      C9 #9      H1        2   1   1   5     0     -53.727    -0.008   0.321  -0.411   0.144
 C4   C5 #5      C9 #9      H2        2   1   1   5     0    -174.383     0.000   0.321  -0.411   0.144
 C4   C5 #5      C9 #9      H3        2   1   1   5     0      65.975    -0.114   0.321  -0.411   0.144
 C4   C5 #5      N3 #13     O6        2   1  45  32     0      52.375     0.004   0.000   0.000   0.100
 C4   C5 #5      N3 #13     O7        2   1  45  32     0    -132.605     0.089   0.000   0.000   0.100
 C5   C4 #4      C3 #3      C8        1   2   2   1     0    -179.308     0.002  -0.403  12.000   0.000
 C5   C4 #4      N2 #12     O4        1   2  45  32     0     -66.847     1.860   0.000   2.200   0.000
 C5   C4 #4      N2 #12     O5        1   2  45  32     0     110.258     1.936   0.000   2.200   0.000
 C5   C6 #6      C1 #1      O1        1   1   3   7     0    -152.140     0.222   0.825   0.139   0.325
 C5   C6 #6      C10 #10    H4        1   1   1   5     0      70.891    -0.118   0.639  -0.630   0.264
 C5   C6 #6      C10 #10    H5        1   1   1   5     0     -50.510     0.163   0.639  -0.630   0.264
 C5   C6 #6      C10 #10    H6        1   1   1   5     0    -171.020     0.003   0.639  -0.630   0.264
 C5   C6 #6      N4 #14     O8        1   1  45  32     0     -57.621     0.000   0.000   0.000   0.100
 C5   C6 #6      N4 #14     O9        1   1  45  32     0     119.151     0.100   0.000   0.000   0.100
 C6   C1 #1      C2 #2      C7        1   3   1   1     0     109.247     0.695   0.103   0.177   0.545
 C6   C1 #1      C2 #2      N1        1   3   1  45     0    -135.489     0.464   0.000   0.000   0.550
 C6   C5 #5      C4 #4      N2        1   1   2  45     0    -164.568     0.000   0.000   0.000   0.000
 C6   C5 #5      C9 #9      H1        1   1   1   5     0      74.590    -0.144   0.639  -0.630   0.264
 C6   C5 #5      C9 #9      H2        1   1   1   5     0     -46.066     0.248   0.639  -0.630   0.264
 C6   C5 #5      C9 #9      H3        1   1   1   5     0    -165.708     0.007   0.639  -0.630   0.264
 C6   C5 #5      N3 #13     O6        1   1  45  32     0     -66.511     0.003   0.000   0.000   0.100
 C6   C5 #5      N3 #13     O7        1   1  45  32     0     108.509     0.091   0.000   0.000   0.100
 C7   C2 #2      C1 #1      O1        1   1   3   7     0     -64.932     0.707   0.825   0.139   0.325
 C7   C2 #2      C3 #3      C8        1   1   2   1     0      54.967     0.533   0.419   0.296   0.282
 C7   C2 #2      N1 #11     O2        1   1  45  32     0    -173.823     0.003   0.000   0.000   0.100
 C7   C2 #2      N1 #11     O3        1   1  45  32     0       4.014     0.099   0.000   0.000   0.100
 C8   C3 #3      C2 #2      N1        1   2   1  45     0     -64.243     0.000   0.000   0.000   0.000
 C8   C3 #3      C4 #4      N2        1   2   2  45     0      -1.947     0.014   0.000  12.000   0.000
 C9   C5 #5      C4 #4      N2        1   1   2  45     0     -36.066     0.000   0.000   0.000   0.000
 C9   C5 #5      C6 #6      C10       1   1   1   1     0      74.481     0.743   0.103   0.681   0.332
 C9   C5 #5      C6 #6      N4        1   1   1  45     0     -44.081     0.049   0.000   0.000   0.300
 C9   C5 #5      N3 #13     O6        1   1  45  32     0     173.256     0.003   0.000   0.000   0.100
 C9   C5 #5      N3 #13     O7        1   1  45  32     0     -11.724     0.091   0.000   0.000   0.100
 C10  C6 #6      C1 #1      O1        1   1   3   7     0     -21.964     1.043   0.825   0.139   0.325
 C10  C6 #6      C5 #5      N3        1   1   1  45     0     -42.281     0.060   0.000   0.000   0.300
 C10  C6 #6      N4 #14     O8        1   1  45  32     0     179.394     0.000   0.000   0.000   0.100
 C10  C6 #6      N4 #14     O9        1   1  45  32     0      -3.834     0.099   0.000   0.000   0.100
 N1   C2 #2      C1 #1      O1       45   1   3   7     0      50.332     0.262   0.000   0.400   0.400
 N1   C2 #2      C7 #7      H10      45   1   1   5     0     171.596     0.014   0.000   0.000   0.300
 N1   C2 #2      C7 #7      H11      45   1   1   5     0      52.084     0.013   0.000   0.000   0.300
 N1   C2 #2      C7 #7      H12      45   1   1   5     0     -68.418     0.014   0.000   0.000   0.300
 N2   C4 #4      C5 #5      N3       45   2   1  45     0      80.777     0.000   0.000   0.000   0.000
 N3   C5 #5      C6 #6      N4       45   1   1  45     0    -160.842     0.069   0.000   0.000   0.300
 N3   C5 #5      C9 #9      H1       45   1   1   5     0    -169.449     0.022   0.000   0.000   0.300
 N3   C5 #5      C9 #9      H2       45   1   1   5     0      69.895     0.020   0.000   0.000   0.300
 N3   C5 #5      C9 #9      H3       45   1   1   5     0     -49.748     0.021   0.000   0.000   0.300
 N4   C6 #6      C1 #1      O1       45   1   3   7     0      91.703     0.617   0.000   0.400   0.400
 N4   C6 #6      C10 #10    H4       45   1   1   5     0    -170.719     0.017   0.000   0.000   0.300
 N4   C6 #6      C10 #10    H5       45   1   1   5     0      67.880     0.013   0.000   0.000   0.300
 N4   C6 #6      C10 #10    H6       45   1   1   5     0     -52.630     0.011   0.000   0.000   0.300

   TOTAL TORSION STRAIN ENERGY =     9.2969


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

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
   -90.775    53.568   123.561   -69.993  -150.881     6.538

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 C4 #4      C1 #1       2.879    2.254    3.556   -1.302    2.521  4.095  0.067 
 C5 #5      C2 #2       3.096    0.538    1.184   -0.646   13.165  3.938  0.068 
 C6 #6      C3 #3       2.992    1.356    2.337   -0.981   -6.815  4.075  0.067 
 C7 #7      C4 #4       3.646   -0.009    0.266   -0.275    0.000  4.075  0.067 
 C7 #7      C5 #5       4.269   -0.056    0.024   -0.080    0.000  3.938  0.068 
 C7 #7      C6 #6       3.640   -0.044    0.182   -0.226    0.000  3.938  0.068 
 C8 #8      C1 #1       3.962   -0.068    0.068   -0.135    3.844  3.961  0.068 
 C8 #8      C5 #5       3.994   -0.067    0.056   -0.123    3.220  3.938  0.068 
 C8 #8      C6 #6       4.505   -0.044    0.012   -0.056    3.034  3.938  0.068 
 C8 #8      C7 #7       3.057    0.651    1.351   -0.700    0.000  3.938  0.068 
 C9 #9      C1 #1       3.959   -0.068    0.068   -0.136    0.000  3.961  0.068 
 C9 #9      C2 #2       4.466   -0.046    0.013   -0.059    0.000  3.938  0.068 
 C9 #9      C3 #3       3.801   -0.050    0.160   -0.210    0.000  4.075  0.067 
 C10 #10    C2 #2       3.960   -0.068    0.063   -0.131    0.000  3.938  0.068 
 C10 #10    C3 #3       4.441   -0.054    0.022   -0.076    0.000  4.075  0.067 
 C10 #10    C4 #4       3.913   -0.062    0.111   -0.173    0.000  4.075  0.067 
 C10 #10    C9 #9       3.286    0.173    0.612   -0.439    0.000  3.938  0.068 
 N1 #11     C4 #4       3.504    0.102    0.496   -0.394    3.710  4.115  0.069 
 N1 #11     C5 #5       4.109   -0.067    0.047   -0.114   24.165  3.984  0.070 
 N1 #11     C6 #6       3.750   -0.057    0.150   -0.207   15.787  3.984  0.070 
 N1 #11     C8 #8       3.060    0.785    1.558   -0.772    8.852  3.984  0.070 
 N2 #12     C1 #1       4.329   -0.059    0.026   -0.084   28.388  4.006  0.070 
 N2 #12     C2 #2       3.834   -0.066    0.114   -0.179   23.542  3.984  0.070 
 N2 #12     C6 #6       3.843   -0.066    0.110   -0.177   16.100  3.984  0.070 
 N2 #12     C8 #8       2.882    1.705    2.839   -1.133    9.810  3.984  0.070 
 N2 #12     C9 #9       2.848    1.953    3.173   -1.221    0.000  3.984  0.070 
 N3 #13     C1 #1       3.284    0.265    0.774   -0.509   26.769  4.006  0.070 
 N3 #13     C2 #2       3.851   -0.067    0.108   -0.174   29.918  3.984  0.070 
 N3 #13     C3 #3       3.415    0.200    0.665   -0.465  -15.888  4.115  0.069 
 N3 #13     C10 #10     2.821    2.179    3.479   -1.299    0.000  3.984  0.070 
 N3 #13     N1 #11      4.355   -0.060    0.026   -0.087   48.224  4.028  0.072 
 N3 #13     N2 #12      3.102    0.783    1.569   -0.785   52.812  4.028  0.072 
 N4 #14     C2 #2       3.249    0.293    0.818   -0.525   26.533  3.984  0.070 
 N4 #14     C3 #3       3.553    0.061    0.421   -0.360  -20.372  4.115  0.069 
 N4 #14     C4 #4       3.223    0.583    1.259   -0.676    4.029  4.115  0.069 
 N4 #14     C7 #7       3.604   -0.024    0.244   -0.268    0.000  3.984  0.070 
 N4 #14     C9 #9       2.821    2.180    3.479   -1.299    0.000  3.984  0.070 
 N4 #14     N1 #11      4.629   -0.046    0.012   -0.058   45.396  4.028  0.072 
 N4 #14     N2 #12      4.341   -0.061    0.027   -0.088   50.542  4.028  0.072 
 N4 #14     N3 #13      3.783   -0.058    0.160   -0.218   41.567  4.028  0.072 
 O1 #15     C3 #3       3.722   -0.054    0.116   -0.169   10.401  3.916  0.061 
 O1 #15     C4 #4       4.100   -0.056    0.034   -0.090   -3.019  3.916  0.061 
 O1 #15     C5 #5       3.710   -0.067    0.075   -0.142  -14.286  3.747  0.067 
 O1 #15     C7 #7       3.027    0.333    0.865   -0.532    0.000  3.747  0.067 
 O1 #15     C10 #10     2.724    1.530    2.577   -1.046    0.000  3.747  0.067 
 O1 #15     N1 #11      2.774    1.491    2.527   -1.036  -40.202  3.805  0.067 
 O1 #15     N3 #13      4.135   -0.055    0.023   -0.078  -36.172  3.805  0.067 
 O1 #15     N4 #14      3.108    0.273    0.773   -0.500  -35.959  3.805  0.067 
 O2 #16     C1 #1       2.894    0.937    1.765   -0.828  -19.705  3.823  0.068 
 O2 #16     C3 #3       2.831    1.775    2.892   -1.117   12.424  3.955  0.064 
 O2 #16     C4 #4       3.505    0.006    0.288   -0.283   -3.215  3.955  0.064 
 O2 #16     C5 #5       4.014   -0.062    0.033   -0.096  -16.080  3.795  0.069 
 O2 #16     C6 #6       3.931   -0.066    0.044   -0.110  -13.066  3.795  0.069 
 O2 #16     C7 #7       3.644   -0.065    0.115   -0.180    0.000  3.795  0.069 
 O2 #16     C8 #8       3.437   -0.025    0.238   -0.263   -6.844  3.795  0.069 
 O2 #16     N3 #13      3.821   -0.070    0.077   -0.147  -35.673  3.850  0.070 
 O2 #16     O1 #15      3.276   -0.046    0.214   -0.260   29.590  3.559  0.076 
 O3 #17     C1 #1       3.304    0.059    0.412   -0.353  -17.301  3.823  0.068 
 O3 #17     C3 #3       3.465    0.026    0.330   -0.304   10.182  3.955  0.064 
 O3 #17     C7 #7       2.650    2.503    3.905   -1.402    0.000  3.795  0.069 
 O3 #17     C8 #8       3.680   -0.067    0.102   -0.169   -6.398  3.795  0.069 
 O3 #17     O1 #15      3.330   -0.059    0.175   -0.234   29.120  3.559  0.076 
 O4 #18     C3 #3       3.271    0.201    0.643   -0.442   10.778  3.955  0.064 
 O4 #18     C5 #5       2.957    0.627    1.322   -0.696  -16.296  3.795  0.069 
 O4 #18     C8 #8       3.692   -0.067    0.098   -0.165   -6.377  3.795  0.069 
 O4 #18     C9 #9       3.257    0.078    0.451   -0.373    0.000  3.795  0.069 
 O4 #18     N3 #13      2.959    0.780    1.551   -0.771  -45.899  3.850  0.070 
 O5 #19     C2 #2       4.372   -0.044    0.011   -0.054  -17.158  3.795  0.069 
 O5 #19     C3 #3       2.929    1.181    2.081   -0.899   12.017  3.955  0.064 
 O5 #19     C5 #5       3.323    0.029    0.357   -0.328  -14.530  3.795  0.069 
 O5 #19     C8 #8       3.046    0.387    0.962   -0.575   -7.707  3.795  0.069 
 O5 #19     C9 #9       3.334    0.022    0.343   -0.321    0.000  3.795  0.069 
 O5 #19     N3 #13      4.221   -0.055    0.021   -0.077  -32.336  3.850  0.070 
 O6 #20     C1 #1       3.134    0.256    0.752   -0.496  -24.293  3.823  0.068 
 O6 #20     C2 #2       3.543   -0.052    0.164   -0.216  -21.116  3.795  0.069 
 O6 #20     C3 #3       3.313    0.150    0.557   -0.407   14.192  3.955  0.064 
 O6 #20     C4 #4       2.755    2.395    3.722   -1.327   -3.056  3.955  0.064 
 O6 #20     C6 #6       2.912    0.786    1.553   -0.768  -13.168  3.795  0.069 
 O6 #20     C9 #9       3.637   -0.064    0.118   -0.182    0.000  3.795  0.069 
 O6 #20     C10 #10     3.247    0.087    0.469   -0.381    0.000  3.795  0.069 
 O6 #20     N1 #11      3.606   -0.055    0.160   -0.215  -37.776  3.850  0.070 
 O6 #20     N2 #12      3.564   -0.047    0.184   -0.232  -39.922  3.850  0.070 
 O6 #20     N4 #14      4.380   -0.047    0.013   -0.060  -31.176  3.850  0.070 
 O6 #20     O1 #15      3.830   -0.064    0.029   -0.094   25.367  3.559  0.076 
 O6 #20     O2 #16      2.832    0.653    1.403   -0.750   31.158  3.620  0.076 
 O6 #20     O4 #18      3.367   -0.055    0.190   -0.245   26.279  3.620  0.076 
 O7 #21     C1 #1       4.365   -0.045    0.012   -0.057  -17.522  3.823  0.068 
 O7 #21     C4 #4       3.446    0.037    0.353   -0.316   -2.452  3.955  0.064 
 O7 #21     C6 #6       3.315    0.034    0.367   -0.333  -11.591  3.795  0.069 
 O7 #21     C9 #9       2.633    2.680    4.140   -1.460    0.000  3.795  0.069 
 O7 #21     C10 #10     3.241    0.093    0.478   -0.385    0.000  3.795  0.069 
 O7 #21     N2 #12      3.785   -0.070    0.087   -0.157  -37.625  3.850  0.070 
 O7 #21     N4 #14      4.464   -0.043    0.010   -0.053  -30.596  3.850  0.070 
 O7 #21     O4 #18      3.394   -0.060    0.172   -0.232   26.071  3.620  0.076 
 O8 #22     C1 #1       2.811    1.369    2.368   -0.999  -20.281  3.823  0.068 
 O8 #22     C2 #2       3.051    0.376    0.945   -0.569  -24.468  3.795  0.069 
 O8 #22     C3 #3       3.126    0.468    1.060   -0.592   15.026  3.955  0.064 
 O8 #22     C4 #4       3.010    0.824    1.579   -0.755   -3.736  3.955  0.064 
 O8 #22     C5 #5       2.845    1.083    1.975   -0.892  -16.930  3.795  0.069 
 O8 #22     C7 #7       3.072    0.332    0.877   -0.545    0.000  3.795  0.069 
 O8 #22     C8 #8       4.235   -0.051    0.017   -0.067   -5.569  3.795  0.069 
 O8 #22     C9 #9       3.136    0.219    0.696   -0.476    0.000  3.795  0.069 
 O8 #22     C10 #10     3.626   -0.063    0.123   -0.186    0.000  3.795  0.069 
 O8 #22     N2 #12      3.979   -0.067    0.046   -0.113  -35.813  3.850  0.070 
 O8 #22     N3 #13      4.332   -0.049    0.015   -0.065  -31.517  3.850  0.070 
 O8 #22     O1 #15      3.685   -0.072    0.048   -0.121   26.349  3.559  0.076 
 O8 #22     O5 #19      3.993   -0.059    0.021   -0.080   22.209  3.620  0.076 
 O9 #23     C1 #1       3.328    0.041    0.377   -0.337  -17.174  3.823  0.068 
 O9 #23     C2 #2       4.383   -0.043    0.010   -0.054  -17.117  3.795  0.069 
 O9 #23     C4 #4       4.377   -0.049    0.017   -0.066   -2.582  3.955  0.064 
 O9 #23     C5 #5       3.410   -0.015    0.262   -0.277  -14.166  3.795  0.069 
 O9 #23     C9 #9       3.387   -0.006    0.284   -0.290    0.000  3.795  0.069 
 O9 #23     C10 #10     2.622    2.808    4.309   -1.502    0.000  3.795  0.069 
 O9 #23     O1 #15      3.708   -0.071    0.045   -0.116   26.190  3.559  0.076 
 H1 #24     C3 #3       3.874   -0.024    0.019   -0.043    0.000  3.793  0.025 
 H1 #24     C4 #4       2.812    0.445    0.786   -0.341    0.000  3.793  0.025 
 H1 #24     C6 #6       2.986    0.082    0.271   -0.189    0.000  3.599  0.028 
 H1 #24     C10 #10     3.896   -0.023    0.010   -0.033    0.000  3.599  0.028 
 H1 #24     N2 #12      2.986    0.120    0.330   -0.211    0.000  3.667  0.028 
 H1 #24     N3 #13      3.468   -0.024    0.056   -0.080    0.000  3.667  0.028 
 H1 #24     N4 #14      2.657    0.664    1.109   -0.445    0.000  3.667  0.028 
 H1 #24     O4 #18      3.689   -0.027    0.011   -0.038    0.000  3.368  0.034 
 H1 #24     O5 #19      3.057   -0.014    0.116   -0.130    0.000  3.368  0.034 
 H1 #24     O8 #22      2.625    0.312    0.659   -0.347    0.000  3.368  0.034 
 H1 #24     O9 #23      3.206   -0.031    0.064   -0.095    0.000  3.368  0.034 
 H2 #25     C4 #4       3.522   -0.017    0.063   -0.080    0.000  3.793  0.025 
 H2 #25     C6 #6       2.766    0.313    0.622   -0.309    0.000  3.599  0.028 
 H2 #25     C10 #10     2.932    0.120    0.332   -0.213    0.000  3.599  0.028 
 H2 #25     N2 #12      3.921   -0.024    0.012   -0.036    0.000  3.667  0.028 
 H2 #25     N3 #13      2.837    0.281    0.574   -0.293    0.000  3.667  0.028 
 H2 #25     N4 #14      2.927    0.171    0.411   -0.239    0.000  3.667  0.028 
 H2 #25     O7 #21      2.651    0.268    0.593   -0.326    0.000  3.368  0.034 
 H2 #25     O8 #22      3.569   -0.031    0.016   -0.047    0.000  3.368  0.034 
 H2 #25     O9 #23      3.100   -0.021    0.097   -0.118    0.000  3.368  0.034 
 H3 #26     C4 #4       2.915    0.274    0.545   -0.271    0.000  3.793  0.025 
 H3 #26     C6 #6       3.548   -0.028    0.034   -0.062    0.000  3.599  0.028 
 H3 #26     N2 #12      2.668    0.633    1.067   -0.434    0.000  3.667  0.028 
 H3 #26     N3 #13      2.686    0.581    0.996   -0.415    0.000  3.667  0.028 
 H3 #26     N4 #14      3.904   -0.024    0.012   -0.037    0.000  3.667  0.028 
 H3 #26     O4 #18      2.737    0.154    0.419   -0.265    0.000  3.368  0.034 
 H3 #26     O5 #19      3.170   -0.028    0.074   -0.102    0.000  3.368  0.034 
 H3 #26     O7 #21      2.530    0.525    0.964   -0.439    0.000  3.368  0.034 
 H4 #27     C1 #1       2.779    0.328    0.639   -0.312    0.000  3.633  0.027 
 H4 #27     C5 #5       2.977    0.088    0.281   -0.193    0.000  3.599  0.028 
 H4 #27     C9 #9       3.866   -0.024    0.011   -0.035    0.000  3.599  0.028 
 H4 #27     N3 #13      2.615    0.800    1.293   -0.493    0.000  3.667  0.028 
 H4 #27     N4 #14      3.451   -0.023    0.060   -0.082    0.000  3.667  0.028 
 H4 #27     O1 #15      2.826    0.035    0.226   -0.191    0.000  3.280  0.036 
 H4 #27     O6 #20      2.723    0.169    0.443   -0.274    0.000  3.368  0.034 
 H4 #27     O7 #21      3.009   -0.004    0.140   -0.144    0.000  3.368  0.034 
 H5 #28     C1 #1       3.493   -0.026    0.045   -0.071    0.000  3.633  0.027 
 H5 #28     C5 #5       2.832    0.219    0.485   -0.266    0.000  3.599  0.028 
 H5 #28     C9 #9       2.968    0.093    0.290   -0.196    0.000  3.599  0.028 
 H5 #28     N3 #13      2.990    0.117    0.326   -0.209    0.000  3.667  0.028 
 H5 #28     N4 #14      2.811    0.320    0.630   -0.310    0.000  3.667  0.028 
 H5 #28     O7 #21      3.006   -0.003    0.142   -0.145    0.000  3.368  0.034 
 H5 #28     O9 #23      2.665    0.246    0.561   -0.315    0.000  3.368  0.034 
 H5 #28     H2 #25      2.286    0.235    0.470   -0.235    0.000  2.970  0.022 
 H6 #29     C1 #1       2.773    0.338    0.654   -0.316    0.000  3.633  0.027 
 H6 #29     C5 #5       3.566   -0.028    0.032   -0.060    0.000  3.599  0.028 
 H6 #29     N3 #13      3.891   -0.025    0.013   -0.038    0.000  3.667  0.028 
 H6 #29     N4 #14      2.687    0.580    0.994   -0.414    0.000  3.667  0.028 
 H6 #29     O1 #15      2.546    0.349    0.723   -0.374    0.000  3.280  0.036 
 H6 #29     O9 #23      2.500    0.612    1.086   -0.474    0.000  3.368  0.034 
 H7 #30     C2 #2       2.733    0.370    0.704   -0.334    0.000  3.599  0.028 
 H7 #30     C4 #4       3.339    0.007    0.119   -0.113    0.000  3.793  0.025 
 H7 #30     C7 #7       3.166    0.008    0.137   -0.129    0.000  3.599  0.028 
 H7 #30     N1 #11      2.646    0.697    1.154   -0.457    0.000  3.667  0.028 
 H7 #30     N2 #12      3.795   -0.026    0.018   -0.044    0.000  3.667  0.028 
 H7 #30     O2 #16      3.025   -0.008    0.131   -0.139    0.000  3.368  0.034 
 H7 #30     O3 #17      3.023   -0.007    0.133   -0.140    0.000  3.368  0.034 
 H8 #31     C2 #2       2.979    0.086    0.278   -0.192    0.000  3.599  0.028 
 H8 #31     C4 #4       3.146    0.072    0.238   -0.166    0.000  3.793  0.025 
 H8 #31     C7 #7       2.911    0.137    0.359   -0.223    0.000  3.599  0.028 
 H8 #31     N1 #11      3.698   -0.028    0.025   -0.052    0.000  3.667  0.028 
 H8 #31     N2 #12      3.426   -0.021    0.065   -0.086    0.000  3.667  0.028 
 H8 #31     O5 #19      3.210   -0.031    0.063   -0.094    0.000  3.368  0.034 
 H9 #32     C2 #2       3.518   -0.028    0.037   -0.065    0.000  3.599  0.028 
 H9 #32     C4 #4       2.740    0.609    1.011   -0.402    0.000  3.793  0.025 
 H9 #32     N1 #11      3.901   -0.025    0.012   -0.037    0.000  3.667  0.028 
 H9 #32     N2 #12      2.518    1.201    1.828   -0.627    0.000  3.667  0.028 
 H9 #32     O4 #18      3.128   -0.024    0.087   -0.112    0.000  3.368  0.034 
 H9 #32     O5 #19      2.630    0.303    0.646   -0.343    0.000  3.368  0.034 
 H10 #33    C1 #1       2.933    0.139    0.359   -0.220    0.000  3.633  0.027 
 H10 #33    C3 #3       2.787    0.497    0.858   -0.361    0.000  3.793  0.025 
 H10 #33    C4 #4       3.645   -0.023    0.041   -0.064    0.000  3.793  0.025 
 H10 #33    C6 #6       3.646   -0.028    0.024   -0.052    0.000  3.599  0.028 
 H10 #33    C8 #8       3.297   -0.015    0.084   -0.099    0.000  3.599  0.028 
 H10 #33    N1 #11      3.477   -0.024    0.054   -0.079    0.000  3.667  0.028 
 H10 #33    N4 #14      3.187    0.018    0.157   -0.138    0.000  3.667  0.028 
 H10 #33    O1 #15      3.571   -0.029    0.012   -0.041    0.000  3.280  0.036 
 H10 #33    O8 #22      2.371    1.143    1.808   -0.664    0.000  3.368  0.034 
 H10 #33    H8 #31      2.888   -0.021    0.031   -0.052    0.000  2.970  0.022 
 H11 #34    C1 #1       3.484   -0.025    0.047   -0.072    0.000  3.633  0.027 
 H11 #34    C3 #3       2.896    0.300    0.582   -0.282    0.000  3.793  0.025 
 H11 #34    C8 #8       2.822    0.231    0.503   -0.272    0.000  3.599  0.028 
 H11 #34    N1 #11      2.705    0.534    0.931   -0.397    0.000  3.667  0.028 
 H11 #34    O3 #17      2.524    0.543    0.990   -0.447    0.000  3.368  0.034 
 H11 #34    H7 #30      2.695   -0.009    0.072   -0.081    0.000  2.970  0.022 
 H11 #34    H8 #31      2.527    0.033    0.156   -0.123    0.000  2.970  0.022 
 H12 #35    C1 #1       2.669    0.557    0.960   -0.404    0.000  3.633  0.027 
 H12 #35    C3 #3       3.513   -0.017    0.064   -0.081    0.000  3.793  0.025 
 H12 #35    N1 #11      2.830    0.292    0.589   -0.298    0.000  3.667  0.028 
 H12 #35    N4 #14      3.845   -0.026    0.015   -0.041    0.000  3.667  0.028 
 H12 #35    O1 #15      2.697    0.128    0.386   -0.258    0.000  3.280  0.036 
 H12 #35    O3 #17      2.694    0.205    0.499   -0.294    0.000  3.368  0.034 
 H12 #35    O8 #22      3.538   -0.032    0.018   -0.050    0.000  3.368  0.034 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


