; N.B: SIGMA is in nm and EPSILON in kj mol-1             

[ atomtypes ]
;NAME   AT.NUM  MASS     CHARGE  PTYPE  SIGMA   EPSILON
c3         6    12.010     0.118   A     0.3398   0.4510
h2         1     1.008     0.110   A     0.2244   0.0870
c3         6    12.010    -0.078   A     0.3398   0.4510
hc         1     1.008     0.077   A     0.2600   0.0870
hc         1     1.008     0.077   A     0.2600   0.0870
c3         6    12.010    -0.148   A     0.3398   0.4510
hc         1     1.008     0.093   A     0.2600   0.0870
c3         6    12.010    -0.102   A     0.3398   0.4510
hc         1     1.008     0.068   A     0.2600   0.0870
hc         1     1.008     0.068   A     0.2600   0.0870
c3         6    12.010     0.038   A     0.3398   0.4510
h1         1     1.008     0.041   A     0.2422   0.0870
h1         1     1.008     0.041   A     0.2422   0.0870
n          7    14.010    -0.428   A     0.3181   0.6845
hn         1     1.008     0.298   A     0.1106   0.0418
n          7    14.010    -0.368   A     0.3181   0.6845
hn         1     1.008     0.306   A     0.1106   0.0418
c3         6    12.010     0.004   A     0.3398   0.4510
h1         1     1.008     0.083   A     0.2422   0.0870
c3         6    12.010    -0.120   A     0.3398   0.4510
hc         1     1.008     0.130   A     0.2600   0.0870
c3         6    12.010    -0.131   A     0.3398   0.4510
hc         1     1.008     0.108   A     0.2600   0.0870
c3         6    12.010     0.047   A     0.3398   0.4510
h1         1     1.008     0.067   A     0.2422   0.0870
h1         1     1.008     0.067   A     0.2422   0.0870
c3         6    12.010    -0.071   A     0.3398   0.4510
hc         1     1.008     0.045   A     0.2600   0.0870
hc         1     1.008     0.045   A     0.2600   0.0870
hc         1     1.008     0.045   A     0.2600   0.0870
c3         6    12.010    -0.071   A     0.3398   0.4510
hc         1     1.008     0.044   A     0.2600   0.0870
hc         1     1.008     0.044   A     0.2600   0.0870
hc         1     1.008     0.044   A     0.2600   0.0870
c3         6    12.010    -0.007   A     0.3398   0.4510
h1         1     1.008     0.100   A     0.2422   0.0870
n          7    14.010    -0.331   A     0.3181   0.6845
hn         1     1.008     0.307   A     0.1106   0.0418
c3         6    12.010    -0.098   A     0.3398   0.4510
hc         1     1.008     0.048   A     0.2600   0.0870
hc         1     1.008     0.048   A     0.2600   0.0870
hc         1     1.008     0.048   A     0.2600   0.0870
c3         6    12.010    -0.105   A     0.3398   0.4510
hc         1     1.008     0.048   A     0.2600   0.0870
hc         1     1.008     0.048   A     0.2600   0.0870
hc         1     1.008     0.048   A     0.2600   0.0870
c3         6    12.010    -0.094   A     0.3398   0.4510
hc         1     1.008     0.044   A     0.2600   0.0870
hc         1     1.008     0.044   A     0.2600   0.0870
hc         1     1.008     0.044   A     0.2600   0.0870
c1         6    12.010    -0.138   A     0.3479   0.6678
n1         7    14.010    -0.031   A     0.3274   0.4594
c          6    12.010     0.631   A     0.3315   0.4134
o          8    16.000    -0.627   A     0.3048   0.6121
c          6    12.010     0.502   A     0.3315   0.4134
o          8    16.000    -0.543   A     0.3048   0.6121
c3         6    12.010    -0.077   A     0.3398   0.4510
n          7    14.010    -0.231   A     0.3181   0.6845
c          6    12.010     0.488   A     0.3315   0.4134
o          8    16.000    -0.591   A     0.3048   0.6121
c          6    12.010     0.473   A     0.3315   0.4134
o          8    16.000    -0.495   A     0.3048   0.6121
c3         6    12.010     0.562   A     0.3398   0.4510
f          9    19.000    -0.226   A     0.3034   0.3481
f          9    19.000    -0.202   A     0.3034   0.3481
f          9    19.000    -0.229   A     0.3034   0.3481
c3         6    12.010    -0.049   A     0.3398   0.4510


; Molecule topology/parameters starts below
[ moleculetype ]
; Name               nrexcl
  LIG                  3 


; Atomic types, pdb names  and groups are defined below

[ atoms ]
;AT.NUM   TYPE   RESID   RESNAME PDB-NAME  IGRP    CHRGE    MASS
     1     c3       1      LIG     c01      1     0.1176    12.0100
     2     h2       1      LIG     h01      1     0.1101     1.0080
     3     c3       1      LIG     c02      2    -0.0780    12.0100
     4     hc       1      LIG     h02      2     0.0766     1.0080
     5     hc       1      LIG     h03      2     0.0766     1.0080
     6     c3       1      LIG     c03      3    -0.1481    12.0100
     7     hc       1      LIG     h04      3     0.0926     1.0080
     8     c3       1      LIG     c04      4    -0.1019    12.0100
     9     hc       1      LIG     h05      4     0.0685     1.0080
    10     hc       1      LIG     h06      4     0.0685     1.0080
    11     c3       1      LIG     c05      5     0.0383    12.0100
    12     h1       1      LIG     h07      5     0.0413     1.0080
    13     h1       1      LIG     h08      5     0.0413     1.0080
    14     n        1      LIG     n06      6    -0.4283    14.0100
    15     hn       1      LIG     h09      6     0.2978     1.0080
    16     n        1      LIG     n07      7    -0.3680    14.0100
    17     hn       1      LIG     h10      7     0.3059     1.0080
    18     c3       1      LIG     c08      8     0.0041    12.0100
    19     h1       1      LIG     h11      8     0.0832     1.0080
    20     c3       1      LIG     c09      9    -0.1196    12.0100
    21     hc       1      LIG     h12      9     0.1297     1.0080
