* LIGAND DATABASE FILE (OPLS2001)
*
GLNZ     20    19     33     46      95
    1     0 M   N3   _N__     1    18.27457   110.80372  -147.33330
    2     1 S   H    _H1_    18     1.01049   101.15640  -152.69245
    3     1 S   H    _H2_    19     1.01001   142.26961    -8.67935
    4     1 S   H    _H3_    20     1.01000    79.32015    99.39434
    5     1 M   CT   _CA_     2     1.45651    37.08730   -44.99719
    6     5 S   HC   _HA_    13     1.11279   107.50062  -146.24480
    7     5 M   C    _C__     3     1.53561   109.06342    97.39230
    8     7 S   O2   _O__     4     1.23070   121.25211     0.05595
    9     7 S   O2   _OXT    10     1.36415   115.38980  -180.00000
   10     5 S   CT   _CB_     5     1.54463   111.34105   -28.73764
   11    10 S   HC   _HB2    14     1.11289   107.34733   -58.75803
   12    10 S   HC   _HB3    15     1.11290   107.33780    58.82222
   13    10 S   CT   _CG_     6     1.53827   117.84919  -179.97202
   14    13 S   HC   _HG2    16     1.11288   108.15262   -59.16157
   15    13 S   HC   _HG3    17     1.11315   108.14403    59.16304
   16    13 S   C    _CD_     7     1.52190   114.80284  -179.98022
   17    16 S   O    _OE1     8     1.22588   121.23513    89.94773
   18    16 S   N    _NE2     9     1.32923   117.05668   -89.64145
   19    18 S   H    HE21    11     1.00945   118.53244  -179.78239
   20    18 S   H    HE22    12     1.00800   120.44625    -0.41590
  12   6   5   4  11   7   6   2   1   8   5   4   7   4   3   4
   3   2   1   1
    5     7     8    10    13     9     6    11    12     2     3     4  
    3     4     5     6     7    10  
    4     5     6     7    10  
    5     6     7    10  
    7     8    10    13    16     9     6    11    12    14    15  
   11    12     7     8     9    10    13  
    8    10    13     9    11    12  
   10     9  
   10  
   13    16    17    18    11    12    14    15  
   12    14    15    13    16  
   14    15    13    16  
   16    17    18    19    20    14    15  
   15    16    17    18  
   16    17    18  
   17    18    19    20  
   18    19    20  
   19    20  
   20  
    0  
NBON
    1   3.2500   0.1700  -0.3520   2.1000   1.6250  -0.100907100   4.805719700
    2   0.5000   0.0300   0.3170   0.9960   0.8600   0.079817800  -1.129220000
    3   0.5000   0.0300   0.3170   0.9960   0.8600   0.079817800  -1.129220000
    4   0.5000   0.0300   0.3170   0.9960   0.8600   0.079817800  -1.129220000
    5   3.5000   0.0660   0.0450   1.9750   1.7500   0.000085900  -0.754493700
    6   2.5000   0.0300   0.0740   1.4250   1.2500   0.008394800   0.285390400
    7   3.7500   0.1050   0.7000   2.1120   1.8750  -0.026933700  -0.722204000
    8   2.9600   0.2100  -0.7090   1.6780   1.4800  -0.350477400  15.005156000
    9   2.9600   0.2100  -0.7090   1.6780   1.4800  -0.350477400  15.005156000
   10   3.5000   0.0660  -0.1200   1.9750   1.7500   0.000085900  -0.754493700
   11   2.5000   0.0300   0.0600   1.4250   1.2500   0.008394800   0.285390400
   12   2.5000   0.0300   0.0600   1.4250   1.2500   0.008394800   0.285390400
   13   3.5000   0.0660  -0.1200   1.9750   1.7500   0.000085900  -0.754493700
   14   2.5000   0.0300   0.0600   1.4250   1.2500   0.008394800   0.285390400
   15   2.5000   0.0300   0.0600   1.4250   1.2500   0.008394800   0.285390400
   16   3.7500   0.1050   0.5000   2.1120   1.8750  -0.026933700  -0.722204000
   17   2.9600   0.2100  -0.5000   1.6780   1.4800   0.010478200   0.635855300
   18   3.2500   0.1700  -0.7600   1.9200   1.7000   0.168599800  -5.228863800
   19   0.5000   0.0300   0.3800   0.9960   0.8600   0.079817800  -1.129220000
   20   0.5000   0.0300   0.3800   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    10   268.000  1.529