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

 New Subject Molecule:
                                                                       9832115521

 
 
 New Structure Name/Conformational Index: DAWXII

 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>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 C1 #1        30    C2 #2        30    C3 #3        20    C4 #4        20
 N5 #5        40    C6 #6         1    N7 #7        67    N8 #8         9
 C9 #9         1    O10 #10      32    F11 #11      11    F12 #12      11
 F13 #13      11    F14 #14      11    H5 #15       28    H61 #16       5
 H62 #17       5    H63 #18       5    H91 #19       5    H92 #20       5
 H93 #21       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 C1 #1       CE4R   C2 #2       CE4R   C3 #3       CR4R   C4 #4       CR4R
 N5 #5       NC=C   C6 #6       CR     N7 #7       N2OX   N8 #8       N=N 
 C9 #9       CR     O10 #10     OXN    F11 #11     F      F12 #12     F   
 F13 #13     F      F14 #14     F      H5 #15      HNCC   H61 #16     HC  
 H62 #17     HC     H63 #18     HC     H91 #19     HC     H92 #20     HC  
 H93 #21     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 C1 #1     -0.040    C2 #2     -0.205    C3 #3      0.734    C4 #4      0.734
 N5 #5     -0.867    C6 #6      0.369    N7 #7      0.907    N8 #8     -0.453
 C9 #9      0.246    O10 #10   -0.633    F11 #11   -0.298    F12 #12   -0.298
 F13 #13   -0.298    F14 #14   -0.298    H5 #15     0.400    H61 #16    0.000
 H62 #17    0.000    H63 #18    0.000    H91 #19    0.000    H92 #20    0.000
 H93 #21    0.000
 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    N8 #8      0.000
 C9 #9      0.000    O10 #10    0.000    F11 #11    0.000    F12 #12    0.000
 F13 #13    0.000    F14 #14    0.000    H5 #15     0.000    H61 #16    0.000
 H62 #17    0.000    H63 #18    0.000    H91 #19    0.000    H92 #20    0.000
 H93 #21    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     42.33212
 
 Bond Stretching          1.80541
 Angle Bending            5.84501
 Out-of-Plane Bending    -0.05377
 Stretch-Bend            -1.02965
 Bond Torsion
     Rotatable Bonds      0.60533
     Ring Bonds           1.60466
     Total Torsion        2.20999
 Nonbonded
     vdW Repulsion       22.69783
     vdW Attraction     -14.54070
     Net vdW              8.15713
 Electrostatic           25.39800
 
     RMS gradient =  1.60E-02 Kcal/A
 OPTIMOL>  # anal
 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     0      1.354    1.343    0.011     0.089     9.579
 C1 #1      C4 #4         30   20     0      1.565    1.507    0.058     0.851     3.977
 C1 #1      N5 #5         30   40     0      1.316    1.298    0.018     0.188     8.447
 C2 #2      C3 #3         30   20     0      1.502    1.507   -0.005     0.006     3.977
 C2 #2      N7 #7         30   67     1      1.409    1.404    0.005     0.010     5.274
 C3 #3      C4 #4         20   20     0      1.561    1.526    0.035     0.308     3.663
 C3 #3      F11 #11       20   11     0      1.360    1.348    0.012     0.061     6.339
 C3 #3      F12 #12       20   11     0      1.360    1.348    0.012     0.061     6.339
 C4 #4      F13 #13       20   11     0      1.360    1.348    0.012     0.067     6.339
 C4 #4      F14 #14       20   11     0      1.360    1.348    0.012     0.062     6.339
 N5 #5      C6 #6         40    1     0      1.450    1.446    0.004     0.005     4.922
 N5 #5      H5 #15        40   28     0      1.025    1.018    0.007     0.022     6.576
 C6 #6      H61 #16        1    5     0      1.095    1.093    0.002     0.001     4.766
 C6 #6      H62 #17        1    5     0      1.095    1.093    0.002     0.001     4.766
 C6 #6      H63 #18        1    5     0      1.094    1.093    0.001     0.001     4.766
 N7 #7      N8 #8         67    9     0      1.267    1.258    0.009     0.037     6.752
 N7 #7      O10 #10       67   32     0      1.275    1.269    0.006     0.018     7.926
 N8 #8      C9 #9          9    1     0      1.464    1.458    0.006     0.013     4.763
 C9 #9      H91 #19        1    5     0      1.096    1.093    0.003     0.002     4.766
 C9 #9      H92 #20        1    5     0      1.095    1.093    0.002     0.001     4.766
 C9 #9      H93 #21        1    5     0      1.096    1.093    0.003     0.002     4.766

      TOTAL BOND STRAIN ENERGY =     1.8054


 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      C4    30   30   20    4      91.753     95.513     -3.760      0.355      1.117
 C2   C1 #1      N5    30   30   40    0     137.552    145.470     -7.918      1.024      0.706
 C4   C1 #1      N5    20   30   40    0     130.690    134.526     -3.836      0.255      0.769
 C1   C2 #2      C3    30   30   20    4      95.972     95.513      0.459      0.005      1.117
 C1   C2 #2      N7    30   30   67    1     129.892    125.792      4.100      0.325      0.907
 C3   C2 #2      N7    20   30   67    1     134.121    138.631     -4.510      0.324      0.704
 C2   C3 #3      C4    30   20   20    4      86.548     85.303      1.245      0.047      1.399
 C2   C3 #3      F11   30   20   11    0     117.322    120.309     -2.987      0.199      0.997
 C2   C3 #3      F12   30   20   11    0     117.342    120.309     -2.967      0.196      0.997
 C4   C3 #3      F11   20   20   11    0     115.161    116.673     -1.512      0.053      1.051
 C4   C3 #3      F12   20   20   11    0     115.236    116.673     -1.437      0.048      1.051
 F11  C3 #3      F12   11   20   11    0     105.083    108.020     -2.937      0.290      1.504
 C1   C4 #4      C3    30   20   20    4      85.644     85.303      0.341      0.004      1.399
 C1   C4 #4      F13   30   20   11    0     116.840    120.309     -3.469      0.269      0.997
 C1   C4 #4      F14   30   20   11    0     117.116    120.309     -3.193      0.228      0.997
 C3   C4 #4      F13   20   20   11    0     115.763    116.673     -0.910      0.019      1.051
 C3   C4 #4      F14   20   20   11    0     115.735    116.673     -0.938      0.020      1.051
 F13  C4 #4      F14   11   20   11    0     105.461    108.020     -2.559      0.220      1.504
 C1   N5 #5      C6    30   40    1    0     123.652    118.604      5.048      0.552      1.024
 C1   N5 #5      H5    30   40   28    0     120.139    119.230      0.909      0.012      0.656
 C6   N5 #5      H5     1   40   28    0     114.478    112.374      2.104      0.066      0.689
 N5   C6 #6      H61   40    1    5    0     110.575    109.870      0.705      0.008      0.719
 N5   C6 #6      H62   40    1    5    0     111.156    109.870      1.286      0.026      0.719
 N5   C6 #6      H63   40    1    5    0     109.717    109.870     -0.153      0.000      0.719
 H61  C6 #6      H62    5    1    5    0     109.079    108.836      0.243      0.001      0.516
 H61  C6 #6      H63    5    1    5    0     108.267    108.836     -0.569      0.004      0.516
 H62  C6 #6      H63    5    1    5    0     107.962    108.836     -0.874      0.009      0.516
 C2   N7 #7      N8    30   67    9    1     117.260    118.899     -1.639      0.068      1.142
 C2   N7 #7      O10   30   67   32    1     115.783    114.854      0.929      0.026      1.370
 N8   N7 #7      O10    9   67   32    0     126.955    125.531      1.424      0.058      1.325
 N7   N8 #8      C9    67    9    1    0     112.140    106.413      5.727      0.960      1.391
 N8   C9 #9      H91    9    1    5    0     111.613    109.894      1.719      0.047      0.733
 N8   C9 #9      H92    9    1    5    0     108.719    109.894     -1.175      0.022      0.733
 N8   C9 #9      H93    9    1    5    0     111.602    109.894      1.708      0.046      0.733
 H91  C9 #9      H92    5    1    5    0     107.411    108.836     -1.425      0.023      0.516
 H91  C9 #9      H93    5    1    5    0     109.892    108.836      1.056      0.013      0.516
 H92  C9 #9      H93    5    1    5    0     107.416    108.836     -1.420      0.023      0.516