    22     c3       1      LIG     c10     10    -0.1311    12.0100
    23     hc       1      LIG     h13     10     0.1083     1.0080
    24     c3       1      LIG     c11     11     0.0468    12.0100
    25     h1       1      LIG     h14     11     0.0670     1.0080
    26     h1       1      LIG     h15     11     0.0670     1.0080
    27     c3       1      LIG     c12     12    -0.0713    12.0100
    28     hc       1      LIG     h16     12     0.0448     1.0080
    29     hc       1      LIG     h17     12     0.0448     1.0080
    30     hc       1      LIG     h18     12     0.0448     1.0080
    31     c3       1      LIG     c13     13    -0.0707    12.0100
    32     hc       1      LIG     h19     13     0.0444     1.0080
    33     hc       1      LIG     h20     13     0.0444     1.0080
    34     hc       1      LIG     h21     13     0.0444     1.0080
    35     c3       1      LIG     c14     14    -0.0074    12.0100
    36     h1       1      LIG     h22     14     0.0997     1.0080
    37     n        1      LIG     n15     15    -0.3310    14.0100
    38     hn       1      LIG     h23     15     0.3067     1.0080
    39     c3       1      LIG     c16     16    -0.0984    12.0100
    40     hc       1      LIG     h24     16     0.0479     1.0080
    41     hc       1      LIG     h25     16     0.0479     1.0080
    42     hc       1      LIG     h26     16     0.0479     1.0080
    43     c3       1      LIG     c17     17    -0.1052    12.0100
    44     hc       1      LIG     h27     17     0.0481     1.0080
    45     hc       1      LIG     h28     17     0.0481     1.0080
    46     hc       1      LIG     h29     17     0.0481     1.0080
    47     c3       1      LIG     c18     18    -0.0943    12.0100
    48     hc       1      LIG     h30     18     0.0443     1.0080
    49     hc       1      LIG     h31     18     0.0443     1.0080
    50     hc       1      LIG     h32     18     0.0443     1.0080
    51     c1       1      LIG     c19     19    -0.1381    12.0100
    52     n1       1      LIG     n20     19    -0.0311    14.0100
    53     c        1      LIG     c21     20     0.6307    12.0100
    54     o        1      LIG     o22     20    -0.6267    16.0000
    55     c        1      LIG     c23     21     0.5023    12.0100
    56     o        1      LIG     o24     21    -0.5427    16.0000
    57     c3       1      LIG     c25     22    -0.0770    12.0100
    58     n        1      LIG     n26     23    -0.2308    14.0100
    59     c        1      LIG     c27     23     0.4878    12.0100
    60     o        1      LIG     o28     23    -0.5905    16.0000
    61     c        1      LIG     c29     24     0.4728    12.0100
    62     o        1      LIG     o30     24    -0.4952    16.0000
    63     c3       1      LIG     c31     24     0.5619    12.0100
    64     f        1      LIG     f01     24    -0.2265    19.0000
    65     f        1      LIG     f02     24    -0.2025    19.0000
    66     f        1      LIG     f03     24    -0.2294    19.0000
    67     c3       1      LIG     c32     25    -0.0487    12.0100


; Stretching parameters are defined below

[ bonds ]
;   I1    I2  TYPE      r0(nm)   K(kJ/nm^2/mol) 
     1    51     1      0.1467     123787.824
     1     3     1      0.1538      97286.368
     1    16     1      0.1462     110361.368
     1     2     1      0.1096     157874.873
     3     6     1      0.1538      97286.368
     3     4     1      0.1097     157284.929
     3     5     1      0.1097     157284.929
     6     8     1      0.1538      97286.368
     6    53     1      0.1524     101763.248
     6     7     1      0.1097     157284.929
     8    11     1      0.1538      97286.368
     8     9     1      0.1097     157284.929
     8    10     1      0.1097     157284.929
    11    14     1      0.1462     110361.368
    11    12     1      0.1097     157284.929
    11    13     1      0.1097     157284.929
    14    53     1      0.1379     149038.265
    14    15     1      0.1013     220626.505
    16    55     1      0.1379     149038.265
    16    17     1      0.1013     220626.505
    18    55     1      0.1524     101763.248
    18    20     1      0.1538      97286.368
    18    58     1      0.1462     110361.368
    18    19     1      0.1097     157284.929
    20    22     1      0.1538      97286.368
    20    57     1      0.1538      97286.368
    20    21     1      0.1097     157284.929
    22    57     1      0.1538      97286.368
    22    24     1      0.1538      97286.368
    22    23     1      0.1097     157284.929
    24    58     1      0.1462     110361.368
    24    25     1      0.1097     157284.929
    24    26     1      0.1097     157284.929
    27    57     1      0.1538      97286.368
    27    28     1      0.1097     157284.929
    27    29     1      0.1097     157284.929
    27    30     1      0.1097     157284.929
    31    57     1      0.1538      97286.368
    31    32     1      0.1097     157284.929
    31    33     1      0.1097     157284.929
    31    34     1      0.1097     157284.929
    35    59     1      0.1524     101763.248
    35    37     1      0.1462     110361.368
    35    67     1      0.1538      97286.368
    35    36     1      0.1097     157284.929
    37    61     1      0.1379     149038.265
    37    38     1      0.1013     220626.505
    39    67     1      0.1538      97286.368
    39    40     1      0.1097     157284.929
    39    41     1      0.1097     157284.929
    39    42     1      0.1097     157284.929
    43    67     1      0.1538      97286.368
    43    44     1      0.1097     157284.929
    43    45     1      0.1097     157284.929
