* LIGAND DATABASE FILE (OPLS2005)
*
BMT      30    29     51     66     144
    1     0 M   N    _N__     1     1.33000   115.29485   180.00000
    2     1 M   CT   _CN_     2     1.52380   120.94367     0.00000
    3     2 S   HC   1HN_    14     1.06835   113.84199     9.72836
    4     2 S   HC   2HN_    15     1.07158   109.48656   126.40413
    5     2 S   HC   3HN_    16     1.08066   111.37211  -111.34840
    6     1 M   CT1  _CA_     3     1.53045   124.00648   180.00000
    7     6 S   HC   _HA_    17     1.08414   113.36692   -53.33937
    8     6 M   C    _C__     4     1.53254   108.71376   180.00000
    9     8 S   O    _O__    12     1.21542   120.57798     0.00000
   10     6 S   CT   _CB_     5     1.56651   114.59616    53.33937
   11    10 S   HC   _HB_    18     1.08351   106.67168  -176.76850
   12    10 S   CT   _CG2     6     1.55380   113.76541   -54.92118
   13    10 S   OH   _OG1    13     1.42096   108.05344    64.48750
   14    13 S   HO   _HG1    19     0.95950   108.00626   118.97070
   15    12 S   HC   _HG2    20     1.07317   111.86775    68.09528
   16    12 S   CT   _CD1     7     1.53598   109.04838   -50.77907
   17    16 S   HC   1HD1    21     1.07894   110.52606   -41.90035
   18    16 S   HC   2HD1    22     1.08114   109.52737    77.76825
   19    16 S   HC   3HD1    23     1.08036   110.22834  -162.88716
   20    12 S   CT   _CD2     8     1.54726   111.72619  -172.58484
   21    20 S   HC   1HD2    24     1.08069   109.49391   -64.03820
   22    20 S   HC   2HD2    25     1.07971   109.59329   176.90339
   23    20 S   CM   _CE_     9     1.53226   111.44303    56.62272
   24    23 S   HC   _HE_    26     1.07975   119.47559    49.90632
   25    23 S   CM   _CZ_    10     1.38140   121.25491  -129.98951
   26    25 S   HC   _HZ_    27     1.08012   118.99443    -0.10653
   27    25 S   CT   _CH_    11     1.52859   121.89548   179.74056
   28    27 S   HC   1HH_    28     1.08009   109.13467   -83.24292
   29    27 S   HC   2HH_    29     1.07952   109.25724    36.89923
   30    27 S   HC   3HH_    30     1.08045   109.12722   156.97068
  12   7   3   2   1  11   6   5   1  13   6  13   4   1   8   7
   3   2   1   7   4   3   7   3   5   4   3   2   1   1
    2     6     8    10    12     9    13     3     4     5     7    11  
    6     8    10     3     4     5     7  
    4     5     6  
    5     6  
    6  
    8    10    12    16    20     9    13     7    11    14    15  
   11     8     9    10    12    13  
   10    12     9    13    11  
   10  
   12    16    20    23    13    11    14    15    17    18    19    21    22  
   14    15    12    13    16    20  
   16    20    23    25    13    14    15    17    18    19    21    22    24  
   14    15    16    20  
    0  
   17    18    19    21    22    16    20    23  
   20    23    17    18    19    21    22  
   18    19    20  
   19    20  
   20  
   23    25    27    21    22    24    26  
   22    24    23    25  
   24    23    25  
   25    27    24    26    28    29    30  
   26    25    27  
   27    26    28    29    30  
   28    29    30    27  
   28    29    30  
   29    30  
   30  
    0  
NBON
    1   3.2500   0.1700  -0.1400   1.8100   1.6000   0.054801302  -1.445846770
    2   3.5000   0.0660  -0.1100   1.9750   1.7500   0.005000000  -0.741685710
    3   2.5000   0.0300   0.0600   1.3810   1.2100   0.008598240   0.268726247
    4   2.5000   0.0300   0.0600   1.3810   1.2100   0.008598240   0.268726247
    5   2.5000   0.0300   0.0600   1.3810   1.2100   0.008598240   0.268726247
    6   3.5000   0.0660   0.0100   1.9750   1.7500   0.005000000  -0.741685710
    7   2.5000   0.0300   0.0600   1.3810   1.2100   0.008598240   0.268726247
    8   3.7500   0.1050   0.5000   1.9250   1.7000   0.001000000  -0.126889456
    9   2.9600   0.2100  -0.5000   1.5250   1.4250   0.001000000  -1.480495490
   10   3.5000   0.0660   0.2050   1.9750   1.7500   0.005000000  -0.741685710
   11   2.5000   0.0300   0.0600   1.4250   1.2500   0.008598240   0.268726247
   12   3.5000   0.0660  -0.0600   1.9750   1.7500   0.005000000  -0.741685710