     TOTAL ANGLE STRAIN ENERGY =     5.8450


 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      C4    30   30   20    4      91.753     -3.760      0.011     -0.077      0.705
 C4   C1 #1      C2    20   30   30    4      91.753     -3.760      0.058     -0.225      0.413
 C2   C1 #1      N5    30   30   40    0     137.552     -7.918      0.011     -0.069      0.300
 N5   C1 #1      C2    40   30   30    0     137.552     -7.918      0.018     -0.107      0.300
 C4   C1 #1      N5    20   30   40    0     130.690     -3.836      0.058     -0.167      0.300
 N5   C1 #1      C4    40   30   20    0     130.690     -3.836      0.018     -0.052      0.300
 C1   C2 #2      C3    30   30   20    4      95.972      0.459      0.011      0.009      0.705
 C3   C2 #2      C1    20   30   30    4      95.972      0.459     -0.005     -0.002      0.413
 C1   C2 #2      N7    30   30   67    2     129.892      4.100      0.011      0.036      0.300
 N7   C2 #2      C1    67   30   30    2     129.892      4.100      0.005      0.016      0.300
 C3   C2 #2      N7    20   30   67    2     134.121     -4.510     -0.005      0.016      0.300
 N7   C2 #2      C3    67   30   20    2     134.121     -4.510      0.005     -0.017      0.300
 C2   C3 #3      C4    30   20   20    4      86.548      1.245     -0.005     -0.008      0.529
 C4   C3 #3      C2    20   20   30    4      86.548      1.245      0.035      0.038      0.340
 C2   C3 #3      F11   30   20   11    0     117.322     -2.987     -0.005      0.010      0.300
 F11  C3 #3      C2    11   20   30    0     117.322     -2.987      0.012     -0.026      0.300
 C2   C3 #3      F12   30   20   11    0     117.342     -2.967     -0.005      0.010      0.300
 F12  C3 #3      C2    11   20   30    0     117.342     -2.967      0.012     -0.026      0.300
 C4   C3 #3      F11   20   20   11    0     115.161     -1.512      0.035     -0.040      0.300
 F11  C3 #3      C4    11   20   20    0     115.161     -1.512      0.012     -0.013      0.300
 C4   C3 #3      F12   20   20   11    0     115.236     -1.437      0.035     -0.038      0.300
 F12  C3 #3      C4    11   20   20    0     115.236     -1.437      0.012     -0.013      0.300
 F11  C3 #3      F12   11   20   11    0     105.083     -2.937      0.012     -0.026      0.300
 F12  C3 #3      F11   11   20   11    0     105.083     -2.937      0.012     -0.026      0.300
 C1   C4 #4      C3    30   20   20    4      85.644      0.341      0.058      0.026      0.529
 C3   C4 #4      C1    20   20   30    4      85.644      0.341      0.035      0.010      0.340
 C1   C4 #4      F13   30   20   11    0     116.840     -3.469      0.058     -0.151      0.300
 F13  C4 #4      C1    11   20   30    0     116.840     -3.469      0.012     -0.032      0.300
 C1   C4 #4      F14   30   20   11    0     117.116     -3.193      0.058     -0.139      0.300
 F14  C4 #4      C1    11   20   30    0     117.116     -3.193      0.012     -0.028      0.300
 C3   C4 #4      F13   20   20   11    0     115.763     -0.910      0.035     -0.024      0.300
 F13  C4 #4      C3    11   20   20    0     115.763     -0.910      0.012     -0.008      0.300
 C3   C4 #4      F14   20   20   11    0     115.735     -0.938      0.035     -0.025      0.300
 F14  C4 #4      C3    11   20   20    0     115.735     -0.938      0.012     -0.008      0.300
 F13  C4 #4      F14   11   20   11    0     105.461     -2.559      0.012     -0.024      0.300
 F14  C4 #4      F13   11   20   11    0     105.461     -2.559      0.012     -0.023      0.300
 C1   N5 #5      C6    30   40    1    0     123.652      5.048      0.018      0.068      0.300
 C6   N5 #5      C1     1   40   30    0     123.652      5.048      0.004      0.014      0.300
 C1   N5 #5      H5    30   40   28    0     120.139      0.909      0.018      0.012      0.300
 H5   N5 #5      C1    28   40   30    0     120.139      0.909      0.007      0.002      0.100
 C6   N5 #5      H5     1   40   28    0     114.478      2.104      0.004      0.005      0.238
 H5   N5 #5      C6    28   40    1    0     114.478      2.104      0.007      0.003      0.091
 N5   C6 #6      H61   40    1    5    0     110.575      0.705      0.004      0.002      0.335
 H61  C6 #6      N5     5    1   40    0     110.575      0.705      0.002      0.000      0.023
 N5   C6 #6      H62   40    1    5    0     111.156      1.286      0.004      0.004      0.335
 H62  C6 #6      N5     5    1   40    0     111.156      1.286      0.002      0.000      0.023
 N5   C6 #6      H63   40    1    5    0     109.717     -0.153      0.004      0.000      0.335
 H63  C6 #6      N5     5    1   40    0     109.717     -0.153      0.001      0.000      0.023
 H61  C6 #6      H62    5    1    5    0     109.079      0.243      0.002      0.000      0.115
 H62  C6 #6      H61    5    1    5    0     109.079      0.243      0.002      0.000      0.115
 H61  C6 #6      H63    5    1    5    0     108.267     -0.569      0.002      0.000      0.115
 H63  C6 #6      H61    5    1    5    0     108.267     -0.569      0.001      0.000      0.115
 H62  C6 #6      H63    5    1    5    0     107.962     -0.874      0.002      0.000      0.115
 H63  C6 #6      H62    5    1    5    0     107.962     -0.874      0.001      0.000      0.115
 C2   N7 #7      N8    30   67    9    2     117.260     -1.639      0.005     -0.006      0.300
 N8   N7 #7      C2     9   67   30    2     117.260     -1.639      0.009     -0.011      0.300
 C2   N7 #7      O10   30   67   32    1     115.783      0.929      0.005      0.004      0.300
 O10  N7 #7      C2    32   67   30    1     115.783      0.929      0.006      0.004      0.300
 N8   N7 #7      O10    9   67   32    0     126.955      1.424      0.009      0.009      0.300
 O10  N7 #7      N8    32   67    9    0     126.955      1.424      0.006      0.006      0.300
 N7   N8 #8      C9    67    9    1    0     112.140      5.727      0.009      0.038      0.300
 C9   N8 #8      N7     1    9   67    0     112.140      5.727      0.006      0.027      0.300
 N8   C9 #9      H91    9    1    5    0     111.613      1.719      0.006      0.011      0.418
 H91  C9 #9      N8     5    1    9    0     111.613      1.719      0.003      0.000      0.040
 N8   C9 #9      H92    9    1    5    0     108.719     -1.175      0.006     -0.008      0.418
 H92  C9 #9      N8     5    1    9    0     108.719     -1.175      0.002      0.000      0.040
 N8   C9 #9      H93    9    1    5    0     111.602      1.708      0.006      0.011      0.418
 H93  C9 #9      N8     5    1    9    0     111.602      1.708      0.003      0.000      0.040
 H91  C9 #9      H92    5    1    5    0     107.411     -1.425      0.003     -0.001      0.115
 H92  C9 #9      H91    5    1    5    0     107.411     -1.425      0.002     -0.001      0.115
 H91  C9 #9      H93    5    1    5    0     109.892      1.056      0.003      0.001      0.115
 H93  C9 #9      H91    5    1    5    0     109.892      1.056      0.003      0.001      0.115
 H92  C9 #9      H93    5    1    5    0     107.416     -1.420      0.002     -0.001      0.115
 H93  C9 #9      H92    5    1    5    0     107.416     -1.420      0.003     -0.001      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =    -1.0297


 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   C4   N5 #5         30 30 20 40        -0.549       0.000      0.010
 C2   C1   N5   C4 #4         30 30 40 20         0.813       0.000      0.010
 C4   C1   N5   C2 #2         20 30 40 30        -0.723       0.000      0.010
 C1   C2   C3   N7 #7         30 30 20 67        -1.002       0.000      0.010
 C1   C2   N7   C3 #3         30 30 67 20         1.299       0.000      0.010
 C3   C2   N7   C1 #1         20 30 67 30        -1.388       0.000      0.010
 C1   N5   C6   H5 #15        30 40  1 28       -13.646      -0.020     -0.005
 C1   N5   H5   C6 #6         30 40 28  1        13.126      -0.019     -0.005
 C6   N5   H5   C1 #1          1 40 28 30       -12.462      -0.017     -0.005
 C2   N7   N8   O10 #10       30 67  9 32         0.496       0.000      0.070
 C2   N7   O10  N8 #8         30 67 32  9        -0.489       0.000      0.070
 N8   N7   O10  C2 #2          9 67 32 30         0.552       0.000      0.070

     TOTAL OUT-OF-PLANE STRAIN ENERGY =    -0.0538


 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       30  30  20  20     4      -2.289     0.000   0.000   0.000   0.000
 C1   C2 #2      C3 #3      F11      30  30  20  11     0    -118.921     0.000   0.000   0.000   0.000
 C1   C2 #2      C3 #3      F12      30  30  20  11     0     114.433     0.000   0.000   0.000   0.000
 C1   C2 #2      N7 #7      N8       30  30  67   9     1    -175.939     0.009   0.000   1.800   0.000
 C1   C2 #2      N7 #7      O10      30  30  67  32     1       4.612     0.012   0.000   1.800   0.000
 C1   C4 #4      C3 #3      C2       30  20  20  30     4       1.976     0.000   0.000   0.000   0.000
 C1   C4 #4      C3 #3      F11      30  20  20  11     0     120.642     0.200   0.000   0.000   0.200
 C1   C4 #4      C3 #3      F12      30  20  20  11     0    -116.726     0.199   0.000   0.000   0.200
 C1   N5 #5      C6 #6      H61      30  40   1   5     0      68.785     0.013   0.000   0.000   0.250
 C1   N5 #5      C6 #6      H62      30  40   1   5     0     -52.523     0.009   0.000   0.000   0.250
 C1   N5 #5      C6 #6      H63      30  40   1   5     0    -171.862     0.011   0.000   0.000   0.250
 C2   C1 #1      C4 #4      C3       30  30  20  20     4      -2.189     0.000   0.000   0.000   0.000
 C2   C1 #1      C4 #4      F13      30  30  20  11     0     114.555     0.000   0.000   0.000   0.000
 C2   C1 #1      C4 #4      F14      30  30  20  11     0    -118.948     0.000   0.000   0.000   0.000
 C2   C1 #1      N5 #5      C6       30  30  40   1     0    -170.523     0.098   0.000   3.600   0.000
 C2   C1 #1      N5 #5      H5       30  30  40  28     0      -6.355     0.044   0.000   3.600   0.000
 C2   C3 #3      C4 #4      F13      30  20  20  11     0    -115.801     0.198   0.000   0.000   0.200
 C2   C3 #3      C4 #4      F14      30  20  20  11     0     120.058     0.200   0.000   0.000   0.200
 C2   N7 #7      N8 #8      C9       30  67   9   1     0    -179.803     0.000   0.000  12.000   0.000
 C3   C2 #2      C1 #1      C4       20  30  30  20     4       2.281     0.003   0.000   1.800   0.000
 C3   C2 #2      C1 #1      N5       20  30  30  40     0    -178.532     0.008   0.000  12.000   0.000
 C3   C2 #2      N7 #7      N8       20  30  67   9     1       2.252     0.003   0.000   1.800   0.000
 C3   C2 #2      N7 #7      O10      20  30  67  32     1    -177.197     0.004   0.000   1.800   0.000
 C3   C4 #4      C1 #1      N5       20  20  30  40     0     178.535     0.000   0.000   0.000   0.000
 C4   C1 #1      C2 #2      N7       20  30  30  67     0    -179.025     0.003   0.000  12.000   0.000
 C4   C1 #1      N5 #5      C6       20  30  40   1     0       8.405     0.077   0.000   3.600   0.000
 C4   C1 #1      N5 #5      H5       20  30  40  28     0     172.573     0.060   0.000   3.600   0.000
 C4   C3 #3      C2 #2      N7       20  20  30  67     2     179.107     0.000   0.000   0.000   0.000
 N5   C1 #1      C2 #2      N7       40  30  30  67     0       0.162     0.000   0.000  12.000   0.000
 N5   C1 #1      C4 #4      F13      40  30  20  11     0     -64.721     0.000   0.000   0.000   0.000
 N5   C1 #1      C4 #4      F14      40  30  20  11     0      61.776     0.000   0.000   0.000   0.000
 N7   C2 #2      C3 #3      F11      67  30  20  11     2      62.474     0.000   0.000   0.000   0.000
 N7   C2 #2      C3 #3      F12      67  30  20  11     2     -64.172     0.000   0.000   0.000   0.000
 N7   N8 #8      C9 #9      H91      67   9   1   5     0     -61.547     0.000   0.000   0.000   0.000
 N7   N8 #8      C9 #9      H92      67   9   1   5     0    -179.846     0.000   0.000   0.000   0.000
 N7   N8 #8      C9 #9      H93      67   9   1   5     0      61.854     0.000   0.000   0.000   0.000
 C9   N8 #8      N7 #7      O10       1   9  67  32     0      -0.424     0.001   0.000  12.000   0.000
 F11  C3 #3      C4 #4      F13      11  20  20  11     0       2.865     0.199   0.000   0.000   0.200
 F11  C3 #3      C4 #4      F14      11  20  20  11     0    -121.277     0.200   0.000   0.000   0.200
 F12  C3 #3      C4 #4      F13      11  20  20  11     0     125.497     0.196   0.000   0.000   0.200
 F12  C3 #3      C4 #4      F14      11  20  20  11     0       1.356     0.200   0.000   0.000   0.200
 H5   N5 #5      C6 #6      H61      28  40   1   5     0     -96.191     0.038   0.000  -0.097   0.203
 H5   N5 #5      C6 #6      H62      28  40   1   5     0     142.501     0.104   0.000  -0.097   0.203
 H5   N5 #5      C6 #6      H63      28  40   1   5     0      23.162     0.122   0.000  -0.097   0.203

   TOTAL TORSION STRAIN ENERGY =     2.2100


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

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
    34.160     8.157    22.698   -14.541    25.398     0.605

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 N5 #5      C3 #3       3.440    0.022    0.345   -0.324  -45.418  3.914  0.070 
 C6 #6      C2 #2       3.768   -0.044    0.178   -0.222   -4.936  4.075  0.067 
 C6 #6      C3 #3       4.391   -0.050    0.016   -0.066   20.258  3.938  0.068 
 C6 #6      C4 #4       3.144    0.416    1.000   -0.584   21.123  3.938  0.068 
 N7 #7      C4 #4       3.509   -0.021    0.252   -0.273   46.585  3.891  0.070 
 N7 #7      N5 #5       3.235    0.172    0.631   -0.459  -59.626  3.866  0.072 
 N8 #8      C1 #1       3.585   -0.006    0.272   -0.278    1.242  4.015  0.066 
 N8 #8      C3 #3       3.036    0.561    1.227   -0.666  -26.835  3.867  0.069 
 N8 #8      C4 #4       4.261   -0.054    0.020   -0.073  -25.611  3.867  0.069 
 N8 #8      N5 #5       4.465   -0.043    0.010   -0.054   28.892  3.841  0.072 
 C9 #9      C2 #2       3.589    0.017    0.321   -0.304   -3.452  4.075  0.067 
 C9 #9      C3 #3       4.495   -0.045    0.012   -0.057   13.194  3.938  0.068 
 O10 #10    C1 #1       2.836    1.743    2.848   -1.105    2.185  3.955  0.064 
 O10 #10    C3 #3       3.743   -0.069    0.082   -0.151  -30.508  3.795  0.069 
 O10 #10    C4 #4       4.202   -0.052    0.018   -0.071  -36.286  3.795  0.069 
 O10 #10    N5 #5       3.027    0.395    0.992   -0.596   59.227  3.767  0.072 
 O10 #10    C9 #9       2.607    2.979    4.536   -1.557  -14.597  3.795  0.069 
 F11 #11    C1 #1       3.161    0.121    0.415   -0.294    0.925  3.797  0.045 
 F11 #11    N7 #7       3.318   -0.046    0.125   -0.171  -19.987  3.532  0.057 
 F11 #11    N8 #8       3.360   -0.055    0.096   -0.151   13.148  3.494  0.058 
 F12 #12    C1 #1       3.124    0.156    0.472   -0.316    0.935  3.797  0.045 
 F12 #12    N7 #7       3.328   -0.047    0.120   -0.168  -19.927  3.532  0.057 
 F12 #12    N8 #8       3.353   -0.054    0.099   -0.153   13.175  3.494  0.058 
 F13 #13    C2 #2       3.099    0.184    0.518   -0.334    4.832  3.797  0.045 
 F13 #13    N5 #5       3.264   -0.029    0.169   -0.198   19.416  3.568  0.055 
 F13 #13    C6 #6       3.374   -0.040    0.118   -0.159  -10.667  3.604  0.052 
 F13 #13    F11 #11     2.731   -0.040    0.251   -0.290    7.952  2.992  0.080 
 F13 #13    F12 #12     3.497   -0.047    0.010   -0.057    6.235  2.992  0.080 
 F14 #14    C2 #2       3.137    0.143    0.452   -0.308    4.774  3.797  0.045 
 F14 #14    N5 #5       3.252   -0.026    0.177   -0.203   19.490  3.568  0.055 
 F14 #14    C6 #6       3.451   -0.048    0.089   -0.137  -10.432  3.604  0.052 
 F14 #14    F11 #11     3.469   -0.049    0.012   -0.061    6.285  2.992  0.080 
 F14 #14    F12 #12     2.732   -0.040    0.251   -0.290    7.951  2.992  0.080 
 H5 #15     C2 #2       2.832    0.086    0.292   -0.207   -7.087  3.403  0.031 
 H5 #15     C4 #4       3.522   -0.028    0.013   -0.041   20.471  3.276  0.033 
 H5 #15     O10 #10     2.517   -0.019    0.017   -0.035  -32.751  2.494  0.019 
 H61 #16    C1 #1       2.830    0.409    0.736   -0.327    0.000  3.793  0.025 
 H61 #16    C4 #4       3.294   -0.015    0.085   -0.100    0.000  3.599  0.028 
 H61 #16    F13 #13     3.081   -0.038    0.026   -0.064    0.000  2.981  0.040 
 H61 #16    H5 #15      2.689   -0.020    0.034   -0.054    0.000  2.792  0.021 
 H62 #17    C1 #1       2.740    0.610    1.012   -0.402    0.000  3.793  0.025 
 H62 #17    C4 #4       2.996    0.076    0.261   -0.185    0.000  3.599  0.028 
 H62 #17    F13 #13     3.279   -0.031    0.012   -0.043    0.000  2.981  0.040 
 H62 #17    F14 #14     2.863   -0.037    0.067   -0.104    0.000  2.981  0.040 
 H62 #17    H5 #15      2.928   -0.020    0.011   -0.031    0.000  2.792  0.021 
 H63 #18    C1 #1       3.315    0.012    0.130   -0.118    0.000  3.793  0.025 
 H63 #18    H5 #15      2.280    0.086    0.244   -0.158    0.000  2.792  0.021 
 H91 #19    C2 #2       3.940   -0.023    0.015   -0.038    0.000  3.793  0.025 
 H91 #19    N7 #7       2.603    0.582    1.016   -0.434    0.000  3.526  0.030 
 H91 #19    O10 #10     2.617    0.327    0.681   -0.354    0.000  3.368  0.034 
 H92 #20    N7 #7       3.185   -0.010    0.109   -0.118    0.000  3.526  0.030 
 H92 #20    O10 #10     3.688   -0.027    0.011   -0.038    0.000  3.368  0.034 
 H93 #21    C2 #2       3.940   -0.023    0.015   -0.038    0.000  3.793  0.025 
 H93 #21    N7 #7       2.605    0.576    1.008   -0.432    0.000  3.526  0.030 
 H93 #21    O10 #10     2.616    0.329    0.684   -0.355    0.000  3.368  0.034 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


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

 New Subject Molecule:
                                                                       9832115521

 
 
 New Structure Name/Conformational Index: DAWYUV

 RING  1 HAS   2 SUBRINGS
       PI PAIR ON O OR S           2
 SUBRING  1 has  6 PI electrons
 SUBRING  2 has  6 PI electrons
 SUBRING  2 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>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 CL1 #1       12    O1 #2         6    C2 #3         3    C3 #4         2
 C4 #5         2    C5 #6        37    C6 #7        37    C7 #8        37
 C8 #9        37    C9 #10       37    C10 #11      37    O11 #12       7
 H3 #13        5    H5 #14        5    H6 #15        5    H7 #16        5
 H8 #17        5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 CL1 #1      CL     O1 #2       OC=O   C2 #3       COO    C3 #4       C=C 
 C4 #5       C=C    C5 #6       CB     C6 #7       CB     C7 #8       CB  
 C8 #9       CB     C9 #10      CB     C10 #11     CB     O11 #12     O=CO
 H3 #13      HC     H5 #14      HC     H6 #15      HC     H7 #16      HC  
 H8 #17      HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 CL1 #1    -0.140    O1 #2     -0.232    C2 #3      0.706    C3 #4     -0.136
 C4 #5      0.112    C5 #6     -0.150    C6 #7     -0.150    C7 #8     -0.150
 C8 #9     -0.150    C9 #10     0.083    C10 #11    0.028    O11 #12   -0.570
 H3 #13     0.150    H5 #14     0.150    H6 #15     0.150    H7 #16     0.150
 H8 #17     0.150
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 CL1 #1     0.000    O1 #2      0.000    C2 #3      0.000    C3 #4      0.000
 C4 #5      0.000    C5 #6      0.000    C6 #7      0.000    C7 #8      0.000
 C8 #9      0.000    C9 #10     0.000    C10 #11    0.000    O11 #12    0.000
 H3 #13     0.000    H5 #14     0.000    H6 #15     0.000    H7 #16     0.000
 H8 #17     0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     20.92222
 
 Bond Stretching          2.05204
 Angle Bending           12.88627
 Out-of-Plane Bending     0.00000
 Stretch-Bend            -0.35918
 Bond Torsion
     Rotatable Bonds      0.00000
     Ring Bonds           0.29100
     Total Torsion        0.29100
 Nonbonded
     vdW Repulsion       42.61934
     vdW Attraction     -19.41713
     Net vdW             23.20221
 Electrostatic          -17.15012
 
     RMS gradient =  1.65E-02 Kcal/A
 OPTIMOL>  # anal
 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
 ----------------------------------------------------------------------------------------
 CL1 #1     C4 #5         12    2     0      1.727    1.720    0.007     0.011     3.390
 O1 #2      C2 #3          6    3     0      1.384    1.355    0.029     0.340     5.801
 O1 #2      C9 #10         6   37     0      1.409    1.376    0.033     0.409     5.614
 C2 #3      C3 #4          3    2     1      1.466    1.468   -0.002     0.002     4.565
 C2 #3      O11 #12        3    7     0      1.225    1.222    0.003     0.011    12.950
 C3 #4      C4 #5          2    2     0      1.335    1.333    0.002     0.004     9.505
 C3 #4      H3 #13         2    5     0      1.083    1.083    0.000     0.000     5.170
 C4 #5      C10 #11        2   37     1      1.463    1.449    0.014     0.070     5.007
 C5 #6      C6 #7         37   37     0      1.400    1.374    0.026     0.265     5.573
 C5 #6      C10 #11       37   37     0      1.401    1.374    0.027     0.283     5.573
 C5 #6      H5 #14        37    5     0      1.088    1.084    0.004     0.005     5.306
 C6 #7      C7 #8         37   37     0      1.394    1.374    0.020     0.160     5.573
 C6 #7      H6 #15        37    5     0      1.088    1.084    0.004     0.006     5.306
 C7 #8      C8 #9         37   37     0      1.391    1.374    0.017     0.117     5.573
 C7 #8      H7 #16        37    5     0      1.087    1.084    0.003     0.004     5.306
 C8 #9      C9 #10        37   37     0      1.395    1.374    0.021     0.173     5.573
 C8 #9      H8 #17        37    5     0      1.086    1.084    0.002     0.002     5.306
 C9 #10     C10 #11       37   37     0      1.396    1.374    0.022     0.191     5.573