    43    46     1      0.1097     157284.929
    47    67     1      0.1538      97286.368
    47    48     1      0.1097     157284.929
    47    49     1      0.1097     157284.929
    47    50     1      0.1097     157284.929
    51    52     1      0.1153     373020.337
    53    54     1      0.1218     273035.289
    55    56     1      0.1218     273035.289
    58    59     1      0.1379     149038.265
    59    60     1      0.1218     273035.289
    61    62     1      0.1218     273035.289
    61    63     1      0.1524     101763.248
    63    64     1      0.1350     147548.761
    63    65     1      0.1350     147548.761
    63    66     1      0.1350     147548.761


; Bending parameters are defined below

[ angles ]
;   I1    I2    I3  TYPE    theta(deg)  K(kJ/rad^2/mol)
     1    51    52     1      178.58      306.33575
     1     3     6     1      111.51      271.49139
     1     3     4     1      109.80      195.87814
     1     3     5     1      109.80      195.87814
     1    16    55     1      120.69      273.01437
     1    16    17     1      117.68      193.07905
     2     1    51     1      111.78      195.56016
     2     1     3     1      110.22      195.51832
     2     1    16     1      107.28      259.44147
     3     1    51     1      111.71      277.29879
     3     1    16     1      111.61      347.94563
     3     6     8     1      111.51      271.49139
     3     6    53     1      111.04      273.24449
     3     6     7     1      109.80      195.87814
     4     3     6     1      109.80      195.87814
     4     3     5     1      107.58      163.00864
     5     3     6     1      109.80      195.87814
     6     8    11     1      111.51      271.49139
     6     8     9     1      109.80      195.87814
     6     8    10     1      109.80      195.87814
     6    53    14     1      115.18      352.56895
     6    53    54     1      123.20      353.76557
     7     6     8     1      109.80      195.87814
     7     6    53     1      108.77      198.36762
     8     6    53     1      111.04      273.24449
     8    11    14     1      111.61      347.94563
     8    11    12     1      109.56      196.09571
     8    11    13     1      109.56      196.09571
     9     8    11     1      109.80      195.87814
     9     8    10     1      107.58      163.00864
    10     8    11     1      109.80      195.87814
    11    14    53     1      120.69      273.01437
    11    14    15     1      117.68      193.07905
    12    11    14     1      108.88      257.50010
    12    11    13     1      108.46      162.34757
    13    11    14     1      108.88      257.50010
    14    53    54     1      123.05      476.18523
    15    14    53     1      117.55      203.72314
    16     1    51     1      112.38      355.53540
    16    55    56     1      123.05      476.18523
    16    55    18     1      115.18      352.56895
    17    16    55     1      117.55      203.72314
    18    55    56     1      123.20      353.76557
    18    20    22     1      111.51      271.49139
    18    20    57     1      111.51      271.49139
    18    20    21     1      109.80      195.87814
    18    58    24     1      115.64      271.45792
    18    58    59     1      120.69      273.01437
    19    18    55     1      108.22      198.86970
    19    18    20     1      109.56      196.09571
    19    18    58     1      108.88      257.50010
    20    18    55     1      111.04      273.24449
    20    18    58     1      111.61      347.94563
    20    22    24     1      111.51      271.49139
    20    22    23     1      109.80      195.87814
    20    57    27     1      111.51      271.49139
    20    57    31     1      111.51      271.49139
    21    20    22     1      109.80      195.87814
    21    20    57     1      109.80      195.87814
    22    57    27     1      111.51      271.49139
    22    57    31     1      111.51      271.49139
    22    24    58     1      111.61      347.94563
    22    24    25     1      109.56      196.09571
    22    24    26     1      109.56      196.09571
    23    22    57     1      109.80      195.87814
    23    22    24     1      109.80      195.87814
    24    22    57     1      111.51      271.49139
    24    58    59     1      120.69      273.01437
    25    24    58     1      108.88      257.50010
    25    24    26     1      108.46      162.34757
    26    24    58     1      108.88      257.50010
    27    57    31     1      111.51      271.49139
    28    27    57     1      109.80      195.87814
    28    27    29     1      107.58      163.00864
    28    27    30     1      107.58      163.00864
    29    27    57     1      109.80      195.87814
    29    27    30     1      107.58      163.00864
    30    27    57     1      109.80      195.87814
    32    31    57     1      109.80      195.87814
    32    31    33     1      107.58      163.00864
    32    31    34     1      107.58      163.00864
    33    31    57     1      109.80      195.87814
    33    31    34     1      107.58      163.00864
    34    31    57     1      109.80      195.87814
    35    59    58     1      115.18      352.56895
    35    59    60     1      123.20      353.76557
    35    37    61     1      120.69      273.01437
    35    37    38     1      117.68      193.07905
    35    67    39     1      111.51      271.49139
    35    67    43     1      111.51      271.49139
    35    67    47     1      111.51      271.49139
    36    35    59     1      108.22      198.86970
    36    35    37     1      108.88      257.50010
