#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
2QC     2QC      1-[4-(1,2,3-thiadiazol-4-yl)phenyl]methanamine     NON-POLYMER     22     13     .     
#
data_comp_2QC
#
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
2QC     CAE     C       CR16    0       7.752       -17.639     -1.427      
2QC     CAF     C       CR16    0       7.515       -16.389     -0.874      
2QC     CAK     C       CR6     0       6.227       -15.875     -0.799      
2QC     CAL     C       CH2     0       5.972       -14.514     -0.197      
2QC     NAM     N       NT2     0       5.779       -13.465     -1.207      
2QC     CAJ     C       CR16    0       5.179       -16.642     -1.291      
2QC     CAI     C       CR16    0       5.410       -17.892     -1.846      
2QC     CAD     C       CR6     0       6.702       -18.413     -1.920      
2QC     CAC     C       CR5     0       6.958       -19.737     -2.507      
2QC     NAB     N       NRD5    0       6.083       -20.755     -2.224      
2QC     NAA     N       NRD5    0       6.447       -21.896     -2.827      
2QC     SAG     S       S2      0       7.816       -21.707     -3.695      
2QC     CAH     C       CR15    0       8.010       -20.092     -3.326      
2QC     H1      H       H       0       8.634       -17.971     -1.468      
2QC     H2      H       H       0       8.239       -15.882     -0.545      
2QC     H3      H       H       0       6.730       -14.239     0.370       
2QC     H4      H       H       0       5.165       -14.530     0.367       
2QC     H5      H       H       0       5.045       -13.769     -1.755      
2QC     H6      H       H       0       6.576       -13.484     -1.752      
2QC     H8      H       H       0       4.298       -16.308     -1.249      
2QC     H9      H       H       0       4.684       -18.397     -2.174      
2QC     H11     H       H       0       8.722       -19.564     -3.645      
loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.aromatic
_chem_comp_bond.value_dist_nucleus
_chem_comp_bond.value_dist_nucleus_esd
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
2QC         CAE         CAF      DOUBLE       y     1.384  0.0100     1.384  0.0100
2QC         CAE         CAD      SINGLE       y     1.391  0.0100     1.391  0.0100
2QC         CAF         CAK      SINGLE       y     1.385  0.0100     1.385  0.0100
2QC         CAK         CAL      SINGLE       n     1.510  0.0100     1.510  0.0100
2QC         CAK         CAJ      DOUBLE       y     1.385  0.0100     1.385  0.0100
2QC         CAL         NAM      SINGLE       n     1.467  0.0144     1.467  0.0144
2QC         CAJ         CAI      SINGLE       y     1.384  0.0100     1.384  0.0100
2QC         CAI         CAD      DOUBLE       y     1.391  0.0100     1.391  0.0100
2QC         CAD         CAC      SINGLE       n     1.469  0.0100     1.469  0.0100
2QC         CAC         NAB      SINGLE       y     1.364  0.0100     1.364  0.0100
2QC         CAC         CAH      DOUBLE       y     1.371  0.0200     1.371  0.0200
2QC         NAB         NAA      DOUBLE       y     1.324  0.0200     1.324  0.0200
2QC         NAA         SAG      SINGLE       y     1.652  0.0200     1.652  0.0200
2QC         SAG         CAH      SINGLE       y     1.695  0.0200     1.695  0.0200
2QC         CAE          H1      SINGLE       n     1.082  0.0130     0.943  0.0200
2QC         CAF          H2      SINGLE       n     1.082  0.0130     0.943  0.0173
2QC         CAL          H3      SINGLE       n     1.089  0.0100     0.985  0.0198
2QC         CAL          H4      SINGLE       n     1.089  0.0100     0.985  0.0198
2QC         NAM          H5      SINGLE       n     1.036  0.0160     0.965  0.0200
2QC         NAM          H6      SINGLE       n     1.036  0.0160     0.965  0.0200
2QC         CAJ          H8      SINGLE       n     1.082  0.0130     0.943  0.0173
2QC         CAI          H9      SINGLE       n     1.082  0.0130     0.943  0.0200
2QC         CAH         H11      SINGLE       n     1.082  0.0130     0.942  0.0200
loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
2QC         CAF         CAE         CAD     120.784    1.50
2QC         CAF         CAE          H1     119.690    1.50
2QC         CAD         CAE          H1     119.526    1.50
2QC         CAE         CAF         CAK     120.809    1.50
2QC         CAE         CAF          H2     119.518    1.50
2QC         CAK         CAF          H2     119.674    1.50
2QC         CAF         CAK         CAL     120.769    2.59
2QC         CAF         CAK         CAJ     118.461    1.50
2QC         CAL         CAK         CAJ     120.769    2.59
2QC         CAK         CAL         NAM     112.424    2.20
2QC         CAK         CAL          H3     110.855    3.00
2QC         CAK         CAL          H4     110.855    3.00
2QC         NAM         CAL          H3     107.542    2.93
2QC         NAM         CAL          H4     107.542    2.93