      TOTAL BOND STRAIN ENERGY =     2.0520


 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   O1 #2      C9     3    6   37    0     121.359     95.300     26.059      7.478      0.614
 O1   C2 #3      C3     6    3    2    1     117.155    106.510     10.645      2.143      0.932
 O1   C2 #3      O11    6    3    7    0     122.287    124.425     -2.138      0.118      1.155
 C3   C2 #3      O11    2    3    7    1     120.559    122.623     -2.064      0.089      0.936
 C2   C3 #4      C4     3    2    2    1     122.125    111.297     10.828      1.295      0.545
 C2   C3 #4      H3     3    2    5    1     115.461    117.291     -1.830      0.036      0.487
 C4   C3 #4      H3     2    2    5    0     122.414    121.004      1.410      0.023      0.535
 CL1  C4 #5      C3    12    2    2    0     119.166    120.132     -0.966      0.019      0.931
 CL1  C4 #5      C10   12    2   37    1     120.461    116.136      4.325      0.388      0.976
 C3   C4 #5      C10    2    2   37    1     120.373    117.508      2.865      0.105      0.598
 C6   C5 #6      C10   37   37   37    0     120.697    119.977      0.720      0.008      0.669
 C6   C5 #6      H5    37   37    5    0     118.051    120.571     -2.520      0.080      0.563
 C10  C5 #6      H5    37   37    5    0     121.252    120.571      0.681      0.006      0.563
 C5   C6 #7      C7    37   37   37    0     120.372    119.977      0.395      0.002      0.669
 C5   C6 #7      H6    37   37    5    0     119.780    120.571     -0.791      0.008      0.563
 C7   C6 #7      H6    37   37    5    0     119.848    120.571     -0.723      0.006      0.563
 C6   C7 #8      C8    37   37   37    0     119.754    119.977     -0.223      0.001      0.669
 C6   C7 #8      H7    37   37    5    0     120.122    120.571     -0.449      0.002      0.563
 C8   C7 #8      H7    37   37    5    0     120.123    120.571     -0.448      0.002      0.563
 C7   C8 #9      C9    37   37   37    0     119.221    119.977     -0.756      0.008      0.669
 C7   C8 #9      H8    37   37    5    0     120.386    120.571     -0.185      0.000      0.563
 C9   C8 #9      H8    37   37    5    0     120.393    120.571     -0.178      0.000      0.563
 O1   C9 #10     C8     6   37   37    0     116.396    116.495     -0.099      0.000      0.968
 O1   C9 #10     C10    6   37   37    0     121.303    116.495      4.808      0.474      0.968
 C8   C9 #10     C10   37   37   37    0     122.301    119.977      2.324      0.078      0.669
 C4   C10 #11    C5     2   37   37    1     124.660    119.695      4.965      0.371      0.712
 C4   C10 #11    C9     2   37   37    1     117.685    119.695     -2.010      0.064      0.712
 C5   C10 #11    C9    37   37   37    0     117.655    119.977     -2.322      0.080      0.669

     TOTAL ANGLE STRAIN ENERGY =    12.8863


 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   O1 #2      C9     3    6   37    0     121.359     26.059      0.029     -0.433     -0.225
 C9   O1 #2      C2    37    6    3    0     121.359     26.059      0.033     -0.689     -0.320
 O1   C2 #3      C3     6    3    2    1     117.155     10.645      0.029      0.372      0.473
 C3   C2 #3      O1     2    3    6    1     117.155     10.645     -0.002     -0.024      0.429
 O1   C2 #3      O11    6    3    7    0     122.287     -2.138      0.029     -0.078      0.494
 O11  C2 #3      O1     7    3    6    0     122.287     -2.138      0.003     -0.011      0.578
 C3   C2 #3      O11    2    3    7    1     120.559     -2.064     -0.002      0.002      0.214
 O11  C2 #3      C3     7    3    2    1     120.559     -2.064      0.003     -0.014      0.794
 C2   C3 #4      C4     3    2    2    2     122.125     10.828     -0.002     -0.007      0.112
 C4   C3 #4      C2     2    2    3    2     122.125     10.828      0.002      0.010      0.155
 C2   C3 #4      H3     3    2    5    1     115.461     -1.830     -0.002      0.003      0.264
 H3   C3 #4      C2     5    2    3    1     115.461     -1.830      0.000      0.000      0.156
 C4   C3 #4      H3     2    2    5    0     122.414      1.410      0.002      0.002      0.207
 H3   C3 #4      C4     5    2    2    0     122.414      1.410      0.000      0.000      0.157
 CL1  C4 #5      C3    12    2    2    0     119.166     -0.966      0.007     -0.008      0.500
 C3   C4 #5      CL1    2    2   12    0     119.166     -0.966      0.002     -0.002      0.300
 CL1  C4 #5      C10   12    2   37    2     120.461      4.325      0.007      0.036      0.500
 C10  C4 #5      CL1   37    2   12    2     120.461      4.325      0.014      0.046      0.300
 C3   C4 #5      C10    2    2   37    2     120.373      2.865      0.002      0.002      0.143
 C10  C4 #5      C3    37    2    2    2     120.373      2.865      0.014      0.018      0.172
 C6   C5 #6      C10   37   37   37    0     120.697      0.720      0.026     -0.020     -0.411
 C10  C5 #6      C6    37   37   37    0     120.697      0.720      0.027     -0.020     -0.411
 C6   C5 #6      H5    37   37    5    0     118.051     -2.520      0.026     -0.042      0.250
 H5   C5 #6      C6     5   37   37    0     118.051     -2.520      0.004     -0.006      0.279
 C10  C5 #6      H5    37   37    5    0     121.252      0.681      0.027      0.012      0.250
 H5   C5 #6      C10    5   37   37    0     121.252      0.681      0.004      0.002      0.279
 C5   C6 #7      C7    37   37   37    0     120.372      0.395      0.026     -0.011     -0.411
 C7   C6 #7      C5    37   37   37    0     120.372      0.395      0.020     -0.008     -0.411
 C5   C6 #7      H6    37   37    5    0     119.780     -0.791      0.026     -0.013      0.250
 H6   C6 #7      C5     5   37   37    0     119.780     -0.791      0.004     -0.002      0.279
 C7   C6 #7      H6    37   37    5    0     119.848     -0.723      0.020     -0.009      0.250
 H6   C6 #7      C7     5   37   37    0     119.848     -0.723      0.004     -0.002      0.279
 C6   C7 #8      C8    37   37   37    0     119.754     -0.223      0.020      0.005     -0.411
 C8   C7 #8      C6    37   37   37    0     119.754     -0.223      0.017      0.004     -0.411
 C6   C7 #8      H7    37   37    5    0     120.122     -0.449      0.020     -0.006      0.250
 H7   C7 #8      C6     5   37   37    0     120.122     -0.449      0.003     -0.001      0.279
 C8   C7 #8      H7    37   37    5    0     120.123     -0.448      0.017     -0.005      0.250
 H7   C7 #8      C8     5   37   37    0     120.123     -0.448      0.003     -0.001      0.279
 C7   C8 #9      C9    37   37   37    0     119.221     -0.756      0.017      0.014     -0.411
 C9   C8 #9      C7    37   37   37    0     119.221     -0.756      0.021      0.017     -0.411
 C7   C8 #9      H8    37   37    5    0     120.386     -0.185      0.017     -0.002      0.250
 H8   C8 #9      C7     5   37   37    0     120.386     -0.185      0.002      0.000      0.279
 C9   C8 #9      H8    37   37    5    0     120.393     -0.178      0.021     -0.002      0.250
 H8   C8 #9      C9     5   37   37    0     120.393     -0.178      0.002      0.000      0.279
 O1   C9 #10     C8     6   37   37    0     116.396     -0.099      0.033     -0.007      0.830
 C8   C9 #10     O1    37   37    6    0     116.396     -0.099      0.021     -0.002      0.339
 O1   C9 #10     C10    6   37   37    0     121.303      4.808      0.033      0.330      0.830
 C10  C9 #10     O1    37   37    6    0     121.303      4.808      0.022      0.091      0.339
 C8   C9 #10     C10   37   37   37    0     122.301      2.324      0.021     -0.051     -0.411
 C10  C9 #10     C8    37   37   37    0     122.301      2.324      0.022     -0.054     -0.411
 C4   C10 #11    C5     2   37   37    1     124.660      4.965      0.014      0.057      0.321
 C5   C10 #11    C4    37   37    2    1     124.660      4.965      0.027      0.080      0.235
 C4   C10 #11    C9     2   37   37    1     117.685     -2.010      0.014     -0.023      0.321
 C9   C10 #11    C4    37   37    2    1     117.685     -2.010      0.022     -0.026      0.235
 C5   C10 #11    C9    37   37   37    0     117.655     -2.322      0.027      0.065     -0.411
 C9   C10 #11    C5    37   37   37    0     117.655     -2.322      0.022      0.054     -0.411

     TOTAL STRETCH-BEND STRAIN ENERGY =    -0.3592


 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   C2   C3   O11 #12        6  3  2  7         0.000       0.000      0.127
 O1   C2   O11  C3 #4          6  3  7  2         0.000       0.000      0.127
 C3   C2   O11  O1 #2          2  3  7  6         0.000       0.000      0.127
 C2   C3   C4   H3 #13         3  2  2  5         0.000       0.000      0.012
 C2   C3   H3   C4 #5          3  2  5  2         0.000       0.000      0.012
 C4   C3   H3   C2 #3          2  2  5  3         0.000       0.000      0.012
 CL1  C4   C3   C10 #11       12  2  2 37         0.000       0.000      0.020
 CL1  C4   C10  C3 #4         12  2 37  2         0.000       0.000      0.020
 C3   C4   C10  CL1 #1         2  2 37 12         0.000       0.000      0.020
 C6   C5   C10  H5 #14        37 37 37  5         0.000       0.000      0.015
 C6   C5   H5   C10 #11       37 37  5 37         0.000       0.000      0.015
 C10  C5   H5   C6 #7         37 37  5 37         0.000       0.000      0.015
 C5   C6   C7   H6 #15        37 37 37  5         0.000       0.000      0.015
 C5   C6   H6   C7 #8         37 37  5 37         0.000       0.000      0.015
 C7   C6   H6   C5 #6         37 37  5 37         0.000       0.000      0.015
 C6   C7   C8   H7 #16        37 37 37  5         0.000       0.000      0.015
 C6   C7   H7   C8 #9         37 37  5 37         0.000       0.000      0.015
 C8   C7   H7   C6 #7         37 37  5 37         0.000       0.000      0.015
 C7   C8   C9   H8 #17        37 37 37  5         0.000       0.000      0.015
 C7   C8   H8   C9 #10        37 37  5 37         0.000       0.000      0.015
 C9   C8   H8   C7 #8         37 37  5 37         0.000       0.000      0.015
 O1   C9   C8   C10 #11        6 37 37 37         0.000       0.000      0.048
 O1   C9   C10  C8 #9          6 37 37 37         0.000       0.000      0.048
 C8   C9   C10  O1 #2         37 37 37  6         0.000       0.000      0.048
 C4   C10  C5   C9 #10         2 37 37 37         0.000       0.000      0.031
 C4   C10  C9   C5 #6          2 37 37 37         0.000       0.000      0.031
 C5   C10  C9   C4 #5         37 37 37  2         0.000       0.000      0.031

     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
 ------------------------------------------------------------------------------------------------------
 CL1  C4 #5      C3 #4      C2       12   2   2   3     0    -179.999     0.000   0.000  12.000   0.000
 CL1  C4 #5      C3 #4      H3       12   2   2   5     0       0.000     0.000   0.000  12.000   0.000
 CL1  C4 #5      C10 #11    C5       12   2  37  37     1      -0.003     0.000   0.000   2.000   0.000
 CL1  C4 #5      C10 #11    C9       12   2  37  37     1     179.999     0.000   0.000   2.000   0.000
 O1   C2 #3      C3 #4      C4        6   3   2   2     1       0.002    -0.143  -0.143   1.466   0.000
 O1   C2 #3      C3 #4      H3        6   3   2   5     1    -179.998     0.000   0.359   1.539   0.194
 O1   C9 #10     C8 #9      C7        6  37  37  37     0     179.998     0.000   0.000   7.000   0.000
 O1   C9 #10     C8 #9      H8        6  37  37   5     0       0.001     0.000   0.000   7.000   0.000
 O1   C9 #10     C10 #11    C4        6  37  37   2     0      -0.001     0.000   0.000   7.000   0.000
 O1   C9 #10     C10 #11    C5        6  37  37  37     0    -179.999     0.000   0.000   7.000   0.000
 C2   O1 #2      C9 #10     C8        3   6  37  37     0    -179.999     0.000   0.000   2.576   0.000
 C2   O1 #2      C9 #10     C10       3   6  37  37     0       0.002     0.000   0.000   2.576   0.000
 C2   C3 #4      C4 #5      C10       3   2   2  37     0      -0.001     0.000   0.000  12.000   0.000
 C3   C2 #3      O1 #2      C9        2   3   6  37     2      -0.002     0.000   0.000   5.500   0.000
 C3   C4 #5      C10 #11    C5        2   2  37  37     1     179.998     0.000   0.000   1.542   0.434
 C3   C4 #5      C10 #11    C9        2   2  37  37     1       0.001     0.434   0.000   1.542   0.434
 C4   C3 #4      C2 #3      O11       2   2   3   7     1     179.998     0.000   0.362   1.978   0.000
 C4   C10 #11    C5 #6      C6        2  37  37  37     0     179.999     0.000   0.000   7.000   0.000
 C4   C10 #11    C5 #6      H5        2  37  37   5     0       0.005     0.000   0.000   7.000   0.000
 C4   C10 #11    C9 #10     C8        2  37  37  37     0     179.999     0.000   0.000   7.000   0.000
 C5   C6 #7      C7 #8      C8       37  37  37  37     0      -0.007     0.000   0.000   7.000   0.000
 C5   C6 #7      C7 #8      H7       37  37  37   5     0     179.999     0.000   0.000   7.000   0.000
 C5   C10 #11    C9 #10     C8       37  37  37  37     0       0.002     0.000   0.000   7.000   0.000
 C6   C5 #6      C10 #11    C9       37  37  37  37     0      -0.003     0.000   0.000   7.000   0.000
 C6   C7 #8      C8 #9      C9       37  37  37  37     0       0.006     0.000   0.000   7.000   0.000
 C6   C7 #8      C8 #9      H8       37  37  37   5     0    -179.997     0.000   0.000   7.000   0.000
 C7   C6 #7      C5 #6      C10      37  37  37  37     0       0.006     0.000   0.000   7.000   0.000
 C7   C6 #7      C5 #6      H5       37  37  37   5     0    -179.999     0.000   0.000   7.000   0.000
 C7   C8 #9      C9 #10     C10      37  37  37  37     0      -0.003     0.000   0.000   7.000   0.000
 C8   C7 #8      C6 #7      H6       37  37  37   5     0    -180.000     0.000   0.000   7.000   0.000
 C9   O1 #2      C2 #3      O11      37   6   3   7     0    -179.999     0.000   0.635   5.890  -0.446
 C9   C8 #9      C7 #8      H7       37  37  37   5     0     179.999     0.000   0.000   7.000   0.000
 C9   C10 #11    C5 #6      H5       37  37  37   5     0    -179.998     0.000   0.000   7.000   0.000
 C10  C4 #5      C3 #4      H3       37   2   2   5     0     179.998     0.000   0.000  12.000   0.000
 C10  C5 #6      C6 #7      H6       37  37  37   5     0     179.998     0.000   0.000   7.000   0.000
 C10  C9 #10     C8 #9      H8       37  37  37   5     0     180.000     0.000   0.000   7.000   0.000
 O11  C2 #3      C3 #4      H3        7   3   2   5     1      -0.001     0.000   0.000   2.046   0.000
 H5   C5 #6      C6 #7      H6        5  37  37   5     0      -0.007     0.000   0.000   7.000   0.000
 H6   C6 #7      C7 #8      H7        5  37  37   5     0       0.007     0.000   0.000   7.000   0.000
 H7   C7 #8      C8 #9      H8        5  37  37   5     0      -0.004     0.000   0.000   7.000   0.000

   TOTAL TORSION STRAIN ENERGY =     0.2910


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

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
     6.052    23.202    42.619   -19.417   -17.150     0.000

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 O1 #2      CL1 #1      4.536   -0.076    0.016   -0.092    2.357  3.866  0.132 
 C2 #3      CL1 #1      4.037   -0.136    0.137   -0.273   -6.020  4.038  0.136 
 C4 #5      O1 #2       2.810    1.783    2.890   -1.107   -2.260  3.936  0.063 
 C5 #6      CL1 #1      3.153    1.739    3.336   -1.597    1.633  4.142  0.136 
 C5 #6      O1 #2       3.701   -0.051    0.136   -0.187    2.315  3.936  0.063 
 C5 #6      C2 #3       4.254   -0.063    0.041   -0.104   -8.166  4.095  0.067 
 C5 #6      C3 #4       3.732   -0.001    0.288   -0.290    1.339  4.193  0.068 
 C6 #7      CL1 #1      4.553   -0.107    0.040   -0.147    1.515  4.142  0.136 
 C6 #7      O1 #2       4.172   -0.056    0.029   -0.086    2.743  3.936  0.063 
 C6 #7      C4 #5       3.807   -0.028    0.227   -0.255   -1.081  4.193  0.068 
 C7 #8      O1 #2       3.664   -0.046    0.154   -0.200    2.339  3.936  0.063 
 C7 #8      C4 #5       4.282   -0.066    0.052   -0.118   -1.283  4.193  0.068 
 C8 #9      C2 #3       3.671   -0.012    0.261   -0.273   -7.085  4.095  0.067 
 C8 #9      C3 #4       4.182   -0.068    0.070   -0.138    1.596  4.193  0.068 
 C8 #9      C4 #5       3.753   -0.010    0.269   -0.279   -1.096  4.193  0.068 
 C8 #9      C5 #6       2.793    3.985    5.845   -1.860    1.971  4.193  0.068 
 C9 #10     CL1 #1      4.043   -0.134    0.186   -0.319   -0.703  4.142  0.136 
 C9 #10     C3 #4       2.788    4.048    5.927   -1.879   -0.982  4.193  0.068 
 C9 #10     C6 #7       2.764    4.397    6.381   -1.984   -1.095  4.193  0.068 
 C10 #11    C2 #3       2.855    2.473    3.848   -1.375    1.718  4.095  0.067 
 C10 #11    C7 #8       2.821    3.617    5.363   -1.746   -0.370  4.193  0.068 
 O11 #12    C4 #5       3.552   -0.024    0.206   -0.230   -4.399  3.916  0.061 
 O11 #12    C9 #10      3.563   -0.027    0.198   -0.225   -3.241  3.916  0.061 
 O11 #12    C10 #11     4.080   -0.057    0.036   -0.093   -1.302  3.916  0.061 
 H3 #13     CL1 #1      2.821    0.689    1.313   -0.624   -1.822  3.713  0.053 
 H3 #13     O1 #2       3.384   -0.035    0.028   -0.063   -2.529  3.325  0.035 
 H3 #13     C9 #10      3.870   -0.024    0.019   -0.043    1.048  3.793  0.025 
 H3 #13     C10 #11     3.434   -0.009    0.085   -0.094    0.305  3.793  0.025 
 H3 #13     O11 #12     2.556    0.329    0.694   -0.365   -8.172  3.280  0.036 
 H5 #14     CL1 #1      2.771    0.874    1.574   -0.699   -2.472  3.713  0.053 
 H5 #14     C4 #5       2.811    0.446    0.788   -0.342    1.457  3.793  0.025 
 H5 #14     C7 #8       3.395   -0.004    0.098   -0.101   -1.627  3.793  0.025 
 H5 #14     C8 #9       3.880   -0.024    0.018   -0.042   -1.901  3.793  0.025 
 H5 #14     C9 #10      3.395   -0.004    0.098   -0.101    0.895  3.793  0.025 
 H6 #15     C8 #9       3.395   -0.004    0.098   -0.101   -1.627  3.793  0.025 
 H6 #15     C9 #10      3.852   -0.024    0.020   -0.044    1.053  3.793  0.025 
 H6 #15     C10 #11     3.417   -0.007    0.090   -0.097    0.306  3.793  0.025 
 H6 #15     H5 #14      2.452    0.070    0.220   -0.150    2.239  2.970  0.022 
 H7 #16     C5 #6       3.410   -0.006    0.093   -0.098   -1.620  3.793  0.025 
 H7 #16     C9 #10      3.393   -0.003    0.098   -0.102    0.895  3.793  0.025 
 H7 #16     C10 #11     3.908   -0.024    0.017   -0.040    0.357  3.793  0.025 
 H7 #16     H6 #15      2.482    0.053    0.192   -0.139    2.214  2.970  0.022 
 H8 #17     O1 #2       2.592    0.319    0.674   -0.355   -3.288  3.325  0.035 
 H8 #17     C5 #6       3.879   -0.024    0.018   -0.042   -1.901  3.793  0.025 
 H8 #17     C6 #7       3.398   -0.004    0.097   -0.101   -1.625  3.793  0.025 
 H8 #17     C10 #11     3.424   -0.008    0.088   -0.096    0.305  3.793  0.025 
 H8 #17     H7 #16      2.487    0.051    0.188   -0.137    2.209  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