    36    35    67     1      109.56      196.09571
    37    35    59     1      109.06      353.71536
    37    35    67     1      111.61      347.94563
    37    61    62     1      123.05      476.18523
    37    61    63     1      115.18      352.56895
    38    37    61     1      117.55      203.72314
    39    67    43     1      111.51      271.49139
    39    67    47     1      111.51      271.49139
    40    39    67     1      109.80      195.87814
    40    39    41     1      107.58      163.00864
    40    39    42     1      107.58      163.00864
    41    39    67     1      109.80      195.87814
    41    39    42     1      107.58      163.00864
    42    39    67     1      109.80      195.87814
    43    67    47     1      111.51      271.49139
    44    43    67     1      109.80      195.87814
    44    43    45     1      107.58      163.00864
    44    43    46     1      107.58      163.00864
    45    43    67     1      109.80      195.87814
    45    43    46     1      107.58      163.00864
    46    43    67     1      109.80      195.87814
    48    47    67     1      109.80      195.87814
    48    47    49     1      107.58      163.00864
    48    47    50     1      107.58      163.00864
    49    47    67     1      109.80      195.87814
    49    47    50     1      107.58      163.00864
    50    47    67     1      109.80      195.87814
    55    18    58     1      109.06      353.71536
    58    59    60     1      123.05      476.18523
    59    35    67     1      111.04      273.24449
    61    63    64     1      110.00      368.81123
    61    63    65     1      110.00      368.81123
    61    63    66     1      110.00      368.81123
    62    61    63     1      123.20      353.76557
    64    63    65     1      107.36      508.58612
    64    63    66     1      107.36      508.58612
    65    63    66     1      107.36      508.58612


; Proper Torsion parameters are defined below

[ dihedrals ]
;   I1    I2    I3    I4   TYPE   theta(deg) K(kJ/rad^2/mol)     N
     1     3     6     8     1      0.0000      0.5439           3
     1     3     6     8     1    180.0000      1.2134           2
     1     3     6     8     1      0.0000      0.4602           1
     1     3     6    53     1      0.0000      0.4184           3
     1     3     6     7     1      0.0000      0.3347           3
     1     3     6     7     1      0.0000      0.3347           3
     1    16    55    56     1    180.0000     10.4600           2
     1    16    55    18     1    180.0000      1.0878           2
     1    16    55    18     1      0.0000      2.0920           1
     2     1    51    52     1      0.0000      0.0000           2
     2     1     3     6     1      0.0000      0.6527           3
     2     1     3     4     1      0.0000      0.6527           3
     2     1     3     5     1      0.0000      0.6527           3
     2     1    16    55     1      0.0000      0.0000           2
     2     1    16    17     1      0.0000      0.0000           2
     3     1    51    52     1      0.0000      0.0000           2
     3     1    16    55     1    180.0000      0.4184           4
     3     1    16    55     1      0.0000      0.7113           3
     3     1    16    55     1    180.0000      4.2677           1
     3     1    16    55     1    180.0000      2.7196           4
     3     1    16    55     1    180.0000      0.1255           3
     3     1    16    55     1      0.0000      9.4558           1
     3     1    16    17     1      0.0000      0.0000           2
     3     6     8    11     1      0.0000      0.5439           3
     3     6     8    11     1    180.0000      1.2134           2
     3     6     8    11     1      0.0000      0.4602           1
     3     6     8     9     1      0.0000      0.3347           3
     3     6     8     9     1      0.0000      0.3347           3
     3     6     8    10     1      0.0000      0.3347           3
     3     6     8    10     1      0.0000      0.3347           3
     3     6    53    14     1      0.0000      0.0000           4
     3     6    53    14     1    180.0000      2.9706           2
     3     6    53    54     1    180.0000      1.1297           2
     3     6    53    54     1    180.0000      0.1255           2
     3     6    53    54     1    180.0000      2.3012           3
     3     6    53    54     1      0.0000      3.0962           1
     4     3     1    51     1      0.0000      0.6527           3
     4     3     1    16     1      0.0000      0.6527           3
     4     3     6     8     1      0.0000      0.3347           3
     4     3     6     8     1      0.0000      0.3347           3
     4     3     6    53     1      0.0000      0.6527           3
     4     3     6     7     1      0.0000      0.5021           3
     5     3     1    51     1      0.0000      0.6527           3
     5     3     1    16     1      0.0000      0.6527           3
     5     3     6     8     1      0.0000      0.3347           3
     5     3     6     8     1      0.0000      0.3347           3
     5     3     6    53     1      0.0000      0.6527           3
     5     3     6     7     1      0.0000      0.5021           3
     6     3     1    51     1      0.0000      0.6527           3
     6     3     1    16     1      0.0000      0.4184           3
     6     8    11    14     1      0.0000      0.4184           3
     6     8    11    12     1      0.0000      0.6527           3
     6     8    11    13     1      0.0000      0.6527           3
     6    53    14    11     1    180.0000      1.0878           2
