Dataset | Optimize on data 2

Galaxy Dataset ' Optimize on data 2'


REMARK  99 electronic Ligand Builder and Optimisation Workbench (eLBOW)
REMARK  99   - a module of PHENIX version 1.8.4-1496 (Mon Oct  4 12:30:00 2013)
REMARK  99   - file written: Sat Jun  4 08:14:07 2016
REMARK  99
REMARK  99   Input file: ligand-normal.pdb
REMARK  99   Quantum optimisation: True
REMARK  99   Method: AM1
REMARK  99   Random seed: 3628800
FORMUL   1  LIG    C6 H7 N3 O 
COMPND    ligand-opt.pdb 
AUTHOR    GENERATED BY OPEN BABEL 2.3.2
HETATM    1  C01 LIG     1       0.520  -1.134  -0.507  1.00  0.00           C  
HETATM    2  C02 LIG     1       1.259  -2.061   0.215  1.00  0.00           C  
HETATM    3  N01 LIG     1       1.652  -1.945   1.493  1.00  0.00           N  
HETATM    4  C03 LIG     1       1.273  -0.780   2.090  1.00  0.00           C  
HETATM    5  C04 LIG     1       0.532   0.212   1.431  1.00  0.00           C  
HETATM    6  C05 LIG     1       0.115   0.051   0.110  1.00  0.00           C  
HETATM    7  C   LIG     1      -0.743   1.108  -0.577  1.00  0.00           C  
HETATM    8  O   LIG     1      -1.000   2.145  -0.036  1.00  0.00           O  
HETATM    9  N02 LIG     1      -1.271   0.817  -1.865  1.00  0.00           N  
HETATM   10  N   LIG     1      -2.338   1.582  -2.351  1.00  0.00           N  
HETATM   11 H011 LIG     1       0.227  -1.400  -1.514  1.00  0.00           H  
HETATM   12 H021 LIG     1       1.530  -3.034  -0.248  1.00  0.00           H  
HETATM   13 H031 LIG     1       1.593  -0.714   3.131  1.00  0.00           H  
HETATM   14 H041 LIG     1       0.346   1.117   2.021  1.00  0.00           H  
HETATM   15 H022 LIG     1      -0.765   0.251  -2.550  1.00  0.00           H  
HETATM   16  HN2 LIG     1      -2.956   0.942  -2.864  1.00  0.00           H  
HETATM   17  HN3 LIG     1      -2.028   2.273  -3.052  1.00  0.00           H  
CONECT    1    2   11    6                                            
CONECT    2    1   12    3                                            
CONECT    3    2    4                                                 
CONECT    4    3   13    5                                            
CONECT    5    4    6   14                                            
CONECT    6    1    5    7                                            
CONECT    7    6    9    8                                            
CONECT    8    7                                                      
CONECT    9    7   10   15                                            
CONECT   10    9   16   17                                            
CONECT   11    1                                                      
CONECT   12    2                                                      
CONECT   13    4                                                      
CONECT   14    5                                                      
CONECT   15    9                                                      
CONECT   16   10                                                      
CONECT   17   10                                                      
MASTER        0    0    0    0    0    0    0    0   17    0   17    0
END