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

 New Subject Molecule:
                                                                       9832115521

 
 
 New Structure Name/Conformational Index: DAYWEF

 RING  1 HAS   1 SUBRINGS
       PI PAIR ON O OR S          10
       PI PAIR ON O OR S          11
 SUBRING  1 has  4 PI electrons

 RING  2 HAS   1 SUBRINGS
       PI PAIR ON O OR S           4
       PI PAIR ON O OR S           5
 SUBRING  1 has  4 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>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 P1 #1        25    P2 #2        25    O2 #3         6    O11 #4        6
 O13 #5        6    O14 #6       32    C14 #7        1    C15 #8        1
 C16 #9        1    O21 #10       6    O23 #11       6    O24 #12      32
 C24 #13       1    C25 #14       1    C26 #15       1    H141 #16      5
 H142 #17      5    H151 #18      5    H152 #19      5    H161 #20      5
 H162 #21      5    H241 #22      5    H242 #23      5    H251 #24      5
 H252 #25      5    H261 #26      5    H262 #27      5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 P1 #1       PO4    P2 #2       PO4    O2 #3       OPO3   O11 #4      OPO3
 O13 #5      OPO3   O14 #6      OP     C14 #7      CR     C15 #8      CR  
 C16 #9      CR     O21 #10     OPO3   O23 #11     OPO3   O24 #12     OP  
 C24 #13     CR     C25 #14     CR     C26 #15     CR     H141 #16    HC  
 H142 #17    HC     H151 #18    HC     H152 #19    HC     H161 #20    HC  
 H162 #21    HC     H241 #22    HC     H242 #23    HC     H251 #24    HC  
 H252 #25    HC     H261 #26    HC     H262 #27    HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 P1 #1      1.514    P2 #2      1.514    O2 #3     -0.542    O11 #4    -0.551
 O13 #5    -0.551    O14 #6    -0.700    C14 #7     0.280    C15 #8     0.000
 C16 #9     0.280    O21 #10   -0.551    O23 #11   -0.551    O24 #12   -0.700
 C24 #13    0.280    C25 #14    0.000    C26 #15    0.280    H141 #16   0.000
 H142 #17   0.000    H151 #18   0.000    H152 #19   0.000    H161 #20   0.000
 H162 #21   0.000    H241 #22   0.000    H242 #23   0.000    H251 #24   0.000
 H252 #25   0.000    H261 #26   0.000    H262 #27   0.000
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 P1 #1      0.000    P2 #2      0.000    O2 #3      0.000    O11 #4     0.000
 O13 #5     0.000    O14 #6     0.000    C14 #7     0.000    C15 #8     0.000
 C16 #9     0.000    O21 #10    0.000    O23 #11    0.000    O24 #12    0.000
 C24 #13    0.000    C25 #14    0.000    C26 #15    0.000    H141 #16   0.000
 H142 #17   0.000    H151 #18   0.000    H152 #19   0.000    H161 #20   0.000
 H162 #21   0.000    H241 #22   0.000    H242 #23   0.000    H251 #24   0.000
 H252 #25   0.000    H261 #26   0.000    H262 #27   0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)   -244.65194
 
 Bond Stretching          2.36936
 Angle Bending           12.07376
 Out-of-Plane Bending     0.00000
 Stretch-Bend            -1.73936
 Bond Torsion
     Rotatable Bonds      0.10320
     Ring Bonds          -5.04597
     Total Torsion       -4.94277
 Nonbonded
     vdW Repulsion       31.34364
     vdW Attraction     -24.15036
     Net vdW              7.19328
 Electrostatic         -259.60622
 
     RMS gradient =  1.39E-02 Kcal/A
 OPTIMOL>  # anal
 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      O2 #3         25    6     0      1.592    1.630   -0.038     0.598     5.243
 P1 #1      O11 #4        25    6     0      1.606    1.630   -0.024     0.235     5.243
 P1 #1      O13 #5        25    6     0      1.614    1.630   -0.016     0.096     5.243
 P1 #1      O14 #6        25   32     0      1.494    1.510   -0.016     0.155     8.296
 P2 #2      O2 #3         25    6     0      1.592    1.630   -0.038     0.597     5.243
 P2 #2      O21 #10       25    6     0      1.614    1.630   -0.016     0.095     5.243
 P2 #2      O23 #11       25    6     0      1.606    1.630   -0.024     0.234     5.243
 P2 #2      O24 #12       25   32     0      1.494    1.510   -0.016     0.155     8.296
 O11 #4     C16 #9         6    1     0      1.415    1.418   -0.003     0.003     5.047
 O13 #5     C14 #7         6    1     0      1.416    1.418   -0.002     0.002     5.047
 C14 #7     C15 #8         1    1     0      1.520    1.508    0.012     0.045     4.258
 C14 #7     H141 #16       1    5     0      1.095    1.093    0.002     0.002     4.766
 C14 #7     H142 #17       1    5     0      1.094    1.093    0.001     0.001     4.766
 C15 #8     C16 #9         1    1     0      1.520    1.508    0.012     0.043     4.258
 C15 #8     H151 #18       1    5     0      1.095    1.093    0.002     0.001     4.766
 C15 #8     H152 #19       1    5     0      1.097    1.093    0.004     0.005     4.766
 C16 #9     H161 #20       1    5     0      1.094    1.093    0.001     0.001     4.766
 C16 #9     H162 #21       1    5     0      1.095    1.093    0.002     0.001     4.766
 O21 #10    C26 #15        6    1     0      1.416    1.418   -0.002     0.002     5.047
 O23 #11    C24 #13        6    1     0      1.415    1.418   -0.003     0.003     5.047
 C24 #13    C25 #14        1    1     0      1.520    1.508    0.012     0.043     4.258
 C24 #13    H241 #22       1    5     0      1.094    1.093    0.001     0.001     4.766
 C24 #13    H242 #23       1    5     0      1.095    1.093    0.002     0.001     4.766
 C25 #14    C26 #15        1    1     0      1.520    1.508    0.012     0.045     4.258
 C25 #14    H251 #24       1    5     0      1.094    1.093    0.001     0.001     4.766
 C25 #14    H252 #25       1    5     0      1.097    1.093    0.004     0.005     4.766
 C26 #15    H261 #26       1    5     0      1.095    1.093    0.002     0.002     4.766
 C26 #15    H262 #27       1    5     0      1.094    1.093    0.001     0.001     4.766

      TOTAL BOND STRAIN ENERGY =     2.3694


 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
 -------------------------------------------------------------------------------------------------
 O2   P1 #1      O11    6   25    6    0     106.072     99.311      6.761      1.689      1.769
 O2   P1 #1      O13    6   25    6    0     102.865     99.311      3.554      0.478      1.769
 O2   P1 #1      O14    6   25   32    0     114.706    109.688      5.018      0.799      1.501
 O11  P1 #1      O13    6   25    6    0     102.578     99.311      3.267      0.404      1.769
 O11  P1 #1      O14    6   25   32    0     115.739    109.688      6.051      1.154      1.501
 O13  P1 #1      O14    6   25   32    0     113.390    109.688      3.702      0.439      1.501
 O2   P2 #2      O21    6   25    6    0     102.863     99.311      3.552      0.477      1.769
 O2   P2 #2      O23    6   25    6    0     106.073     99.311      6.762      1.689      1.769
 O2   P2 #2      O24    6   25   32    0     114.706    109.688      5.018      0.800      1.501
 O21  P2 #2      O23    6   25    6    0     102.579     99.311      3.268      0.405      1.769
 O21  P2 #2      O24    6   25   32    0     113.391    109.688      3.703      0.440      1.501
 O23  P2 #2      O24    6   25   32    0     115.738    109.688      6.050      1.153      1.501
 P1   O2 #3      P2    25    6   25    0     122.906    129.375     -6.469      0.745      0.777
 P1   O11 #4     C16   25    6    1    0     118.215    115.581      2.634      0.164      1.095
 P1   O13 #5     C14   25    6    1    0     117.682    115.581      2.101      0.104      1.095
 O13  C14 #7     C15    6    1    1    0     110.507    108.133      2.374      0.121      0.992
 O13  C14 #7     H141   6    1    5    0     109.369    108.577      0.792      0.011      0.781
 O13  C14 #7     H142   6    1    5    0     107.939    108.577     -0.638      0.007      0.781
 C15  C14 #7     H141   1    1    5    0     111.346    110.549      0.797      0.009      0.636
 C15  C14 #7     H142   1    1    5    0     109.949    110.549     -0.600      0.005      0.636
 H141 C14 #7     H142   5    1    5    0     107.626    108.836     -1.210      0.017      0.516
 C14  C15 #8     C16    1    1    1    0     110.390    109.608      0.782      0.011      0.851
 C14  C15 #8     H151   1    1    5    0     110.414    110.549     -0.135      0.000      0.636
 C14  C15 #8     H152   1    1    5    0     108.591    110.549     -1.958      0.054      0.636
 C16  C15 #8     H151   1    1    5    0     110.408    110.549     -0.141      0.000      0.636
 C16  C15 #8     H152   1    1    5    0     108.603    110.549     -1.946      0.054      0.636
 H151 C15 #8     H152   5    1    5    0     108.371    108.836     -0.465      0.002      0.516
 O11  C16 #9     C15    6    1    1    0     110.242    108.133      2.109      0.095      0.992
 O11  C16 #9     H161   6    1    5    0     108.025    108.577     -0.552      0.005      0.781
 O11  C16 #9     H162   6    1    5    0     109.616    108.577      1.039      0.018      0.781
 C15  C16 #9     H161   1    1    5    0     110.050    110.549     -0.499      0.003      0.636
 C15  C16 #9     H162   1    1    5    0     111.123    110.549      0.574      0.005      0.636
 H161 C16 #9     H162   5    1    5    0     107.699    108.836     -1.137      0.015      0.516
 P2   O21 #10    C26   25    6    1    0     117.681    115.581      2.100      0.104      1.095
 P2   O23 #11    C24   25    6    1    0     118.215    115.581      2.634      0.163      1.095
 O23  C24 #13    C25    6    1    1    0     110.244    108.133      2.111      0.095      0.992
 O23  C24 #13    H241   6    1    5    0     108.027    108.577     -0.550      0.005      0.781
 O23  C24 #13    H242   6    1    5    0     109.616    108.577      1.039      0.018      0.781
 C25  C24 #13    H241   1    1    5    0     110.050    110.549     -0.499      0.003      0.636
 C25  C24 #13    H242   1    1    5    0     111.117    110.549      0.568      0.004      0.636
 H241 C24 #13    H242   5    1    5    0     107.702    108.836     -1.134      0.015      0.516
 C24  C25 #14    C26    1    1    1    0     110.392    109.608      0.784      0.011      0.851
 C24  C25 #14    H251   1    1    5    0     110.411    110.549     -0.138      0.000      0.636
 C24  C25 #14    H252   1    1    5    0     108.601    110.549     -1.948      0.054      0.636
 C26  C25 #14    H251   1    1    5    0     110.416    110.549     -0.133      0.000      0.636
 C26  C25 #14    H252   1    1    5    0     108.589    110.549     -1.960      0.054      0.636
 H251 C25 #14    H252   5    1    5    0     108.368    108.836     -0.468      0.002      0.516
 O21  C26 #15    C25    6    1    1    0     110.507    108.133      2.374      0.120      0.992
 O21  C26 #15    H261   6    1    5    0     109.368    108.577      0.791      0.011      0.781
 O21  C26 #15    H262   6    1    5    0     107.938    108.577     -0.639      0.007      0.781
 C25  C26 #15    H261   1    1    5    0     111.344    110.549      0.795      0.009      0.636
 C25  C26 #15    H262   1    1    5    0     109.950    110.549     -0.599      0.005      0.636
 H261 C26 #15    H262   5    1    5    0     107.630    108.836     -1.206      0.017      0.516

     TOTAL ANGLE STRAIN ENERGY =    12.0738


 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
 -------------------------------------------------------------------------------------------------
 O2   P1 #1      O11    6   25    6    0     106.072      6.761     -0.038     -0.195      0.300
 O11  P1 #1      O2     6   25    6    0     106.072      6.761     -0.024     -0.124      0.300
 O2   P1 #1      O13    6   25    6    0     102.865      3.554     -0.038     -0.103      0.300
 O13  P1 #1      O2     6   25    6    0     102.865      3.554     -0.016     -0.042      0.300
 O2   P1 #1      O14    6   25   32    0     114.706      5.018     -0.038     -0.145      0.300
 O14  P1 #1      O2    32   25    6    0     114.706      5.018     -0.016     -0.060      0.300
 O11  P1 #1      O13    6   25    6    0     102.578      3.267     -0.024     -0.060      0.300
 O13  P1 #1      O11    6   25    6    0     102.578      3.267     -0.016     -0.039      0.300
 O11  P1 #1      O14    6   25   32    0     115.739      6.051     -0.024     -0.111      0.300
 O14  P1 #1      O11   32   25    6    0     115.739      6.051     -0.016     -0.072      0.300
 O13  P1 #1      O14    6   25   32    0     113.390      3.702     -0.016     -0.044      0.300
 O14  P1 #1      O13   32   25    6    0     113.390      3.702     -0.016     -0.044      0.300
 O2   P2 #2      O21    6   25    6    0     102.863      3.552     -0.038     -0.102      0.300
 O21  P2 #2      O2     6   25    6    0     102.863      3.552     -0.016     -0.042      0.300
 O2   P2 #2      O23    6   25    6    0     106.073      6.762     -0.038     -0.195      0.300
 O23  P2 #2      O2     6   25    6    0     106.073      6.762     -0.024     -0.124      0.300
 O2   P2 #2      O24    6   25   32    0     114.706      5.018     -0.038     -0.145      0.300
 O24  P2 #2      O2    32   25    6    0     114.706      5.018     -0.016     -0.060      0.300
 O21  P2 #2      O23    6   25    6    0     102.579      3.268     -0.016     -0.038      0.300
 O23  P2 #2      O21    6   25    6    0     102.579      3.268     -0.024     -0.060      0.300
 O21  P2 #2      O24    6   25   32    0     113.391      3.703     -0.016     -0.044      0.300
 O24  P2 #2      O21   32   25    6    0     113.391      3.703     -0.016     -0.044      0.300
 O23  P2 #2      O24    6   25   32    0     115.738      6.050     -0.024     -0.111      0.300
 O24  P2 #2      O23   32   25    6    0     115.738      6.050     -0.016     -0.072      0.300
 P1   O2 #3      P2    25    6   25    0     122.906     -6.469     -0.038      0.311      0.500
 P2   O2 #3      P1    25    6   25    0     122.906     -6.469     -0.038      0.311      0.500
 P1   O11 #4     C16   25    6    1    0     118.215      2.634     -0.024     -0.081      0.500
 C16  O11 #4     P1     1    6   25    0     118.215      2.634     -0.003     -0.006      0.300
 P1   O13 #5     C14   25    6    1    0     117.682      2.101     -0.016     -0.041      0.500
 C14  O13 #5     P1     1    6   25    0     117.682      2.101     -0.002     -0.003      0.300
 O13  C14 #7     C15    6    1    1    0     110.507      2.374     -0.002     -0.005      0.417
 C15  C14 #7     O13    1    1    6    0     110.507      2.374      0.012      0.013      0.173
 O13  C14 #7     H141   6    1    5    0     109.369      0.792     -0.002     -0.002      0.436
 H141 C14 #7     O13    5    1    6    0     109.369      0.792      0.002      0.000      0.013
 O13  C14 #7     H142   6    1    5    0     107.939     -0.638     -0.002      0.001      0.436
 H142 C14 #7     O13    5    1    6    0     107.939     -0.638      0.001      0.000      0.013
 C15  C14 #7     H141   1    1    5    0     111.346      0.797      0.012      0.006      0.227
 H141 C14 #7     C15    5    1    1    0     111.346      0.797      0.002      0.000      0.070
 C15  C14 #7     H142   1    1    5    0     109.949     -0.600      0.012     -0.004      0.227
 H142 C14 #7     C15    5    1    1    0     109.949     -0.600      0.001      0.000      0.070
 H141 C14 #7     H142   5    1    5    0     107.626     -1.210      0.002     -0.001      0.115
 H142 C14 #7     H141   5    1    5    0     107.626     -1.210      0.001      0.000      0.115
 C14  C15 #8     C16    1    1    1    0     110.390      0.782      0.012      0.005      0.206
 C16  C15 #8     C14    1    1    1    0     110.390      0.782      0.012      0.005      0.206
 C14  C15 #8     H151   1    1    5    0     110.414     -0.135      0.012     -0.001      0.227
 H151 C15 #8     C14    5    1    1    0     110.414     -0.135      0.002      0.000      0.070
 C14  C15 #8     H152   1    1    5    0     108.591     -1.958      0.012     -0.014      0.227
 H152 C15 #8     C14    5    1    1    0     108.591     -1.958      0.004     -0.001      0.070
 C16  C15 #8     H151   1    1    5    0     110.408     -0.141      0.012     -0.001      0.227
 H151 C15 #8     C16    5    1    1    0     110.408     -0.141      0.002      0.000      0.070
 C16  C15 #8     H152   1    1    5    0     108.603     -1.946      0.012     -0.013      0.227
 H152 C15 #8     C16    5    1    1    0     108.603     -1.946      0.004     -0.001      0.070
 H151 C15 #8     H152   5    1    5    0     108.371     -0.465      0.002      0.000      0.115
 H152 C15 #8     H151   5    1    5    0     108.371     -0.465      0.004      0.000      0.115
 O11  C16 #9     C15    6    1    1    0     110.242      2.109     -0.003     -0.006      0.417
 C15  C16 #9     O11    1    1    6    0     110.242      2.109      0.012      0.011      0.173
 O11  C16 #9     H161   6    1    5    0     108.025     -0.552     -0.003      0.002      0.436
 H161 C16 #9     O11    5    1    6    0     108.025     -0.552      0.001      0.000      0.013
 O11  C16 #9     H162   6    1    5    0     109.616      1.039     -0.003     -0.003      0.436
 H162 C16 #9     O11    5    1    6    0     109.616      1.039      0.002      0.000      0.013
 C15  C16 #9     H161   1    1    5    0     110.050     -0.499      0.012     -0.003      0.227
 H161 C16 #9     C15    5    1    1    0     110.050     -0.499      0.001      0.000      0.070
 C15  C16 #9     H162   1    1    5    0     111.123      0.574      0.012      0.004      0.227
 H162 C16 #9     C15    5    1    1    0     111.123      0.574      0.002      0.000      0.070
 H161 C16 #9     H162   5    1    5    0     107.699     -1.137      0.001      0.000      0.115
 H162 C16 #9     H161   5    1    5    0     107.699     -1.137      0.002     -0.001      0.115
 P2   O21 #10    C26   25    6    1    0     117.681      2.100     -0.016     -0.041      0.500
 C26  O21 #10    P2     1    6   25    0     117.681      2.100     -0.002     -0.003      0.300
 P2   O23 #11    C24   25    6    1    0     118.215      2.634     -0.024     -0.080      0.500
 C24  O23 #11    P2     1    6   25    0     118.215      2.634     -0.003     -0.006      0.300
 O23  C24 #13    C25    6    1    1    0     110.244      2.111     -0.003     -0.006      0.417
 C25  C24 #13    O23    1    1    6    0     110.244      2.111      0.012      0.011      0.173
 O23  C24 #13    H241   6    1    5    0     108.027     -0.550     -0.003      0.002      0.436
 H241 C24 #13    O23    5    1    6    0     108.027     -0.550      0.001      0.000      0.013
 O23  C24 #13    H242   6    1    5    0     109.616      1.039     -0.003     -0.003      0.436
 H242 C24 #13    O23    5    1    6    0     109.616      1.039      0.002      0.000      0.013
 C25  C24 #13    H241   1    1    5    0     110.050     -0.499      0.012     -0.003      0.227
 H241 C24 #13    C25    5    1    1    0     110.050     -0.499      0.001      0.000      0.070
 C25  C24 #13    H242   1    1    5    0     111.117      0.568      0.012      0.004      0.227
 H242 C24 #13    C25    5    1    1    0     111.117      0.568      0.002      0.000      0.070
 H241 C24 #13    H242   5    1    5    0     107.702     -1.134      0.001      0.000      0.115
 H242 C24 #13    H241   5    1    5    0     107.702     -1.134      0.002     -0.001      0.115
 C24  C25 #14    C26    1    1    1    0     110.392      0.784      0.012      0.005      0.206
 C26  C25 #14    C24    1    1    1    0     110.392      0.784      0.012      0.005      0.206
 C24  C25 #14    H251   1    1    5    0     110.411     -0.138      0.012     -0.001      0.227
 H251 C25 #14    C24    5    1    1    0     110.411     -0.138      0.001      0.000      0.070
 C24  C25 #14    H252   1    1    5    0     108.601     -1.948      0.012     -0.013      0.227
 H252 C25 #14    C24    5    1    1    0     108.601     -1.948      0.004     -0.001      0.070
 C26  C25 #14    H251   1    1    5    0     110.416     -0.133      0.012     -0.001      0.227
 H251 C25 #14    C26    5    1    1    0     110.416     -0.133      0.001      0.000      0.070
 C26  C25 #14    H252   1    1    5    0     108.589     -1.960      0.012     -0.014      0.227
 H252 C25 #14    C26    5    1    1    0     108.589     -1.960      0.004     -0.001      0.070
 H251 C25 #14    H252   5    1    5    0     108.368     -0.468      0.001      0.000      0.115
 H252 C25 #14    H251   5    1    5    0     108.368     -0.468      0.004     -0.001      0.115
 O21  C26 #15    C25    6    1    1    0     110.507      2.374     -0.002     -0.005      0.417
 C25  C26 #15    O21    1    1    6    0     110.507      2.374      0.012      0.013      0.173
 O21  C26 #15    H261   6    1    5    0     109.368      0.791     -0.002     -0.002      0.436
 H261 C26 #15    O21    5    1    6    0     109.368      0.791      0.002      0.000      0.013
 O21  C26 #15    H262   6    1    5    0     107.938     -0.639     -0.002      0.001      0.436
 H262 C26 #15    O21    5    1    6    0     107.938     -0.639      0.001      0.000      0.013
 C25  C26 #15    H261   1    1    5    0     111.344      0.795      0.012      0.006      0.227
 H261 C26 #15    C25    5    1    1    0     111.344      0.795      0.002      0.000      0.070
 C25  C26 #15    H262   1    1    5    0     109.950     -0.599      0.012     -0.004      0.227
 H262 C26 #15    C25    5    1    1    0     109.950     -0.599      0.001      0.000      0.070
 H261 C26 #15    H262   5    1    5    0     107.630     -1.206      0.002     -0.001      0.115
 H262 C26 #15    H261   5    1    5    0     107.630     -1.206      0.001      0.000      0.115