     6    53    14    11     1      0.0000      2.0920           1
     6    53    14    15     1    180.0000     10.4600           2
     7     6     8    11     1      0.0000      0.3347           3
     7     6     8    11     1      0.0000      0.3347           3
     7     6     8     9     1      0.0000      0.5021           3
     7     6     8    10     1      0.0000      0.5021           3
     7     6    53    14     1      0.0000      0.0000           2
     7     6    53    54     1      0.0000      3.4727           1
     7     6    53    54     1    180.0000      0.1674           3
     8     6    53    14     1      0.0000      0.0000           4
     8     6    53    14     1    180.0000      2.9706           2
     8     6    53    54     1    180.0000      1.1297           2
     8     6    53    54     1    180.0000      0.1255           2
     8     6    53    54     1    180.0000      2.3012           3
     8     6    53    54     1      0.0000      3.0962           1
     8    11    14    53     1    180.0000      0.4184           4
     8    11    14    53     1      0.0000      0.7113           3
     8    11    14    53     1    180.0000      4.2677           1
     8    11    14    53     1    180.0000      2.7196           4
     8    11    14    53     1    180.0000      0.1255           3
     8    11    14    53     1      0.0000      9.4558           1
     8    11    14    15     1      0.0000      0.0000           2
     9     8     6    53     1      0.0000      0.6527           3
     9     8    11    14     1      0.0000      0.6527           3
     9     8    11    12     1      0.0000      0.6527           3
     9     8    11    13     1      0.0000      0.6527           3
    10     8     6    53     1      0.0000      0.6527           3
    10     8    11    14     1      0.0000      0.6527           3
    10     8    11    12     1      0.0000      0.6527           3
    10     8    11    13     1      0.0000      0.6527           3
    11     8     6    53     1      0.0000      0.4184           3
    11    14    53    54     1    180.0000     10.4600           2
    12    11    14    53     1      0.0000      0.0000           2
    12    11    14    15     1      0.0000      0.0000           2
    13    11    14    53     1      0.0000      0.0000           2
    13    11    14    15     1      0.0000      0.0000           2
    15    14    53    54     1    180.0000     10.4600           2
    15    14    53    54     1      0.0000      8.3680           1
    16     1    51    52     1      0.0000      0.0000           2
    16    55    18    20     1      0.0000      0.0000           4
    16    55    18    20     1    180.0000      2.9706           2
    16    55    18    58     1    180.0000      0.4184           1
    16    55    18    58     1    180.0000      8.8701           2
    16    55    18    19     1      0.0000      0.0000           2
    17    16     1    51     1      0.0000      0.0000           2
    17    16    55    56     1    180.0000     10.4600           2
    17    16    55    56     1      0.0000      8.3680           1
    17    16    55    18     1    180.0000     10.4600           2
    18    20    22    57     1      0.0000      0.5439           3
    18    20    22    57     1    180.0000      1.2134           2
    18    20    22    57     1      0.0000      0.4602           1
    18    20    22    24     1      0.0000      0.5439           3
    18    20    22    24     1    180.0000      1.2134           2
    18    20    22    24     1      0.0000      0.4602           1
    18    20    22    23     1      0.0000      0.3347           3
    18    20    22    23     1      0.0000      0.3347           3
    18    20    57    22     1      0.0000      0.5439           3
    18    20    57    22     1    180.0000      1.2134           2
    18    20    57    22     1      0.0000      0.4602           1
    18    20    57    27     1      0.0000      0.5439           3
    18    20    57    27     1    180.0000      1.2134           2
    18    20    57    27     1      0.0000      0.4602           1
    18    20    57    31     1      0.0000      0.5439           3
    18    20    57    31     1    180.0000      1.2134           2
    18    20    57    31     1      0.0000      0.4602           1
    18    58    24    22     1      0.0000      0.0000           2
    18    58    24    25     1      0.0000      0.0000           2
    18    58    24    26     1      0.0000      0.0000           2
    18    58    59    60     1    180.0000     10.4600           2
    18    58    59    35     1    180.0000      1.0878           2
    18    58    59    35     1      0.0000      2.0920           1
    19    18    55    56     1      0.0000      3.3472           1
    19    18    55    56     1    180.0000      0.3347           3
    19    18    20    22     1      0.0000      0.6527           3
    19    18    20    57     1      0.0000      0.6527           3
    19    18    20    21     1      0.0000      0.6527           3
    19    18    58    24     1      0.0000      0.0000           2
    19    18    58    59     1      0.0000      0.0000           2
    20    18    55    56     1    180.0000      1.1297           2
    20    18    55    56     1    180.0000      0.1255           2
    20    18    55    56     1    180.0000      2.3012           3
    20    18    55    56     1      0.0000      3.0962           1
    20    18    58    24     1      0.0000      0.0000           2
    20    18    58    59     1    180.0000      0.4184           4
