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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   7.00