     TOTAL STRETCH-BEND STRAIN ENERGY =    -1.7394


 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   O2 #3      P2 #2      O21      25   6  25   6     0     171.300     0.033   0.000   0.000   0.650
 P1   O2 #3      P2 #2      O23      25   6  25   6     0      63.946     0.007   0.000   0.000   0.650
 P1   O2 #3      P2 #2      O24      25   6  25  32     0     -65.105     0.012   0.000   0.000   0.650
 P1   O11 #4     C16 #9     C15      25   6   1   1     0      56.737     0.001   0.000   0.000   0.200
 P1   O11 #4     C16 #9     H161     25   6   1   5     0     177.019     0.000   0.000   0.000   0.061
 P1   O11 #4     C16 #9     H162     25   6   1   5     0     -65.891     0.001   0.000   0.000   0.061
 P1   O13 #5     C14 #7     C15      25   6   1   1     0     -56.616     0.002   0.000   0.000   0.200
 P1   O13 #5     C14 #7     H141     25   6   1   5     0      66.302     0.002   0.000   0.000   0.061
 P1   O13 #5     C14 #7     H142     25   6   1   5     0    -176.879     0.000   0.000   0.000   0.061
 P2   O2 #3      P1 #1      O11      25   6  25   6     0      63.946     0.007   0.000   0.000   0.650
 P2   O2 #3      P1 #1      O13      25   6  25   6     0     171.299     0.033   0.000   0.000   0.650
 P2   O2 #3      P1 #1      O14      25   6  25  32     0     -65.105     0.012   0.000   0.000   0.650
 P2   O21 #10    C26 #15    C25      25   6   1   1     0     -56.615     0.002   0.000   0.000   0.200
 P2   O21 #10    C26 #15    H261     25   6   1   5     0      66.300     0.002   0.000   0.000   0.061
 P2   O21 #10    C26 #15    H262     25   6   1   5     0    -176.878     0.000   0.000   0.000   0.061
 P2   O23 #11    C24 #13    C25      25   6   1   1     0      56.733     0.001   0.000   0.000   0.200
 P2   O23 #11    C24 #13    H241     25   6   1   5     0     177.018     0.000   0.000   0.000   0.061
 P2   O23 #11    C24 #13    H242     25   6   1   5     0     -65.888     0.001   0.000   0.000   0.061
 O2   P1 #1      O11 #4     C16       6  25   6   1     0      59.691     0.000   0.000   0.000   0.777
 O2   P1 #1      O13 #5     C14       6  25   6   1     0     -62.357     0.003   0.000   0.000   0.777
 O2   P2 #2      O21 #10    C26       6  25   6   1     0     -62.357     0.003   0.000   0.000   0.777
 O2   P2 #2      O23 #11    C24       6  25   6   1     0      59.691     0.000   0.000   0.000   0.777
 O11  P1 #1      O13 #5     C14       6  25   6   1     0      47.637     0.079   0.000   0.000   0.777
 O11  C16 #9     C15 #8     C14       6   1   1   1     0     -58.310     0.748  -0.688   1.757   0.477
 O11  C16 #9     C15 #8     H151      6   1   1   5     0     179.324     0.000  -0.654   1.072   0.279
 O11  C16 #9     C15 #8     H152      6   1   1   5     0      60.636     0.327  -0.654   1.072   0.279
 O13  P1 #1      O11 #4     C16       6  25   6   1     0     -47.868     0.076   0.000   0.000   0.777
 O13  C14 #7     C15 #8     C16       6   1   1   1     0      58.546     0.756  -0.688   1.757   0.477
 O13  C14 #7     C15 #8     H151      6   1   1   5     0    -179.092     0.000  -0.654   1.072   0.279
 O13  C14 #7     C15 #8     H152      6   1   1   5     0     -60.407     0.322  -0.654   1.072   0.279
 O14  P1 #1      O11 #4     C16      32  25   6   1     0    -171.863     0.052   1.205   0.914   0.612
 O14  P1 #1      O13 #5     C14      32  25   6   1     0     173.179     0.036   1.205   0.914   0.612
 C14  C15 #8     C16 #9     H161      1   1   1   5     0    -177.365     0.000   0.639  -0.630   0.264
 C14  C15 #8     C16 #9     H162      1   1   1   5     0      63.429    -0.039   0.639  -0.630   0.264
 C16  C15 #8     C14 #7     H141      1   1   1   5     0     -63.212    -0.037   0.639  -0.630   0.264
 C16  C15 #8     C14 #7     H142      1   1   1   5     0     177.597     0.000   0.639  -0.630   0.264
 O21  P2 #2      O23 #11    C24       6  25   6   1     0     -47.867     0.076   0.000   0.000   0.777
 O21  C26 #15    C25 #14    C24       6   1   1   1     0      58.544     0.756  -0.688   1.757   0.477
 O21  C26 #15    C25 #14    H251      6   1   1   5     0    -179.088     0.000  -0.654   1.072   0.279
 O21  C26 #15    C25 #14    H252      6   1   1   5     0     -60.407     0.322  -0.654   1.072   0.279
 O23  P2 #2      O21 #10    C26       6  25   6   1     0      47.637     0.079   0.000   0.000   0.777
 O23  C24 #13    C25 #14    C26       6   1   1   1     0     -58.307     0.748  -0.688   1.757   0.477
 O23  C24 #13    C25 #14    H251      6   1   1   5     0     179.322     0.000  -0.654   1.072   0.279
 O23  C24 #13    C25 #14    H252      6   1   1   5     0      60.637     0.327  -0.654   1.072   0.279
 O24  P2 #2      O21 #10    C26      32  25   6   1     0     173.179     0.036   1.205   0.914   0.612
 O24  P2 #2      O23 #11    C24      32  25   6   1     0    -171.864     0.052   1.205   0.914   0.612
 C24  C25 #14    C26 #15    H261      1   1   1   5     0     -63.212    -0.037   0.639  -0.630   0.264
 C24  C25 #14    C26 #15    H262      1   1   1   5     0     177.594     0.000   0.639  -0.630   0.264
 C26  C25 #14    C24 #13    H241      1   1   1   5     0    -177.367     0.000   0.639  -0.630   0.264
 C26  C25 #14    C24 #13    H242      1   1   1   5     0      63.429    -0.039   0.639  -0.630   0.264
 H141 C14 #7     C15 #8     H151      5   1   1   5     0      59.150    -0.807   0.284  -1.386   0.314
 H141 C14 #7     C15 #8     H152      5   1   1   5     0     177.835    -0.001   0.284  -1.386   0.314
 H142 C14 #7     C15 #8     H151      5   1   1   5     0     -60.041    -0.827   0.284  -1.386   0.314
 H142 C14 #7     C15 #8     H152      5   1   1   5     0      58.644    -0.794   0.284  -1.386   0.314
 H151 C15 #8     C16 #9     H161      5   1   1   5     0      60.269    -0.833   0.284  -1.386   0.314
 H151 C15 #8     C16 #9     H162      5   1   1   5     0     -58.937    -0.801   0.284  -1.386   0.314
 H152 C15 #8     C16 #9     H161      5   1   1   5     0     -58.420    -0.789   0.284  -1.386   0.314
 H152 C15 #8     C16 #9     H162      5   1   1   5     0    -177.625    -0.001   0.284  -1.386   0.314
 H241 C24 #13    C25 #14    H251      5   1   1   5     0      60.262    -0.833   0.284  -1.386   0.314
 H241 C24 #13    C25 #14    H252      5   1   1   5     0     -58.423    -0.789   0.284  -1.386   0.314
 H242 C24 #13    C25 #14    H251      5   1   1   5     0     -58.942    -0.802   0.284  -1.386   0.314
 H242 C24 #13    C25 #14    H252      5   1   1   5     0    -177.627    -0.001   0.284  -1.386   0.314
 H251 C25 #14    C26 #15    H261      5   1   1   5     0      59.157    -0.807   0.284  -1.386   0.314
 H251 C25 #14    C26 #15    H262      5   1   1   5     0     -60.037    -0.827   0.284  -1.386   0.314
 H252 C25 #14    C26 #15    H261      5   1   1   5     0     177.838    -0.001   0.284  -1.386   0.314
 H252 C25 #14    C26 #15    H262      5   1   1   5     0      58.644    -0.794   0.284  -1.386   0.314

   TOTAL TORSION STRAIN ENERGY =    -4.9428


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

     TOTAL    VDWAALS     REP      ATTR    ELECTRO   TORSION
  -252.310     7.193    31.344   -24.150  -259.606     0.103

 SIGNIFICANT NONBONDED INTERACTIONS:

     ATOM  PAIR           R       VDW      EREP    EATTR      EQ     R*    EPS

 O11 #4     P2 #2       3.282   -0.032    0.523   -0.554  -62.363  3.651  0.138 
 O13 #5     P2 #2       4.043   -0.105    0.037   -0.142  -50.760  3.651  0.138 
 O14 #6     P2 #2       3.405   -0.093    0.369   -0.462  -76.379  3.679  0.139 
 C14 #7     P2 #2       4.472   -0.079    0.018   -0.097   31.122  3.842  0.131 
 C14 #7     O2 #3       3.012    0.414    0.998   -0.584  -12.352  3.771  0.068 
 C14 #7     O11 #4      2.873    0.855    1.647   -0.791  -13.150  3.771  0.068 
 C14 #7     O14 #6      3.883   -0.067    0.051   -0.119  -12.412  3.795  0.069 
 C15 #8     P1 #1       3.019    1.048    2.300   -1.252    0.000  3.842  0.131 
 C15 #8     O2 #3       3.633   -0.064    0.109   -0.173    0.000  3.771  0.068 
 C15 #8     O14 #6      4.338   -0.045    0.012   -0.057    0.000  3.795  0.069 
 C16 #9     P2 #2       3.806   -0.131    0.148   -0.279   36.497  3.842  0.131 
 C16 #9     O2 #3       3.057    0.319    0.850   -0.531  -12.176  3.771  0.068 
 C16 #9     O13 #5      2.881    0.824    1.601   -0.778  -13.116  3.771  0.068 
 C16 #9     O14 #6      3.903   -0.067    0.048   -0.115  -12.348  3.795  0.069 
 O21 #10    P1 #1       4.043   -0.105    0.037   -0.142  -50.760  3.651  0.138 
 O23 #11    P1 #1       3.282   -0.032    0.522   -0.554  -62.363  3.651  0.138 
 O23 #11    O11 #4      4.033   -0.052    0.015   -0.067   24.708  3.558  0.076 
 O23 #11    O14 #6      3.142    0.033    0.395   -0.362   40.135  3.590  0.076 
 O24 #12    P1 #1       3.405   -0.093    0.369   -0.462  -76.378  3.679  0.139 
 O24 #12    O11 #4      3.142    0.033    0.395   -0.362   40.135  3.590  0.076 
 O24 #12    O14 #6      4.156   -0.049    0.013   -0.062   38.690  3.620  0.076 
 O24 #12    C16 #9      3.428   -0.022    0.245   -0.268  -18.713  3.795  0.069 
 C24 #13    P1 #1       3.806   -0.131    0.148   -0.279   36.497  3.842  0.131 
 C24 #13    O2 #3       3.057    0.319    0.850   -0.531  -12.176  3.771  0.068 
 C24 #13    O14 #6      3.428   -0.022    0.246   -0.268  -18.713  3.795  0.069 
 C24 #13    O21 #10     2.881    0.824    1.601   -0.777  -13.115  3.771  0.068 
 C24 #13    O24 #12     3.903   -0.067    0.048   -0.115  -12.348  3.795  0.069 
 C25 #14    P2 #2       3.019    1.048    2.300   -1.252    0.000  3.842  0.131 
 C25 #14    O2 #3       3.633   -0.064    0.109   -0.173    0.000  3.771  0.068 
 C25 #14    O24 #12     4.338   -0.045    0.012   -0.057    0.000  3.795  0.069 
 C26 #15    P1 #1       4.472   -0.079    0.018   -0.097   31.122  3.842  0.131 
 C26 #15    O2 #3       3.012    0.414    0.998   -0.584  -12.352  3.771  0.068 
 C26 #15    O23 #11     2.873    0.855    1.646   -0.791  -13.150  3.771  0.068 
 C26 #15    O24 #12     3.883   -0.067    0.051   -0.119  -12.411  3.795  0.069 
 H141 #16   P1 #1       2.884    0.146    0.534   -0.387    0.000  3.449  0.061 
 H141 #16   O2 #3       2.679    0.185    0.472   -0.287    0.000  3.325  0.035 
 H141 #16   O11 #4      3.287   -0.035    0.041   -0.076    0.000  3.325  0.035 
 H141 #16   C16 #9      2.785    0.283    0.579   -0.296    0.000  3.599  0.028 
 H142 #17   P1 #1       3.516   -0.060    0.047   -0.107    0.000  3.449  0.061 
 H142 #17   C16 #9      3.448   -0.026    0.048   -0.074    0.000  3.599  0.028 
 H151 #18   O11 #4      3.355   -0.035    0.031   -0.067    0.000  3.325  0.035 
 H151 #18   O13 #5      3.359   -0.035    0.031   -0.066    0.000  3.325  0.035 
 H151 #18   H141 #16    2.513    0.039    0.167   -0.128    0.000  2.970  0.022 
 H151 #18   H142 #17    2.497    0.046    0.179   -0.133    0.000  2.970  0.022 
 H152 #19   P1 #1       3.345   -0.059    0.089   -0.148    0.000  3.449  0.061 
 H152 #19   O11 #4      2.656    0.214    0.517   -0.303    0.000  3.325  0.035 
 H152 #19   O13 #5      2.660    0.210    0.510   -0.300    0.000  3.325  0.035 
 H152 #19   H141 #16    3.064   -0.021    0.014   -0.035    0.000  2.970  0.022 
 H152 #19   H142 #17    2.461    0.064    0.211   -0.146    0.000  2.970  0.022 
 H161 #20   P1 #1       3.513   -0.060    0.048   -0.107    0.000  3.449  0.061 
 H161 #20   C14 #7      3.449   -0.026    0.048   -0.074    0.000  3.599  0.028 
 H161 #20   H151 #18    2.499    0.045    0.177   -0.132    0.000  2.970  0.022 
 H161 #20   H152 #19    2.461    0.065    0.211   -0.146    0.000  2.970  0.022 
 H162 #21   P1 #1       2.887    0.144    0.529   -0.385    0.000  3.449  0.061 
 H162 #21   P2 #2       3.249   -0.050    0.129   -0.179    0.000  3.449  0.061 
 H162 #21   O2 #3       2.735    0.124    0.375   -0.251    0.000  3.325  0.035 
 H162 #21   O13 #5      3.295   -0.035    0.040   -0.075    0.000  3.325  0.035 
 H162 #21   C14 #7      2.783    0.286    0.583   -0.297    0.000  3.599  0.028 
 H162 #21   O24 #12     2.793    0.102    0.334   -0.233    0.000  3.368  0.034 
 H162 #21   H141 #16    2.625    0.003    0.100   -0.097    0.000  2.970  0.022 
 H162 #21   H151 #18    2.507    0.041    0.171   -0.130    0.000  2.970  0.022 
 H162 #21   H152 #19    3.061   -0.021    0.015   -0.035    0.000  2.970  0.022 
 H241 #22   P2 #2       3.513   -0.060    0.048   -0.107    0.000  3.449  0.061 
 H241 #22   C26 #15     3.449   -0.026    0.048   -0.074    0.000  3.599  0.028 
 H242 #23   P1 #1       3.249   -0.050    0.129   -0.179    0.000  3.449  0.061 
 H242 #23   P2 #2       2.887    0.144    0.529   -0.385    0.000  3.449  0.061 
 H242 #23   O2 #3       2.735    0.124    0.375   -0.251    0.000  3.325  0.035 
 H242 #23   O14 #6      2.793    0.102    0.334   -0.233    0.000  3.368  0.034 
 H242 #23   O21 #10     3.295   -0.035    0.040   -0.075    0.000  3.325  0.035 
 H242 #23   C26 #15     2.783    0.286    0.583   -0.297    0.000  3.599  0.028 
 H251 #24   O21 #10     3.359   -0.035    0.031   -0.066    0.000  3.325  0.035 
 H251 #24   O23 #11     3.355   -0.035    0.031   -0.067    0.000  3.325  0.035 
 H251 #24   H241 #22    2.499    0.045    0.177   -0.132    0.000  2.970  0.022 
 H251 #24   H242 #23    2.507    0.041    0.171   -0.130    0.000  2.970  0.022 
 H252 #25   P2 #2       3.345   -0.059    0.089   -0.148    0.000  3.449  0.061 
 H252 #25   O21 #10     2.660    0.210    0.510   -0.300    0.000  3.325  0.035 
 H252 #25   O23 #11     2.657    0.214    0.517   -0.303    0.000  3.325  0.035 
 H252 #25   H241 #22    2.461    0.065    0.211   -0.146    0.000  2.970  0.022 
 H252 #25   H242 #23    3.061   -0.021    0.015   -0.035    0.000  2.970  0.022 
 H261 #26   P2 #2       2.884    0.146    0.534   -0.387    0.000  3.449  0.061 
 H261 #26   O2 #3       2.679    0.185    0.472   -0.287    0.000  3.325  0.035 
 H261 #26   O23 #11     3.287   -0.035    0.041   -0.076    0.000  3.325  0.035 
 H261 #26   C24 #13     2.785    0.283    0.579   -0.296    0.000  3.599  0.028 
 H261 #26   H242 #23    2.624    0.003    0.100   -0.097    0.000  2.970  0.022 
 H261 #26   H251 #24    2.513    0.039    0.167   -0.128    0.000  2.970  0.022 
 H261 #26   H252 #25    3.064   -0.021    0.014   -0.035    0.000  2.970  0.022 
 H262 #27   P2 #2       3.516   -0.060    0.047   -0.107    0.000  3.449  0.061 
 H262 #27   C24 #13     3.448   -0.026    0.048   -0.074    0.000  3.599  0.028 
 H262 #27   H251 #24    2.497    0.046    0.179   -0.133    0.000  2.970  0.022 
 H262 #27   H252 #25    2.461    0.064    0.211   -0.146    0.000  2.970  0.022 
 OPTIMOL-ANALYZE>  #  
 EXITING FROM ANALYZE
 OPTIMOL>  #  
 OPTIMOL>  # recycle
 OPTIMOL>  # read next