    20    18    58    59     1      0.0000      0.7113           3
    20    18    58    59     1    180.0000      4.2677           1
    20    18    58    59     1    180.0000      2.7196           4
    20    18    58    59     1    180.0000      0.1255           3
    20    18    58    59     1      0.0000      9.4558           1
    20    22    57    27     1      0.0000      0.5439           3
    20    22    57    27     1    180.0000      1.2134           2
    20    22    57    27     1      0.0000      0.4602           1
    20    22    57    31     1      0.0000      0.5439           3
    20    22    57    31     1    180.0000      1.2134           2
    20    22    57    31     1      0.0000      0.4602           1
    20    22    24    58     1      0.0000      0.4184           3
    20    22    24    25     1      0.0000      0.6527           3
    20    22    24    26     1      0.0000      0.6527           3
    20    57    22    24     1      0.0000      0.5439           3
    20    57    22    24     1    180.0000      1.2134           2
    20    57    22    24     1      0.0000      0.4602           1
    20    57    22    23     1      0.0000      0.3347           3
    20    57    22    23     1      0.0000      0.3347           3
    20    57    27    28     1      0.0000      0.3347           3
    20    57    27    28     1      0.0000      0.3347           3
    20    57    27    29     1      0.0000      0.3347           3
    20    57    27    29     1      0.0000      0.3347           3
    20    57    27    30     1      0.0000      0.3347           3
    20    57    27    30     1      0.0000      0.3347           3
    20    57    31    32     1      0.0000      0.3347           3
    20    57    31    32     1      0.0000      0.3347           3
    20    57    31    33     1      0.0000      0.3347           3
    20    57    31    33     1      0.0000      0.3347           3
    20    57    31    34     1      0.0000      0.3347           3
    20    57    31    34     1      0.0000      0.3347           3
    21    20    18    55     1      0.0000      0.6527           3
    21    20    18    58     1      0.0000      0.6527           3
    21    20    22    57     1      0.0000      0.3347           3
    21    20    22    57     1      0.0000      0.3347           3
    21    20    22    24     1      0.0000      0.3347           3
    21    20    22    24     1      0.0000      0.3347           3
    21    20    22    23     1      0.0000      0.5021           3
    21    20    57    22     1      0.0000      0.3347           3
    21    20    57    22     1      0.0000      0.3347           3
    21    20    57    27     1      0.0000      0.3347           3
    21    20    57    27     1      0.0000      0.3347           3
    21    20    57    31     1      0.0000      0.3347           3
    21    20    57    31     1      0.0000      0.3347           3
    22    20    18    55     1      0.0000      0.4184           3
    22    20    18    58     1      0.0000      0.4184           3
    22    20    57    27     1      0.0000      0.5439           3
    22    20    57    27     1    180.0000      1.2134           2
    22    20    57    27     1      0.0000      0.4602           1
    22    20    57    31     1      0.0000      0.5439           3
    22    20    57    31     1    180.0000      1.2134           2
    22    20    57    31     1      0.0000      0.4602           1
    22    57    27    28     1      0.0000      0.3347           3
    22    57    27    28     1      0.0000      0.3347           3
    22    57    27    29     1      0.0000      0.3347           3
    22    57    27    29     1      0.0000      0.3347           3
    22    57    27    30     1      0.0000      0.3347           3
    22    57    27    30     1      0.0000      0.3347           3
    22    57    31    32     1      0.0000      0.3347           3
    22    57    31    32     1      0.0000      0.3347           3
    22    57    31    33     1      0.0000      0.3347           3
    22    57    31    33     1      0.0000      0.3347           3
    22    57    31    34     1      0.0000      0.3347           3
    22    57    31    34     1      0.0000      0.3347           3
    22    24    58    59     1    180.0000      0.4184           4
    22    24    58    59     1      0.0000      0.7113           3
    22    24    58    59     1    180.0000      4.2677           1
    22    24    58    59     1    180.0000      2.7196           4
    22    24    58    59     1    180.0000      0.1255           3
    22    24    58    59     1      0.0000      9.4558           1
    23    22    20    57     1      0.0000      0.3347           3
    23    22    20    57     1      0.0000      0.3347           3
    23    22    57    27     1      0.0000      0.3347           3
    23    22    57    27     1      0.0000      0.3347           3
    23    22    57    31     1      0.0000      0.3347           3
    23    22    57    31     1      0.0000      0.3347           3
    23    22    24    58     1      0.0000      0.6527           3
    23    22    24    25     1      0.0000      0.6527           3
    23    22    24    26     1      0.0000      0.6527           3
    24    22    20    57     1      0.0000      0.5439           3
    24    22    20    57     1    180.0000      1.2134           2
    24    22    20    57     1      0.0000      0.4602           1
    24    22    57    27     1      0.0000      0.5439           3
    24    22    57    27     1    180.0000      1.2134           2
    24    22    57    27     1      0.0000      0.4602           1