   13   3.1200   0.1700  -0.6830   1.7660   1.5600   0.021068034  -0.322181743
   14   0.5000   0.0300   0.4180   0.9960   0.8600   0.030040813  -0.651083722
   15   2.5000   0.0300   0.0600   1.4250   1.2500   0.008598240   0.268726247
   16   3.5000   0.0660  -0.1800   1.9750   1.7500   0.005000000  -0.741685710
   17   2.5000   0.0300   0.0600   1.4250   1.2500   0.008598240   0.268726247
   18   2.5000   0.0300   0.0600   1.4250   1.2500   0.008598240   0.268726247
   19   2.5000   0.0300   0.0600   1.4250   1.2500   0.008598240   0.268726247
   20   3.5000   0.0660  -0.1200   1.9750   1.7500   0.005000000  -0.741685710
   21   2.5000   0.0300   0.0600   1.4250   1.2500   0.008598240   0.268726247
   22   2.5000   0.0300   0.0600   1.4250   1.2500   0.008598240   0.268726247
   23   3.5500   0.0760  -0.1150   2.0020   1.7750   0.023028004  -0.852763146
   24   2.4200   0.0300   0.1150   1.4250   1.2500   0.008598240   0.268726247
   25   3.5500   0.0760  -0.1150   2.0020   1.7750   0.023028004  -0.852763146
   26   2.4200   0.0300   0.1150   1.4250   1.2500   0.008598240   0.268726247
   27   3.5000   0.0660  -0.1800   1.9750   1.7500   0.005000000  -0.741685710
   28   2.5000   0.0300   0.0600   1.4250   1.2500   0.008598240   0.268726247
   29   2.5000   0.0300   0.0600   1.4250   1.2500   0.008598240   0.268726247
   30   2.5000   0.0300   0.0600   1.4250   1.2500   0.008598240   0.268726247
BOND
    1     2   337.000  1.449
    1     6   337.000  1.449
    2     3   340.000  1.090
    2     4   340.000  1.090
    2     5   340.000  1.090
    6     8   317.000  1.522
    6    10   268.000  1.529
    6     7   340.000  1.090
    8     9   570.000  1.229
   10    12   268.000  1.529
   10    13   320.000  1.410
   10    11   340.000  1.090
   12    16   268.000  1.529
   12    20   268.000  1.529
   12    15   340.000  1.090
   16    17   340.000  1.090
   16    18   340.000  1.090
   16    19   340.000  1.090
   20    23   317.000  1.510
   20    21   340.000  1.090
   20    22   340.000  1.090
   23    25   549.000  1.340
   23    24   340.000  1.080
   25    27   317.000  1.510
   25    26   340.000  1.080
   27    28   340.000  1.090
   27    29   340.000  1.090
   27    30   340.000  1.090
   13    14   553.000  0.945
THET
    1     2     3    35.00000  109.50000
    1     2     4    35.00000  109.50000
    1     2     5    35.00000  109.50000
    1     6     8    63.00000  110.10000
    1     6    10    80.00000  109.70000
    1     6     7    35.00000  109.50000
    6     1     2    70.00000  118.74000
    6     8     9    80.00000  120.40000
    6    10    12    58.35000  112.70000
    6    10    13    50.00000  109.50000
    6    10    11    37.50000  110.70000
   10     6     8    63.00000  111.10000
   10    12    16    58.35000  112.70000
   10    12    20    58.35000  112.70000
   10    12    15    37.50000  110.70000
   10    13    14    55.00000  108.50000
   12    16    17    37.50000  110.70000
   12    16    18    37.50000  110.70000
   12    16    19    37.50000  110.70000
   12    20    23    70.00000  112.02700
   12    20    21    37.50000  110.70000
   12    20    22    37.50000  110.70000
   20    12    16    58.35000  112.70000
   20    23    25    70.00000  124.00000
   20    23    24    35.00000  117.00000
   23    25    27    70.00000  124.00000
   23    25    26    35.00000  120.00000
   25    27    28    35.00000  109.50000
   25    27    29    35.00000  109.50000
   25    27    30    35.00000  109.50000
   13    10    12    50.00000  109.50000
    4     2     3    33.00000  107.80000
    5     2     3    33.00000  107.80000
    5     2     4    33.00000  107.80000
    7     6     8    35.00000  109.50000
    7     6    10    37.50000  110.70000
   11    10    12    37.50000  110.70000
   11    10    13    35.00000  109.50000
   15    12    16    37.50000  110.70000
   15    12    20    37.50000  110.70000
   18    16    17    33.00000  107.80000
   19    16    17    33.00000  107.80000
   19    16    18    33.00000  107.80000
   21    20    23    35.00000  109.50000
   22    20    23    35.00000  109.50000
   22    20    21    33.00000  107.80000