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

 New Subject Molecule:
                                                                       9832115521

 
 
 New Structure Name/Conformational Index: DAZVEF

 RING  1 HAS   4 SUBRINGS
  SUBRING           1 IS A 3-MEMBERED RING
  SUBRING           2 IS A 3-MEMBERED RING
  SUBRING           4 IS A 3-MEMBERED RING
 SUBRING  3 has  0 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>  # ty

 ATOM NAME  TYPE    ATOM NAME  TYPE    ATOM NAME   TYPE    ATOM NAME  TYPE  
 C1 #1         3    O1 #2         7    C2 #3        22    C3 #4        22
 C4 #5        22    C5 #6         3    O2 #7         7    C6 #8        22
 C7 #9        22    C8 #10       22    C9 #11        3    O3 #12        7
 C10 #13      22    C11 #14      22    C12 #15      22    H1 #16        5
 H2 #17        5    H3 #18        5    H4 #19        5    H5 #20        5
 H6 #21        5    H7 #22        5    H8 #23        5    H9 #24        5
 H10 #25       5    H11 #26       5    H12 #27       5
 OPTIMOL-LIST>  # symb

 ATOM NAME SYMBOL   ATOM NAME SYMBOL   ATOM NAME  SYMBOL   ATOM NAME SYMBOL 
 C1 #1       C=OR   O1 #2       O=CR   C2 #3       CR3R   C3 #4       CR3R
 C4 #5       CR3R   C5 #6       C=OR   O2 #7       O=CR   C6 #8       CR3R
 C7 #9       CR3R   C8 #10      CR3R   C9 #11      C=OR   O3 #12      O=CR
 C10 #13     CR3R   C11 #14     CR3R   C12 #15     CR3R   H1 #16      HC  
 H2 #17      HC     H3 #18      HC     H4 #19      HC     H5 #20      HC  
 H6 #21      HC     H7 #22      HC     H8 #23      HC     H9 #24      HC  
 H10 #25     HC     H11 #26     HC     H12 #27     HC  
 OPTIMOL-LIST>  # char

   ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE      ATOM    CHARGE

 C1 #1      0.570    O1 #2     -0.570    C2 #3      0.000    C3 #4     -0.200
 C4 #5     -0.200    C5 #6      0.570    O2 #7     -0.570    C6 #8      0.000
 C7 #9     -0.200    C8 #10    -0.200    C9 #11     0.570    O3 #12    -0.570
 C10 #13    0.000    C11 #14   -0.200    C12 #15   -0.200    H1 #16     0.100
 H2 #17     0.100    H3 #18     0.100    H4 #19     0.100    H5 #20     0.100
 H6 #21     0.100    H7 #22     0.100    H8 #23     0.100    H9 #24     0.100
 H10 #25    0.100    H11 #26    0.100    H12 #27    0.100
 OPTIMOL-LIST>  # fchar

   ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE      ATOM   FCHARGE

 C1 #1      0.000    O1 #2      0.000    C2 #3      0.000    C3 #4      0.000
 C4 #5      0.000    C5 #6      0.000    O2 #7      0.000    C6 #8      0.000
 C7 #9      0.000    C8 #10     0.000    C9 #11     0.000    O3 #12     0.000
 C10 #13    0.000    C11 #14    0.000    C12 #15    0.000    H1 #16     0.000
 H2 #17     0.000    H3 #18     0.000    H4 #19     0.000    H5 #20     0.000
 H6 #21     0.000    H7 #22     0.000    H8 #23     0.000    H9 #24     0.000
 H10 #25    0.000    H11 #26    0.000    H12 #27    0.000
 OPTIMOL-LIST>  #  
 EXITING FROM LIST
 OPTIMOL>  # energy gradient
 
 Total ENERGY (Kcal)     69.37451
 
 Bond Stretching          3.49487
 Angle Bending            3.79223
 Out-of-Plane Bending     0.03067
 Stretch-Bend            -1.88073
 Bond Torsion
     Rotatable Bonds      0.00000
     Ring Bonds          20.73450
     Total Torsion       20.73450
 Nonbonded
     vdW Repulsion       37.86937
     vdW Attraction     -24.97957
     Net vdW             12.88981
 Electrostatic           30.31317
 
     RMS gradient =  2.65E-02 Kcal/A
 OPTIMOL>  # anal
 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      O1 #2          3    7     0      1.225    1.222    0.003     0.007    12.950
 C1 #1      C2 #3          3   22     0      1.500    1.465    0.035     0.381     4.593
 C1 #1      C10 #13        3   22     0      1.497    1.465    0.032     0.316     4.593
 C2 #3      C3 #4         22   22     0      1.528    1.499    0.029     0.229     3.969
 C2 #3      C4 #5         22   22     0      1.528    1.499    0.029     0.224     3.969
 C2 #3      C5 #6         22    3     0      1.498    1.465    0.033     0.336     4.593
 C3 #4      C4 #5         22   22     0      1.499    1.499    0.000     0.000     3.969
 C3 #4      H1 #16        22    5     0      1.085    1.082    0.003     0.004     5.191
 C3 #4      H2 #17        22    5     0      1.085    1.082    0.003     0.004     5.191
 C4 #5      H3 #18        22    5     0      1.085    1.082    0.003     0.003     5.191
 C4 #5      H4 #19        22    5     0      1.085    1.082    0.003     0.004     5.191
 C5 #6      O2 #7          3    7     0      1.224    1.222    0.002     0.004    12.950
 C5 #6      C6 #8          3   22     0      1.498    1.465    0.033     0.337     4.593
 C6 #8      C7 #9         22   22     0      1.528    1.499    0.029     0.229     3.969
 C6 #8      C8 #10        22   22     0      1.528    1.499    0.029     0.225     3.969
 C6 #8      C9 #11        22    3     0      1.500    1.465    0.035     0.382     4.593
 C7 #9      C8 #10        22   22     0      1.499    1.499    0.000     0.000     3.969
 C7 #9      H5 #20        22    5     0      1.085    1.082    0.003     0.004     5.191
 C7 #9      H6 #21        22    5     0      1.085    1.082    0.003     0.004     5.191
 C8 #10     H7 #22        22    5     0      1.085    1.082    0.003     0.003     5.191
 C8 #10     H8 #23        22    5     0      1.085    1.082    0.003     0.004     5.191
 C9 #11     O3 #12         3    7     0      1.225    1.222    0.003     0.007    12.950
 C9 #11     C10 #13        3   22     0      1.497    1.465    0.032     0.316     4.593
 C10 #13    C11 #14       22   22     0      1.528    1.499    0.029     0.225     3.969
 C10 #13    C12 #15       22   22     0      1.528    1.499    0.029     0.230     3.969
 C11 #14    C12 #15       22   22     0      1.497    1.499   -0.002     0.002     3.969
 C11 #14    H9 #24        22    5     0      1.085    1.082    0.003     0.004     5.191
 C11 #14    H10 #25       22    5     0      1.085    1.082    0.003     0.004     5.191
 C12 #15    H11 #26       22    5     0      1.085    1.082    0.003     0.004     5.191
 C12 #15    H12 #27       22    5     0      1.085    1.082    0.003     0.004     5.191

      TOTAL BOND STRAIN ENERGY =     3.4949


 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 #1      C2     7    3   22    0     122.097    121.851      0.246      0.001      1.093
 O1   C1 #1      C10    7    3   22    0     121.982    121.851      0.131      0.000      1.093
 C2   C1 #1      C10   22    3   22    0     115.916    115.334      0.582      0.007      0.932
 C1   C2 #3      C3     3   22   22    0     117.407    119.252     -1.845      0.065      0.861
 C1   C2 #3      C4     3   22   22    0     117.677    119.252     -1.575      0.047      0.861
 C1   C2 #3      C5     3   22    3    0     116.206    122.977     -6.771      0.862      0.819
 C3   C2 #3      C4    22   22   22    3      58.728     60.000     -1.272      0.006      0.171
 C3   C2 #3      C5    22   22    3    0     118.196    119.252     -1.056      0.021      0.861
 C4   C2 #3      C5    22   22    3    0     116.375    119.252     -2.877      0.159      0.861
 C2   C3 #4      C4    22   22   22    3      60.627     60.000      0.627      0.001      0.171
 C2   C3 #4      H1    22   22    5    0     118.580    117.875      0.705      0.006      0.583
 C2   C3 #4      H2    22   22    5    0     118.754    117.875      0.879      0.010      0.583
 C4   C3 #4      H1    22   22    5    0     117.780    117.875     -0.095      0.000      0.583
 C4   C3 #4      H2    22   22    5    0     117.950    117.875      0.075      0.000      0.583
 H1   C3 #4      H2     5   22    5    0     113.446    114.938     -1.492      0.012      0.242
 C2   C4 #5      C3    22   22   22    3      60.645     60.000      0.645      0.002      0.171
 C2   C4 #5      H3    22   22    5    0     118.777    117.875      0.902      0.010      0.583
 C2   C4 #5      H4    22   22    5    0     118.631    117.875      0.756      0.007      0.583
 C3   C4 #5      H3    22   22    5    0     117.460    117.875     -0.415      0.002      0.583
 C3   C4 #5      H4    22   22    5    0     117.561    117.875     -0.314      0.001      0.583
 H3   C4 #5      H4     5   22    5    0     113.805    114.938     -1.133      0.007      0.242
 C2   C5 #6      O2    22    3    7    0     122.223    121.851      0.372      0.003      1.093
 C2   C5 #6      C6    22    3   22    0     115.538    115.334      0.204      0.001      0.932
 O2   C5 #6      C6     7    3   22    0     122.212    121.851      0.361      0.003      1.093
 C5   C6 #8      C7     3   22   22    0     118.199    119.252     -1.053      0.021      0.861
 C5   C6 #8      C8     3   22   22    0     116.379    119.252     -2.873      0.159      0.861
 C5   C6 #8      C9     3   22    3    0     116.203    122.977     -6.774      0.863      0.819
 C7   C6 #8      C8    22   22   22    3      58.728     60.000     -1.272      0.006      0.171
 C7   C6 #8      C9    22   22    3    0     117.408    119.252     -1.844      0.065      0.861
 C8   C6 #8      C9    22   22    3    0     117.675    119.252     -1.577      0.047      0.861
 C6   C7 #9      C8    22   22   22    3      60.627     60.000      0.627      0.001      0.171
 C6   C7 #9      H5    22   22    5    0     118.751    117.875      0.876      0.010      0.583
 C6   C7 #9      H6    22   22    5    0     118.573    117.875      0.698      0.006      0.583
 C8   C7 #9      H5    22   22    5    0     117.952    117.875      0.077      0.000      0.583
 C8   C7 #9      H6    22   22    5    0     117.775    117.875     -0.100      0.000      0.583
 H5   C7 #9      H6     5   22    5    0     113.453    114.938     -1.485      0.012      0.242
 C6   C8 #10     C7    22   22   22    3      60.645     60.000      0.645      0.002      0.171
 C6   C8 #10     H7    22   22    5    0     118.770    117.875      0.895      0.010      0.583
 C6   C8 #10     H8    22   22    5    0     118.632    117.875      0.757      0.007      0.583
 C7   C8 #10     H7    22   22    5    0     117.458    117.875     -0.417      0.002      0.583
 C7   C8 #10     H8    22   22    5    0     117.569    117.875     -0.306      0.001      0.583
 H7   C8 #10     H8     5   22    5    0     113.806    114.938     -1.132      0.007      0.242
 C6   C9 #11     O3    22    3    7    0     122.100    121.851      0.249      0.001      1.093
 C6   C9 #11     C10   22    3   22    0     115.916    115.334      0.582      0.007      0.932
 O3   C9 #11     C10    7    3   22    0     121.980    121.851      0.129      0.000      1.093
 C1   C10 #13    C9     3   22    3    0     115.685    122.977     -7.292      1.003      0.819
 C1   C10 #13    C11    3   22   22    0     118.413    119.252     -0.839      0.013      0.861
 C1   C10 #13    C12    3   22   22    0     116.823    119.252     -2.429      0.113      0.861
 C9   C10 #13    C11    3   22   22    0     118.413    119.252     -0.839      0.013      0.861
 C9   C10 #13    C12    3   22   22    0     116.825    119.252     -2.427      0.113      0.861
 C11  C10 #13    C12   22   22   22    3      58.645     60.000     -1.355      0.007      0.171
 C10  C11 #14    C12   22   22   22    3      60.687     60.000      0.687      0.002      0.171
 C10  C11 #14    H9    22   22    5    0     118.589    117.875      0.714      0.006      0.583
 C10  C11 #14    H10   22   22    5    0     118.588    117.875      0.713      0.006      0.583
 C12  C11 #14    H9    22   22    5    0     118.091    117.875      0.216      0.001      0.583
 C12  C11 #14    H10   22   22    5    0     118.087    117.875      0.212      0.001      0.583
 H9   C11 #14    H10    5   22    5    0     113.255    114.938     -1.683      0.015      0.242
 C10  C12 #15    C11   22   22   22    3      60.668     60.000      0.668      0.002      0.171
 C10  C12 #15    H11   22   22    5    0     118.746    117.875      0.871      0.010      0.583
 C10  C12 #15    H12   22   22    5    0     118.743    117.875      0.868      0.010      0.583
 C11  C12 #15    H11   22   22    5    0     117.425    117.875     -0.450      0.003      0.583
 C11  C12 #15    H12   22   22    5    0     117.422    117.875     -0.453      0.003      0.583
 H11  C12 #15    H12    5   22    5    0     113.845    114.938     -1.093      0.006      0.242