    24    22    57    31     1      0.0000      0.5439           3
    24    22    57    31     1    180.0000      1.2134           2
    24    22    57    31     1      0.0000      0.4602           1
    24    58    18    55     1      0.0000      0.0000           2
    24    58    59    60     1    180.0000     10.4600           2
    24    58    59    35     1    180.0000      1.0878           2
    24    58    59    35     1      0.0000      2.0920           1
    25    24    22    57     1      0.0000      0.6527           3
    25    24    58    59     1      0.0000      0.0000           2
    26    24    22    57     1      0.0000      0.6527           3
    26    24    58    59     1      0.0000      0.0000           2
    27    57    31    32     1      0.0000      0.3347           3
    27    57    31    32     1      0.0000      0.3347           3
    27    57    31    33     1      0.0000      0.3347           3
    27    57    31    33     1      0.0000      0.3347           3
    27    57    31    34     1      0.0000      0.3347           3
    27    57    31    34     1      0.0000      0.3347           3
    28    27    57    31     1      0.0000      0.3347           3
    28    27    57    31     1      0.0000      0.3347           3
    29    27    57    31     1      0.0000      0.3347           3
    29    27    57    31     1      0.0000      0.3347           3
    30    27    57    31     1      0.0000      0.3347           3
    30    27    57    31     1      0.0000      0.3347           3
    35    37    61    62     1    180.0000     10.4600           2
    35    37    61    63     1    180.0000      1.0878           2
    35    37    61    63     1      0.0000      2.0920           1
    35    67    39    40     1      0.0000      0.3347           3
    35    67    39    40     1      0.0000      0.3347           3
    35    67    39    41     1      0.0000      0.3347           3
    35    67    39    41     1      0.0000      0.3347           3
    35    67    39    42     1      0.0000      0.3347           3
    35    67    39    42     1      0.0000      0.3347           3
    35    67    43    44     1      0.0000      0.3347           3
    35    67    43    44     1      0.0000      0.3347           3
    35    67    43    45     1      0.0000      0.3347           3
    35    67    43    45     1      0.0000      0.3347           3
    35    67    43    46     1      0.0000      0.3347           3
    35    67    43    46     1      0.0000      0.3347           3
    35    67    47    48     1      0.0000      0.3347           3
    35    67    47    48     1      0.0000      0.3347           3
    35    67    47    49     1      0.0000      0.3347           3
    35    67    47    49     1      0.0000      0.3347           3
    35    67    47    50     1      0.0000      0.3347           3
    35    67    47    50     1      0.0000      0.3347           3
    36    35    59    58     1      0.0000      0.0000           2
    36    35    59    60     1      0.0000      3.3472           1
    36    35    59    60     1    180.0000      0.3347           3
    36    35    37    61     1      0.0000      0.0000           2
    36    35    37    38     1      0.0000      0.0000           2
    36    35    67    39     1      0.0000      0.6527           3
    36    35    67    43     1      0.0000      0.6527           3
    36    35    67    47     1      0.0000      0.6527           3
    37    35    59    58     1    180.0000      0.4184           1
    37    35    59    58     1    180.0000      8.8701           2
    37    35    59    60     1      0.0000      0.0000           2
    37    35    67    39     1      0.0000      0.4184           3
    37    35    67    43     1      0.0000      0.4184           3
    37    35    67    47     1      0.0000      0.4184           3
    37    61    63    64     1      0.0000      0.0000           2
    37    61    63    65     1      0.0000      0.0000           2
    37    61    63    66     1      0.0000      0.0000           2
    38    37    35    59     1      0.0000      0.0000           2
    38    37    35    67     1      0.0000      0.0000           2
    38    37    61    62     1    180.0000     10.4600           2
    38    37    61    62     1      0.0000      8.3680           1
    38    37    61    63     1    180.0000     10.4600           2
    39    67    35    59     1      0.0000      0.4184           3
    39    67    43    44     1      0.0000      0.3347           3
    39    67    43    44     1      0.0000      0.3347           3
    39    67    43    45     1      0.0000      0.3347           3
    39    67    43    45     1      0.0000      0.3347           3
    39    67    43    46     1      0.0000      0.3347           3
    39    67    43    46     1      0.0000      0.3347           3
    39    67    47    48     1      0.0000      0.3347           3
    39    67    47    48     1      0.0000      0.3347           3
    39    67    47    49     1      0.0000      0.3347           3
    39    67    47    49     1      0.0000      0.3347           3
    39    67    47    50     1      0.0000      0.3347           3
    39    67    47    50     1      0.0000      0.3347           3
    40    39    67    43     1      0.0000      0.3347           3
    40    39    67    43     1      0.0000      0.3347           3
    40    39    67    47     1      0.0000      0.3347           3
    40    39    67    47     1      0.0000      0.3347           3
    41    39    67    43     1      0.0000      0.3347           3