    5     6   340.000  1.090
    7     8   656.000  1.250
    7     9   656.000  1.250
   10    13   268.000  1.529
   10    11   340.000  1.090
   10    12   340.000  1.090
   13    16   317.000  1.522
   13    14   340.000  1.090
   13    15   340.000  1.090
   16    17   570.000  1.229
   16    18   490.000  1.335
   18    19   434.000  1.010
   18    20   434.000  1.010
THET
    1     5     7    80.00000  109.26000
    1     5    10    80.00000  111.20000
    1     5     6    35.00000  109.50000
    5     7     8    70.00000  117.00000
    5     7     9    70.00000  117.00000
    5    10    13    58.35000  112.70000
    5    10    11    37.50000  110.70000
    5    10    12    37.50000  110.70000
   10     5     7    70.00000  109.69300
   10    13    16    63.00000  111.10000
   10    13    14    37.50000  110.70000
   10    13    15    37.50000  110.70000
   13    16    17    80.00000  120.40000
   13    16    18    70.00000  116.60000
   16    18    19    35.00000  119.80000
   16    18    20    35.00000  119.80000
   18    16    17    80.00000  122.90000
    9     7     8    80.00000  126.00000
   20    18    19    35.00000  120.00000
    6     5     7    35.00000  109.50000
    6     5    10    37.50000  110.70000
   11    10    13    37.50000  110.70000
   12    10    13    37.50000  110.70000
   12    10    11    33.00000  107.80000
   14    13    16    35.00000  109.50000
   15    13    16    35.00000  109.50000
   15    13    14    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   0.30150 -1.0 2.0
    1     5     7     9   0.30150 -1.0 2.0
    1     5    10    13   1.36600  1.0 1.0
    1     5    10    13  -0.11450 -1.0 2.0
    1     5    10    13   0.24250  1.0 3.0
    1     5    10    11   0.19200  1.0 3.0
    1     5    10    12   0.19200  1.0 3.0
    5    10    13    16  -0.95700  1.0 1.0
    5    10    13    16  -0.18200 -1.0 2.0
    5    10    13    16   0.29450  1.0 3.0
    5    10    13    14   0.15000  1.0 3.0
    5    10    13    15   0.15000  1.0 3.0
    7     5    10    13  -1.63150  1.0 1.0
    7     5    10    13  -0.43550 -1.0 2.0
    7     5    10    13   0.24500  1.0 3.0
    7     5    10    11  -0.11250  1.0 3.0
    7     5    10    12  -0.11250  1.0 3.0
   10     5     7     8   0.41150 -1.0 2.0
   10     5     7     9   0.41150 -1.0 2.0
   10    13    16    17   0.58300 -1.0 2.0
   10    13    16    18  -0.14500  1.0 1.0
   10    13    16    18   1.31050 -1.0 2.0
   10    13    16    18  -0.88900  1.0 3.0
   13    16    18    19   2.45000 -1.0 2.0
   13    16    18    20   2.45000 -1.0 2.0
   17    16    18    19   2.45000 -1.0 2.0
   17    16    18    20   2.45000 -1.0 2.0
    6     5     7     8   0.00000  1.0 1.0
    6     5     7     9   0.00000  1.0 1.0
    6     5    10    13   0.15000  1.0 3.0
    6     5    10    11   0.15000  1.0 3.0
    6     5    10    12   0.15000  1.0 3.0
   11    10    13    16  -0.05000  1.0 3.0
   11    10    13    14   0.15000  1.0 3.0
   11    10    13    15   0.15000  1.0 3.0
   12    10    13    16  -0.05000  1.0 3.0
   12    10    13    14   0.15000  1.0 3.0
   12    10    13    15   0.15000  1.0 3.0
   14    13    16    17   0.00000  1.0 1.0
   14    13    16    18   0.00000  1.0 1.0
   15    13    16    17   0.00000  1.0 1.0
   15    13    16    18   0.00000  1.0 1.0
    2     1     5     7   0.17350  1.0 3.0
    2     1     5    10   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    10   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    10   0.17350  1.0 3.0
    4     1     5     6   0.13050  1.0 3.0
IPHI
    9     5     7     8  10.50000 -1.0 2.0
   13    18    16    17  10.50000 -1.0 2.0
   20    16    18    19   1.00000 -1.0 2.0
END