     TOTAL ANGLE STRAIN ENERGY =     3.7922


 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 #1      C2     7    3   22    0     122.097      0.246      0.003      0.001      0.300
 C2   C1 #1      O1    22    3    7    0     122.097      0.246      0.035      0.007      0.300
 O1   C1 #1      C10    7    3   22    0     121.982      0.131      0.003      0.000      0.300
 C10  C1 #1      O1    22    3    7    0     121.982      0.131      0.032      0.003      0.300
 C2   C1 #1      C10   22    3   22    0     115.916      0.582      0.035      0.015      0.300
 C10  C1 #1      C2    22    3   22    0     115.916      0.582      0.032      0.014      0.300
 C1   C2 #3      C3     3   22   22    0     117.407     -1.845      0.035     -0.049      0.300
 C3   C2 #3      C1    22   22    3    0     117.407     -1.845      0.029     -0.041      0.300
 C1   C2 #3      C4     3   22   22    0     117.677     -1.575      0.035     -0.042      0.300
 C4   C2 #3      C1    22   22    3    0     117.677     -1.575      0.029     -0.034      0.300
 C1   C2 #3      C5     3   22    3    0     116.206     -6.771      0.035     -0.179      0.300
 C5   C2 #3      C1     3   22    3    0     116.206     -6.771      0.033     -0.168      0.300
 C3   C2 #3      C5    22   22    3    0     118.196     -1.056      0.029     -0.023      0.300
 C5   C2 #3      C3     3   22   22    0     118.196     -1.056      0.033     -0.026      0.300
 C4   C2 #3      C5    22   22    3    0     116.375     -2.877      0.029     -0.063      0.300
 C5   C2 #3      C4     3   22   22    0     116.375     -2.877      0.033     -0.071      0.300
 C2   C3 #4      H1    22   22    5    0     118.580      0.705      0.029      0.006      0.108
 H1   C3 #4      C2     5   22   22    0     118.580      0.705      0.003      0.001      0.181
 C2   C3 #4      H2    22   22    5    0     118.754      0.879      0.029      0.007      0.108
 H2   C3 #4      C2     5   22   22    0     118.754      0.879      0.003      0.001      0.181
 C4   C3 #4      H1    22   22    5    0     117.780     -0.095      0.000      0.000      0.108
 H1   C3 #4      C4     5   22   22    0     117.780     -0.095      0.003      0.000      0.181
 C4   C3 #4      H2    22   22    5    0     117.950      0.075      0.000      0.000      0.108
 H2   C3 #4      C4     5   22   22    0     117.950      0.075      0.003      0.000      0.181
 H1   C3 #4      H2     5   22    5    0     113.446     -1.492      0.003     -0.003      0.254
 H2   C3 #4      H1     5   22    5    0     113.446     -1.492      0.003     -0.003      0.254
 C2   C4 #5      H3    22   22    5    0     118.777      0.902      0.029      0.007      0.108
 H3   C4 #5      C2     5   22   22    0     118.777      0.902      0.003      0.001      0.181
 C2   C4 #5      H4    22   22    5    0     118.631      0.756      0.029      0.006      0.108
 H4   C4 #5      C2     5   22   22    0     118.631      0.756      0.003      0.001      0.181
 C3   C4 #5      H3    22   22    5    0     117.460     -0.415      0.000      0.000      0.108
 H3   C4 #5      C3     5   22   22    0     117.460     -0.415      0.003     -0.001      0.181
 C3   C4 #5      H4    22   22    5    0     117.561     -0.314      0.000      0.000      0.108
 H4   C4 #5      C3     5   22   22    0     117.561     -0.314      0.003      0.000      0.181
 H3   C4 #5      H4     5   22    5    0     113.805     -1.133      0.003     -0.002      0.254
 H4   C4 #5      H3     5   22    5    0     113.805     -1.133      0.003     -0.002      0.254
 C2   C5 #6      O2    22    3    7    0     122.223      0.372      0.033      0.009      0.300
 O2   C5 #6      C2     7    3   22    0     122.223      0.372      0.002      0.001      0.300
 C2   C5 #6      C6    22    3   22    0     115.538      0.204      0.033      0.005      0.300
 C6   C5 #6      C2    22    3   22    0     115.538      0.204      0.033      0.005      0.300
 O2   C5 #6      C6     7    3   22    0     122.212      0.361      0.002      0.001      0.300
 C6   C5 #6      O2    22    3    7    0     122.212      0.361      0.033      0.009      0.300
 C5   C6 #8      C7     3   22   22    0     118.199     -1.053      0.033     -0.026      0.300
 C7   C6 #8      C5    22   22    3    0     118.199     -1.053      0.029     -0.023      0.300
 C5   C6 #8      C8     3   22   22    0     116.379     -2.873      0.033     -0.071      0.300
 C8   C6 #8      C5    22   22    3    0     116.379     -2.873      0.029     -0.063      0.300
 C5   C6 #8      C9     3   22    3    0     116.203     -6.774      0.033     -0.169      0.300
 C9   C6 #8      C5     3   22    3    0     116.203     -6.774      0.035     -0.180      0.300
 C7   C6 #8      C9    22   22    3    0     117.408     -1.844      0.029     -0.040      0.300
 C9   C6 #8      C7     3   22   22    0     117.408     -1.844      0.035     -0.049      0.300
 C8   C6 #8      C9    22   22    3    0     117.675     -1.577      0.029     -0.034      0.300
 C9   C6 #8      C8     3   22   22    0     117.675     -1.577      0.035     -0.042      0.300
 C6   C7 #9      H5    22   22    5    0     118.751      0.876      0.029      0.007      0.108
 H5   C7 #9      C6     5   22   22    0     118.751      0.876      0.003      0.001      0.181
 C6   C7 #9      H6    22   22    5    0     118.573      0.698      0.029      0.006      0.108
 H6   C7 #9      C6     5   22   22    0     118.573      0.698      0.003      0.001      0.181
 C8   C7 #9      H5    22   22    5    0     117.952      0.077      0.000      0.000      0.108
 H5   C7 #9      C8     5   22   22    0     117.952      0.077      0.003      0.000      0.181
 C8   C7 #9      H6    22   22    5    0     117.775     -0.100      0.000      0.000      0.108
 H6   C7 #9      C8     5   22   22    0     117.775     -0.100      0.003      0.000      0.181
 H5   C7 #9      H6     5   22    5    0     113.453     -1.485      0.003     -0.003      0.254
 H6   C7 #9      H5     5   22    5    0     113.453     -1.485      0.003     -0.003      0.254
 C6   C8 #10     H7    22   22    5    0     118.770      0.895      0.029      0.007      0.108
 H7   C8 #10     C6     5   22   22    0     118.770      0.895      0.003      0.001      0.181
 C6   C8 #10     H8    22   22    5    0     118.632      0.757      0.029      0.006      0.108
 H8   C8 #10     C6     5   22   22    0     118.632      0.757      0.003      0.001      0.181
 C7   C8 #10     H7    22   22    5    0     117.458     -0.417      0.000      0.000      0.108
 H7   C8 #10     C7     5   22   22    0     117.458     -0.417      0.003     -0.001      0.181
 C7   C8 #10     H8    22   22    5    0     117.569     -0.306      0.000      0.000      0.108
 H8   C8 #10     C7     5   22   22    0     117.569     -0.306      0.003      0.000      0.181
 H7   C8 #10     H8     5   22    5    0     113.806     -1.132      0.003     -0.002      0.254
 H8   C8 #10     H7     5   22    5    0     113.806     -1.132      0.003     -0.002      0.254
 C6   C9 #11     O3    22    3    7    0     122.100      0.249      0.035      0.007      0.300
 O3   C9 #11     C6     7    3   22    0     122.100      0.249      0.003      0.001      0.300
 C6   C9 #11     C10   22    3   22    0     115.916      0.582      0.035      0.015      0.300
 C10  C9 #11     C6    22    3   22    0     115.916      0.582      0.032      0.014      0.300
 O3   C9 #11     C10    7    3   22    0     121.980      0.129      0.003      0.000      0.300
 C10  C9 #11     O3    22    3    7    0     121.980      0.129      0.032      0.003      0.300
 C1   C10 #13    C9     3   22    3    0     115.685     -7.292      0.032     -0.175      0.300
 C9   C10 #13    C1     3   22    3    0     115.685     -7.292      0.032     -0.175      0.300
 C1   C10 #13    C11    3   22   22    0     118.413     -0.839      0.032     -0.020      0.300
 C11  C10 #13    C1    22   22    3    0     118.413     -0.839      0.029     -0.018      0.300
 C1   C10 #13    C12    3   22   22    0     116.823     -2.429      0.032     -0.058      0.300
 C12  C10 #13    C1    22   22    3    0     116.823     -2.429      0.029     -0.053      0.300
 C9   C10 #13    C11    3   22   22    0     118.413     -0.839      0.032     -0.020      0.300
 C11  C10 #13    C9    22   22    3    0     118.413     -0.839      0.029     -0.018      0.300
 C9   C10 #13    C12    3   22   22    0     116.825     -2.427      0.032     -0.058      0.300
 C12  C10 #13    C9    22   22    3    0     116.825     -2.427      0.029     -0.053      0.300
 C10  C11 #14    H9    22   22    5    0     118.589      0.714      0.029      0.006      0.108
 H9   C11 #14    C10    5   22   22    0     118.589      0.714      0.003      0.001      0.181
 C10  C11 #14    H10   22   22    5    0     118.588      0.713      0.029      0.006      0.108
 H10  C11 #14    C10    5   22   22    0     118.588      0.713      0.003      0.001      0.181
 C12  C11 #14    H9    22   22    5    0     118.091      0.216     -0.002      0.000      0.108
 H9   C11 #14    C12    5   22   22    0     118.091      0.216      0.003      0.000      0.181
 C12  C11 #14    H10   22   22    5    0     118.087      0.212     -0.002      0.000      0.108
 H10  C11 #14    C12    5   22   22    0     118.087      0.212      0.003      0.000      0.181
 H9   C11 #14    H10    5   22    5    0     113.255     -1.683      0.003     -0.004      0.254
 H10  C11 #14    H9     5   22    5    0     113.255     -1.683      0.003     -0.004      0.254
 C10  C12 #15    H11   22   22    5    0     118.746      0.871      0.029      0.007      0.108
 H11  C12 #15    C10    5   22   22    0     118.746      0.871      0.003      0.001      0.181
 C10  C12 #15    H12   22   22    5    0     118.743      0.868      0.029      0.007      0.108
 H12  C12 #15    C10    5   22   22    0     118.743      0.868      0.003      0.001      0.181
 C11  C12 #15    H11   22   22    5    0     117.425     -0.450     -0.002      0.000      0.108
 H11  C12 #15    C11    5   22   22    0     117.425     -0.450      0.003     -0.001      0.181
 C11  C12 #15    H12   22   22    5    0     117.422     -0.453     -0.002      0.000      0.108
 H12  C12 #15    C11    5   22   22    0     117.422     -0.453      0.003     -0.001      0.181
 H11  C12 #15    H12    5   22    5    0     113.845     -1.093      0.003     -0.002      0.254
 H12  C12 #15    H11    5   22    5    0     113.845     -1.093      0.003     -0.002      0.254

     TOTAL STRETCH-BEND STRAIN ENERGY =    -1.8807


 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   C2   C10 #13        7  3 22 22         0.694       0.001      0.130
 O1   C1   C10  C2 #3          7  3 22 22        -0.693       0.001      0.130
 C2   C1   C10  O1 #2         22  3 22  7         0.653       0.001      0.130
 C2   C5   O2   C6 #8         22  3  7 22        -1.666       0.008      0.130
 C2   C5   C6   O2 #7         22  3 22  7         1.562       0.007      0.130
 O2   C5   C6   C2 #3          7  3 22 22        -1.666       0.008      0.130
 C6   C9   O3   C10 #13       22  3  7 22         0.692       0.001      0.130
 C6   C9   C10  O3 #12        22  3 22  7        -0.652       0.001      0.130
 O3   C9   C10  C6 #8          7  3 22 22         0.691       0.001      0.130

     TOTAL OUT-OF-PLANE STRAIN ENERGY =     0.0307


 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 #3      C3 #4      C4        3  22  22  22     0     107.292     0.211   0.000   0.000   0.236
 C1   C2 #3      C3 #4      H1        3  22  22   5     0      -0.312     0.236   0.000   0.000   0.236
 C1   C2 #3      C3 #4      H2        3  22  22   5     0    -144.971     0.149   0.000   0.000   0.236
 C1   C2 #3      C4 #5      C3        3  22  22  22     0    -106.833     0.209   0.000   0.000   0.236
 C1   C2 #3      C4 #5      H3        3  22  22   5     0     146.027     0.142   0.000   0.000   0.236
 C1   C2 #3      C4 #5      H4        3  22  22   5     0       0.490     0.236   0.000   0.000   0.236
 C1   C2 #3      C5 #6      O2        3  22   3   7     0     143.149     0.414   0.000   0.400   0.400
 C1   C2 #3      C5 #6      C6        3  22   3  22     0     -38.698     0.000   0.000   0.000   0.000
 C1   C10 #13    C9 #11     C6        3  22   3  22     0     -39.373     0.000   0.000   0.000   0.000
 C1   C10 #13    C9 #11     O3        3  22   3   7     0     141.396     0.443   0.000   0.400   0.400
 C1   C10 #13    C11 #14    C12       3  22  22  22     0     105.732     0.205   0.000   0.000   0.236
 C1   C10 #13    C11 #14    H9        3  22  22   5     0    -146.269     0.141   0.000   0.000   0.236
 C1   C10 #13    C11 #14    H10       3  22  22   5     0      -2.264     0.235   0.000   0.000   0.236
 C1   C10 #13    C12 #15    C11       3  22  22  22     0    -108.438     0.215   0.000   0.000   0.236
 C1   C10 #13    C12 #15    H11       3  22  22   5     0      -1.319     0.236   0.000   0.000   0.236
 C1   C10 #13    C12 #15    H12       3  22  22   5     0     144.446     0.152   0.000   0.000   0.236
 O1   C1 #1      C2 #3      C3        7   3  22  22     0     -31.445     0.294   0.000   0.400   0.400
 O1   C1 #1      C2 #3      C4        7   3  22  22     0      35.705     0.277   0.000   0.400   0.400
 O1   C1 #1      C2 #3      C5        7   3  22   3     0    -179.483     0.000   0.000   0.400   0.400
 O1   C1 #1      C10 #13    C9        7   3  22   3     0    -141.397     0.443   0.000   0.400   0.400
 O1   C1 #1      C10 #13    C11       7   3  22  22     0       7.975     0.391   0.000   0.400   0.400
 O1   C1 #1      C10 #13    C12       7   3  22  22     0      75.059     0.432   0.000   0.400   0.400
 C2   C1 #1      C10 #13    C9       22   3  22   3     0      39.373     0.000   0.000   0.000   0.000
 C2   C1 #1      C10 #13    C11      22   3  22  22     0    -171.254     0.000   0.000   0.000   0.000
 C2   C1 #1      C10 #13    C12      22   3  22  22     0    -104.170     0.000   0.000   0.000   0.000
 C2   C3 #4      C4 #5      H3       22  22  22   5     0     109.279     0.218   0.000   0.000   0.236
 C2   C3 #4      C4 #5      H4       22  22  22   5     0    -109.062     0.217   0.000   0.000   0.236
 C2   C4 #5      C3 #4      H1       22  22  22   5     0     108.902     0.217   0.000   0.000   0.236
 C2   C4 #5      C3 #4      H2       22  22  22   5     0    -109.042     0.217   0.000   0.000   0.236
 C2   C5 #6      C6 #8      C7       22   3  22  22     0    -173.524     0.000   0.000   0.000   0.000
 C2   C5 #6      C6 #8      C8       22   3  22  22     0    -106.576     0.000   0.000   0.000   0.000
 C2   C5 #6      C6 #8      C9       22   3  22   3     0      38.697     0.000   0.000   0.000   0.000
 C3   C2 #3      C1 #1      C10      22  22   3  22     0     147.784     0.000   0.000   0.000   0.000
 C3   C2 #3      C4 #5      H3       22  22  22   5     0    -107.140     0.210   0.000   0.000   0.236
 C3   C2 #3      C4 #5      H4       22  22  22   5     0     107.323     0.211   0.000   0.000   0.236
 C3   C2 #3      C5 #6      O2       22  22   3   7     0      -4.629     0.397   0.000   0.400   0.400
 C3   C2 #3      C5 #6      C6       22  22   3  22     0     173.525     0.000   0.000   0.000   0.000
 C3   C4 #5      C2 #3      C5       22  22  22   3     0     108.414     0.215   0.000   0.000   0.236
 C4   C2 #3      C1 #1      C10      22  22   3  22     0    -145.066     0.000   0.000   0.000   0.000
 C4   C2 #3      C3 #4      H1       22  22  22   5     0    -107.604     0.212   0.000   0.000   0.236
 C4   C2 #3      C3 #4      H2       22  22  22   5     0     107.737     0.212   0.000   0.000   0.236
 C4   C2 #3      C5 #6      O2       22  22   3   7     0     -71.575     0.396   0.000   0.400   0.400
 C4   C2 #3      C5 #6      C6       22  22   3  22     0     106.578     0.000   0.000   0.000   0.000
 C4   C3 #4      C2 #3      C5       22  22  22   3     0    -105.316     0.203   0.000   0.000   0.236
 C5   C2 #3      C1 #1      C10       3  22   3  22     0      -0.255     0.000   0.000   0.000   0.000
 C5   C2 #3      C3 #4      H1        3  22  22   5     0     147.081     0.136   0.000   0.000   0.236
 C5   C2 #3      C3 #4      H2        3  22  22   5     0       2.421     0.235   0.000   0.000   0.236
 C5   C2 #3      C4 #5      H3        3  22  22   5     0       1.274     0.236   0.000   0.000   0.236
 C5   C2 #3      C4 #5      H4        3  22  22   5     0    -144.263     0.153   0.000   0.000   0.236
 C5   C6 #8      C7 #9      C8        3  22  22  22     0     105.319     0.203   0.000   0.000   0.236
 C5   C6 #8      C7 #9      H5        3  22  22   5     0      -2.422     0.235   0.000   0.000   0.236
 C5   C6 #8      C7 #9      H6        3  22  22   5     0    -147.081     0.136   0.000   0.000   0.236
 C5   C6 #8      C8 #10     C7        3  22  22  22     0    -108.416     0.215   0.000   0.000   0.236
 C5   C6 #8      C8 #10     H7        3  22  22   5     0      -1.276     0.236   0.000   0.000   0.236
 C5   C6 #8      C8 #10     H8        3  22  22   5     0     144.252     0.153   0.000   0.000   0.236
 C5   C6 #8      C9 #11     O3        3  22   3   7     0     179.486     0.000   0.000   0.400   0.400
 C5   C6 #8      C9 #11     C10       3  22   3  22     0       0.256     0.000   0.000   0.000   0.000
 O2   C5 #6      C6 #8      C7        7   3  22  22     0       4.629     0.397   0.000   0.400   0.400
 O2   C5 #6      C6 #8      C8        7   3  22  22     0      71.578     0.396   0.000   0.400   0.400
 O2   C5 #6      C6 #8      C9        7   3  22   3     0    -143.150     0.414   0.000   0.400   0.400
 C6   C7 #9      C8 #10     H7       22  22  22   5     0    -109.271     0.218   0.000   0.000   0.236
 C6   C7 #9      C8 #10     H8       22  22  22   5     0     109.059     0.217   0.000   0.000   0.236
 C6   C8 #10     C7 #9      H5       22  22  22   5     0     109.038     0.217   0.000   0.000   0.236
 C6   C8 #10     C7 #9      H6       22  22  22   5     0    -108.897     0.217   0.000   0.000   0.236
 C6   C9 #11     C10 #13    C11      22   3  22  22     0     171.255     0.000   0.000   0.000   0.000
 C6   C9 #11     C10 #13    C12      22   3  22  22     0     104.170     0.000   0.000   0.000   0.000
 C7   C6 #8      C8 #10     H7       22  22  22   5     0     107.140     0.210   0.000   0.000   0.236
 C7   C6 #8      C8 #10     H8       22  22  22   5     0    -107.332     0.211   0.000   0.000   0.236
 C7   C6 #8      C9 #11     O3       22  22   3   7     0      31.446     0.294   0.000   0.400   0.400
 C7   C6 #8      C9 #11     C10      22  22   3  22     0    -147.785     0.000   0.000   0.000   0.000
 C7   C8 #10     C6 #8      C9       22  22  22   3     0     106.835     0.209   0.000   0.000   0.236
 C8   C6 #8      C7 #9      H5       22  22  22   5     0    -107.741     0.213   0.000   0.000   0.236
 C8   C6 #8      C7 #9      H6       22  22  22   5     0     107.600     0.212   0.000   0.000   0.236
 C8   C6 #8      C9 #11     O3       22  22   3   7     0     -35.703     0.277   0.000   0.400   0.400
 C8   C6 #8      C9 #11     C10      22  22   3  22     0     145.066     0.000   0.000   0.000   0.000
 C8   C7 #9      C6 #8      C9       22  22  22   3     0    -107.289     0.211   0.000   0.000   0.236
 C9   C6 #8      C7 #9      H5        3  22  22   5     0     144.970     0.149   0.000   0.000   0.236
 C9   C6 #8      C7 #9      H6        3  22  22   5     0       0.311     0.236   0.000   0.000   0.236
 C9   C6 #8      C8 #10     H7        3  22  22   5     0    -146.025     0.142   0.000   0.000   0.236
 C9   C6 #8      C8 #10     H8        3  22  22   5     0      -0.496     0.236   0.000   0.000   0.236
 C9   C10 #13    C11 #14    C12       3  22  22  22     0    -105.734     0.205   0.000   0.000   0.236
 C9   C10 #13    C11 #14    H9        3  22  22   5     0       2.265     0.235   0.000   0.000   0.236
 C9   C10 #13    C11 #14    H10       3  22  22   5     0     146.270     0.141   0.000   0.000   0.236
 C9   C10 #13    C12 #15    C11       3  22  22  22     0     108.437     0.215   0.000   0.000   0.236
 C9   C10 #13    C12 #15    H11       3  22  22   5     0    -144.444     0.152   0.000   0.000   0.236
 C9   C10 #13    C12 #15    H12       3  22  22   5     0       1.321     0.236   0.000   0.000   0.236
 O3   C9 #11     C10 #13    C11       7   3  22  22     0      -7.977     0.391   0.000   0.400   0.400
 O3   C9 #11     C10 #13    C12       7   3  22  22     0     -75.062     0.432   0.000   0.400   0.400
 C10  C11 #14    C12 #15    H11      22  22  22   5     0    -109.264     0.218   0.000   0.000   0.236
 C10  C11 #14    C12 #15    H12      22  22  22   5     0     109.262     0.218   0.000   0.000   0.236
 C10  C12 #15    C11 #14    H9       22  22  22   5     0    -108.808     0.216   0.000   0.000   0.236
 C10  C12 #15    C11 #14    H10      22  22  22   5     0     108.808     0.216   0.000   0.000   0.236
 C11  C10 #13    C12 #15    H11      22  22  22   5     0     107.119     0.210   0.000   0.000   0.236
 C11  C10 #13    C12 #15    H12      22  22  22   5     0    -107.117     0.210   0.000   0.000   0.236
 C12  C10 #13    C11 #14    H9       22  22  22   5     0     107.999     0.213   0.000   0.000   0.236
 C12  C10 #13    C11 #14    H10      22  22  22   5     0    -107.996     0.213   0.000   0.000   0.236
 H1   C3 #4      C4 #5      H3        5  22  2