    41    39    67    43     1      0.0000      0.3347           3
    41    39    67    47     1      0.0000      0.3347           3
    41    39    67    47     1      0.0000      0.3347           3
    42    39    67    43     1      0.0000      0.3347           3
    42    39    67    43     1      0.0000      0.3347           3
    42    39    67    47     1      0.0000      0.3347           3
    42    39    67    47     1      0.0000      0.3347           3
    43    67    35    59     1      0.0000      0.4184           3
    43    67    47    48     1      0.0000      0.3347           3
    43    67    47    48     1      0.0000      0.3347           3
    43    67    47    49     1      0.0000      0.3347           3
    43    67    47    49     1      0.0000      0.3347           3
    43    67    47    50     1      0.0000      0.3347           3
    43    67    47    50     1      0.0000      0.3347           3
    44    43    67    47     1      0.0000      0.3347           3
    44    43    67    47     1      0.0000      0.3347           3
    45    43    67    47     1      0.0000      0.3347           3
    45    43    67    47     1      0.0000      0.3347           3
    46    43    67    47     1      0.0000      0.3347           3
    46    43    67    47     1      0.0000      0.3347           3
    47    67    35    59     1      0.0000      0.4184           3
    51     1    16    55     1      0.0000      0.0000           2
    55    18    20    57     1      0.0000      0.4184           3
    55    18    58    59     1    180.0000      1.6318           2
    55    18    58    59     1      0.0000      2.6778           1
    56    55    18    58     1      0.0000      0.0000           2
    57    20    18    58     1      0.0000      0.4184           3
    57    22    24    58     1      0.0000      0.4184           3
    58    59    35    67     1      0.0000      0.0000           4
    58    59    35    67     1    180.0000      2.9706           2
    59    35    37    61     1    180.0000      1.6318           2
    59    35    37    61     1      0.0000      2.6778           1
    60    59    35    67     1    180.0000      1.1297           2
    60    59    35    67     1    180.0000      0.1255           2
    60    59    35    67     1    180.0000      2.3012           3
    60    59    35    67     1      0.0000      3.0962           1
    61    37    35    67     1    180.0000      0.4184           4
    61    37    35    67     1      0.0000      0.7113           3
    61    37    35    67     1    180.0000      4.2677           1
    61    37    35    67     1    180.0000      2.7196           4
    61    37    35    67     1    180.0000      0.1255           3
    61    37    35    67     1      0.0000      9.4558           1
    62    61    63    64     1      0.0000      0.0000           2
    62    61    63    65     1      0.0000      0.0000           2
    62    61    63    66     1      0.0000      0.0000           2


; (fudged) 14-nonbonded pairs are defined below

[ pairs ]
;   I1   I4  
    1    8
    1   53
    1    7
    1   56
    1   18
    2   52
    2    6
    2    4
    2    5
    2   55
    2   17
    3   52
    3   55
    3   17
    3   11
    3    9
    3   10
    3   14
    3   54
    4   51
    4   16
    4    8
    4   53
    4    7
    5   51
    5   16
    5    8
    5   53
    5    7
    6   51
    6   16
    6   12
    6   13
    6   15
    7   11
    7    9
    7   10
    7   14
    7   54
    8   54
    8   15
    9   53
    9   14
    9   12
    9   13
   10   53
   10   14
   10   12
   10   13
   11   54
   12   53
   12   15
   13   53
   13   15
   15   54
   16   52
   16   20
   16   58
   16   19
   17   51
   17   56
   17   18
   18   23
   18   27
   18   31
   18   25
   18   26
   18   60
   18   35
   19   56
   19   22
   19   57
   19   21
   19   24
   19   59
   20   56
   20   59
   20   25
   20   26
   20   28
   20   29
   20   30
   20   32
   20   33
   20   34
   21   55
   21   58
   21   24
   21   23
   21   27
   21   31
   22   55
   22   28
   22   29
   22   30
   22   32
   22   33
   22   34
   22   59
   23   27
   23   31
   23   58
   23   25
   23   26
   24   27
   24   31
   24   55
   24   60
   24   35
   25   57
   25   59
   26   57
   26   59
   27   32
   27   33
   27   34
   28   31
   29   31
   30   31
   35   62
   35   63
   35   40
   35   41
   35   42
   35   44
   35   45
   35   46
   35   48
   35   49
   35   50
   36   58
   36   60
   36   61
   36   38
   36   39
   36   43
   36   47
   37   58
   37   60
   37   39
   37   43
   37   47
   37   64
   37   65
   37   66
   38   59
   38   67
   38   62
   38   63
   39   59
   39   44
   39   45
   39   46
   39   48
   39   49
   39   50
   40   43
   40   47
   41   43
   41   47
   42   43
   42   47
   43   59
   43   48
   43   49
   43   50
   44   47
   45   47
   46   47
   47   59
   51   55
   55   57
   55   59
   56   58
   57   58
   58   67
   59   61
   60   67
   61   67
   62   64
   62   65
   62   66


; ImProper Torsion parameters are defined below

[ dihedrals ]
;   I1    I2    I3    I4   TYPE   theta(deg) K(kJ/rad^2/mol)     N
    14    53    11    15     1    180.0000      4.6024           2
    53    14     6    54     1    180.0000     43.9320           2
    16    55     1    17     1    180.0000      4.6024           2
    55    56    16    18     1    180.0000     43.9320           2
    59    60    58    35     1    180.0000     43.9320           2
    37    61    35    38     1    180.0000      4.6024           2
    61    62    37    63     1    180.0000     43.9320           2