2QC          H3         CAL          H4     107.838    1.50
2QC         CAL         NAM          H5     104.789    3.00
2QC         CAL         NAM          H6     104.789    3.00
2QC          H5         NAM          H6     107.163    3.00
2QC         CAK         CAJ         CAI     120.809    1.50
2QC         CAK         CAJ          H8     119.674    1.50
2QC         CAI         CAJ          H8     119.518    1.50
2QC         CAJ         CAI         CAD     120.784    1.50
2QC         CAJ         CAI          H9     119.690    1.50
2QC         CAD         CAI          H9     119.526    1.50
2QC         CAE         CAD         CAI     118.353    1.50
2QC         CAE         CAD         CAC     120.824    1.50
2QC         CAI         CAD         CAC     120.824    1.50
2QC         CAD         CAC         NAB     119.424    1.50
2QC         CAD         CAC         CAH     131.769    2.57
2QC         NAB         CAC         CAH     108.807    2.56
2QC         CAC         NAB         NAA     106.981    1.50
2QC         NAB         NAA         SAG     108.071    3.00
2QC         NAA         SAG         CAH     108.071    3.00
2QC         CAC         CAH         SAG     108.071    3.00
2QC         CAC         CAH         H11     128.925    2.15
2QC         SAG         CAH         H11     123.004    3.00
loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
2QC       const_sp2_sp2_7         CAD         CAE         CAF         CAK       0.000     5.0     2
2QC              const_27         CAI         CAD         CAE         CAF       0.000    10.0     2
2QC       const_sp2_sp2_4         NAB         NAA         SAG         CAH       0.000     5.0     2
2QC       const_sp2_sp2_5         CAC         CAH         SAG         NAA       0.000     5.0     2
2QC              const_12         CAE         CAF         CAK         CAL     180.000    10.0     2
2QC             sp2_sp3_2         CAF         CAK         CAL         NAM     -90.000    10.0     6
2QC              const_16         CAI         CAJ         CAK         CAL     180.000    10.0     2
2QC             sp3_sp3_1         CAK         CAL         NAM          H5     180.000    10.0     3
2QC              const_19         CAD         CAI         CAJ         CAK       0.000    10.0     2
2QC              const_23         CAE         CAD         CAI         CAJ       0.000    10.0     2
2QC             sp2_sp2_3         NAB         CAC         CAD         CAE       0.000     5.0     2
2QC              const_33         CAD         CAC         CAH         SAG     180.000    10.0     2
2QC       const_sp2_sp2_2         CAD         CAC         NAB         NAA     180.000     5.0     2
2QC       const_sp2_sp2_3         SAG         NAA         NAB         CAC       0.000     5.0     2
loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
2QC    plan-1         CAC   0.020
2QC    plan-1         CAD   0.020
2QC    plan-1         CAE   0.020
2QC    plan-1         CAF   0.020
2QC    plan-1         CAI   0.020
2QC    plan-1         CAJ   0.020
2QC    plan-1         CAK   0.020
2QC    plan-1         CAL   0.020
2QC    plan-1          H1   0.020
2QC    plan-1          H2   0.020
2QC    plan-1          H8   0.020
2QC    plan-1          H9   0.020
2QC    plan-2         CAC   0.020
2QC    plan-2         CAD   0.020
2QC    plan-2         CAH   0.020
2QC    plan-2         H11   0.020
2QC    plan-2         NAA   0.020
2QC    plan-2         NAB   0.020
2QC    plan-2         SAG   0.020
loop_
_pdbx_chem_comp_descriptor.comp_id
_pdbx_chem_comp_descriptor.type
_pdbx_chem_comp_descriptor.program
_pdbx_chem_comp_descriptor.program_version
_pdbx_chem_comp_descriptor.descriptor
2QC           SMILES              ACDLabs 12.01                                                n1nscc1c2ccc(cc2)CN
2QC            InChI                InChI  1.03 InChI=1S/C9H9N3S/c10-5-7-1-3-8(4-2-7)9-6-13-12-11-9/h1-4,6H,5,10H2
2QC         InChIKey                InChI  1.03                                        FWSCINFUBQNPJM-UHFFFAOYSA-N
2QC SMILES_CANONICAL               CACTVS 3.385                                                NCc1ccc(cc1)c2csnn2
2QC           SMILES               CACTVS 3.385                                                NCc1ccc(cc1)c2csnn2
2QC SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6                                                c1cc(ccc1CN)c2csnn2
2QC           SMILES "OpenEye OEToolkits" 1.7.6                                                c1cc(ccc1CN)c2csnn2
loop_
_pdbx_chem_comp_description_generator.comp_id
_pdbx_chem_comp_description_generator.program_name
_pdbx_chem_comp_description_generator.program_version
_pdbx_chem_comp_description_generator.descriptor
2QC acedrg               243         "dictionary generator"                  
2QC acedrg_database      11          "data source"                           
2QC rdkit                2017.03.2   "Chemoinformatics tool"
2QC refmac5              5.8.0238    "optimization tool"                     