   24    23    25    35.00000  120.00000
   26    25    27    35.00000  117.00000
   29    27    28    33.00000  107.80000
   30    27    28    33.00000  107.80000
   30    27    29    33.00000  107.80000
PHI
    1     6     8     9   0.00000  1.0 1.0
    1     6    10    12   0.42250  1.0 1.0
    1     6    10    12  -0.48100 -1.0 2.0
    1     6    10    12   0.35650  1.0 3.0
    1     6    10    13   2.71450  1.0 1.0
    1     6    10    13  -0.43950 -1.0 2.0
    1     6    10    13   0.52900  1.0 3.0
    1     6    10    11   0.23200  1.0 3.0
    2     1     6     8   0.17850 -1.0 2.0
    2     1     6    10  -0.05900 -1.0 2.0
    2     1     6     7   0.00000  1.0 1.0
    6     1     2     3   0.00000  1.0 1.0
    6     1     2     4   0.00000  1.0 1.0
    6     1     2     5   0.00000  1.0 1.0
    6    10    12    16   0.56750  1.0 1.0
    6    10    12    16  -0.07550 -1.0 2.0
    6    10    12    16   0.20000  1.0 3.0
    6    10    12    20   0.56750  1.0 1.0
    6    10    12    20  -0.07550 -1.0 2.0
    6    10    12    20   0.20000  1.0 3.0
    6    10    12    15   0.15000  1.0 3.0
    6    10    13    14  -0.49550  1.0 1.0
    6    10    13    14  -0.43450 -1.0 2.0
    6    10    13    14   0.36950  1.0 3.0
    8     6    10    12  -0.84850  1.0 1.0
    8     6    10    12  -0.22800 -1.0 2.0
    8     6    10    12   0.29250  1.0 3.0
    8     6    10    13  -2.82700  1.0 1.0
    8     6    10    13  -0.43600 -1.0 2.0
    8     6    10    11  -0.03800  1.0 3.0
   10     6     8     9   0.00000  1.0 1.0
   10    12    16    17   0.15000  1.0 3.0
   10    12    16    18   0.15000  1.0 3.0
   10    12    16    19   0.15000  1.0 3.0
   10    12    20    23   0.34400  1.0 1.0
   10    12    20    23   0.09450 -1.0 2.0
   10    12    20    23   0.11100  1.0 3.0
   10    12    20    21   0.15000  1.0 3.0
   10    12    20    22   0.15000  1.0 3.0
   12    10    13    14  -0.11600  1.0 1.0
   12    10    13    14  -0.09450 -1.0 2.0
   12    10    13    14   0.21250  1.0 3.0
   12    20    23    25   0.09850  1.0 1.0
   12    20    23    25   0.15250 -1.0 2.0
   12    20    23    25  -0.50650  1.0 3.0
   12    20    23    24   0.00000  1.0 1.0
   16    12    20    23   0.34400  1.0 1.0
   16    12    20    23   0.09450 -1.0 2.0
   16    12    20    23   0.11100  1.0 3.0
   16    12    20    21   0.15000  1.0 3.0
   16    12    20    22   0.15000  1.0 3.0
   20    12    16    17   0.15000  1.0 3.0
   20    12    16    18   0.15000  1.0 3.0
   20    12    16    19   0.15000  1.0 3.0
   20    23    25    27   7.00000 -1.0 2.0
   20    23    25    26   7.00000 -1.0 2.0
   23    25    27    28   0.00000  1.0 1.0
   23    25    27    29   0.00000  1.0 1.0
   23    25    27    30   0.00000  1.0 1.0
   13    10    12    16   0.86500  1.0 1.0
   13    10    12    16  -0.17500 -1.0 2.0
   13    10    12    16   0.20800  1.0 3.0
   13    10    12    20   0.86500  1.0 1.0
   13    10    12    20  -0.17500 -1.0 2.0
   13    10    12    20   0.20800  1.0 3.0
   13    10    12    15   0.23400  1.0 3.0
    7     6     8     9   0.00000  1.0 1.0
    7     6    10    12   0.15000  1.0 3.0
    7     6    10    13   0.23400  1.0 3.0
    7     6    10    11   0.15000  1.0 3.0
   11    10    12    16   0.15000  1.0 3.0
   11    10    12    20   0.15000  1.0 3.0
   11    10    12    15   0.15000  1.0 3.0
   11    10    13    14   0.19450  1.0 3.0
   15    12    16    17   0.15000  1.0 3.0
   15    12    16    18   0.15000  1.0 3.0
   15    12    16    19   0.15000  1.0 3.0
   15    12    20    23   0.15000  1.0 3.0
   15    12    20    21   0.15000  1.0 3.0
   15    12    20    22   0.15000  1.0 3.0
   21    20    23    25   0.00000  1.0 1.0
   21    20    23    24   0.33100  1.0 3.0
   22    20    23    25   0.00000  1.0 1.0
   22    20    23    24   0.33100  1.0 3.0
   24    23    25    27   7.00000 -1.0 2.0
   24    23    25    26   7.00000 -1.0 2.0
   26    25    27    28   0.33100  1.0 3.0
   26    25    27    29   0.33100  1.0 3.0
   26    25    27    30   0.33100  1.0 3.0
IPHI
   20    24    23    25  15.00000 -1.0 2.0
   27    26    25    23  15.00000 -1.0 2.0
END
