* LIGAND DATABASE FILE (OPLS2001)
*
SERB     13    12     20     24      56
    1     0 M   N3   _N__     1    51.81373   126.92108  -171.23337
    2     1 S   H    _H1_    11     1.01000   107.13763  -156.35090
    3     1 S   H    _H2_    12     1.01000   143.25201    18.01321
    4     1 S   H    _H3_    13     1.01000    60.12285   100.67191
    5     1 M   CT1  _CA_     2     1.45197    53.34818   -54.46483
    6     5 S   HC   _HA_     8     1.11300   108.82625  -157.79916
    7     5 M   C    _C__     3     1.53725   110.51900    82.75290
    8     7 S   O    _O__     4     1.22926   121.07024     0.02798
    9     5 S   CT   _CB_     5     1.53393   106.56371   -40.59904
   10     9 S   HC   _HB2     9     1.11300   109.38275   -59.93174
   11     9 S   HC   _HB3    10     1.11300   109.38284    59.87338
   12     9 S   OH   _OG_     6     1.43280   109.89489   179.97202
   13    12 S   HO   _HG_     7     0.96203   108.32659  -179.98022
  11   6   5   4   8   6   5   1   4   3   2   1   1
    5     7     8     9    12     6    10    11     2     3     4  
    3     4     5     6     7     9  
    4     5     6     7     9  
    5     6     7     9  
    7     8     9    12    13     6    10    11  
   10    11     7     8     9    12  
    8     9    12    10    11  
    9  
   12    13    10    11  
   11    12    13  
   12    13  
   13  
    0  
NBON
    1   3.2500   0.1700  -0.3000   2.1000   1.6250  -0.100907100   4.805719700
    2   0.5000   0.0300   0.3300   0.9960   0.8600   0.079817800  -1.129220000
    3   0.5000   0.0300   0.3300   0.9960   0.8600   0.079817800  -1.129220000
    4   0.5000   0.0300   0.3300   0.9960   0.8600   0.079817800  -1.129220000
    5   3.5000   0.0660   0.2500   1.9750   1.7500   0.000085900  -0.754493700
    6   2.5000   0.0300   0.0600   1.4250   1.2500   0.008394800   0.285390400
    7   3.7500   0.1050   0.5000   2.1120   1.8750  -0.026933700  -0.722204000
    8   2.9600   0.2100  -0.5000   1.6780   1.4800   0.010478200   0.635855300
    9   3.5000   0.0660   0.1450   1.9750   1.7500   0.000085900  -0.754493700
   10   2.5000   0.0300   0.0600   1.4250   1.2500   0.008394800   0.285390400
   11   2.5000   0.0300   0.0600   1.4250   1.2500   0.008394800   0.285390400
   12   3.1200   0.1700  -0.6830   1.7660   1.5600   0.009360800   0.302472000
   13   0.5000   0.0300   0.4180   0.9960   0.8600   0.079817800  -1.129220000
BOND
    1     5   367.000  1.471
    1     2   434.000  1.010
    1     3   434.000  1.010
    1     4   434.000  1.010
    5     7   317.000  1.522
    5     9   268.000  1.529
    5     6   340.000  1.090
    7     8   570.000  1.229
    9    12   320.000  1.410
    9    10   340.000  1.090
    9    11   340.000  1.090
   12    13   553.000  0.945
THET
    1     5     7    80.00000  111.20000
    1     5     9    80.00000  111.20000
    1     5     6    35.00000  109.50000
    5     7     8    80.00000  120.40000
    5     9    12    50.00000  109.50000
    5     9    10    37.50000  110.70000
    5     9    11    37.50000  110.70000
    9     5     7    63.00000  111.10000
    9    12    13    55.00000  108.50000
    6     5     7    35.00000  109.50000
    6     5     9    37.50000  110.70000
   10     9    12    35.00000  109.50000
   11     9    12    35.00000  109.50000
   11     9    10    33.00000  107.80000
    2     1     5    35.00000  109.50000
    3     1     5    35.00000  109.50000
    3     1     2    35.00000  109.50000
    4     1     5    35.00000  109.50000
    4     1     2    35.00000  109.50000
    4     1     3    35.00000  109.50000
PHI
    1     5     7     8   0.00000  1.0 1.0
    1     5     9    12   2.71450  1.0 1.0
    1     5     9    12  -0.43950 -1.0 2.0
    1     5     9    12   0.52900  1.0 3.0
    1     5     9    10   0.23200  1.0 3.0
    1     5     9    11   0.23200  1.0 3.0
    5     9    12    13  -0.49550  1.0 1.0
    5     9    12    13  -0.43450 -1.0 2.0
    5     9    12    13   0.36950  1.0 3.0
    7     5     9    12  -2.82700  1.0 1.0
    7     5     9    12  -0.43600 -1.0 2.0
    7     5     9    10  -0.03800  1.0 3.0
    7     5     9    11  -0.03800  1.0 3.0
    9     5     7     8   0.00000  1.0 1.0
    6     5     7     8   0.00000  1.0 1.0
    6     5     9    12   0.23400  1.0 3.0
    6     5     9    10   0.15000  1.0 3.0
    6     5     9    11   0.15000  1.0 3.0
   10     9    12    13   0.22500  1.0 3.0
   11     9    12    13   0.22500  1.0 3.0
    2     1     5     7   0.17350  1.0 3.0
    2     1     5     9   0.17350  1.0 3.0
    2     1     5     6   0.13050  1.0 3.0
    3     1     5     7   0.17350  1.0 3.0
    3     1     5     9   0.17350  1.0 3.0
    3     1     5     6   0.13050  1.0 3.0
    4     1     5     7   0.17350  1.0 3.0
    4     1     5     9   0.17350  1.0 3.0
    4     1     5     6   0.13050  1.0 3.0
IPHI
END
