# GEN: Generated by grade2 version 1.7.0rc1
# GEN: from PDB_chemical_components_definition_file https://www.ebi.ac.uk/pdbe/static/files/pdbechem_v2/GSH.cif
# GEN: using RDKit 2023.09.6
# GEN: ((DatabaseID PDB-GSH))
#
# BUSTER-KEYWORD TRUSTCOORD
# BUSTER-KEYWORD TRUSTTORS
#
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              
_chem_comp.type                    
GSH GSH "GLUTATHIONE (CHARGED)" NON-POLYMER 36 20 . NON-POLYMER
#
data_comp_GSH
#
loop_
_chem_comp_atom.comp_id                  
_chem_comp_atom.atom_id                  
_chem_comp_atom.type_symbol              
_chem_comp_atom.type_energy              
_chem_comp_atom.partial_charge           
_chem_comp_atom.charge                   
_chem_comp_atom.pdbx_stereo_config       
_chem_comp_atom.x                        
_chem_comp_atom.y                        
_chem_comp_atom.z                        
GSH   N1 N  NT3 -0.350  1 N  2.633  1.748 -0.605
GSH  CA1 C  CH1  0.125  0 S  3.635  1.033  0.234
GSH   C1 C    C  0.099  0 N  5.033  1.594 -0.051
GSH  O11 O   OC -0.544  0 N  5.263  2.014 -1.204
GSH  O12 O   OC -0.544 -1 N  5.849  1.588  0.904
GSH  CB1 C  CH2  0.014  0 N  3.592 -0.474 -0.030
GSH  CG1 C  CH2  0.033  0 N  2.465 -1.219  0.694
GSH  CD1 C    C  0.220  0 N  1.089 -0.947  0.128
GSH  OE1 O    O -0.275  0 N  0.930 -0.622 -1.046
GSH   N2 N  NH1 -0.344  0 N  0.068 -1.094  0.981
GSH  CA2 C  CH1  0.116  0 R -1.315 -0.863  0.591
GSH   C2 C    C  0.243  0 N -1.602  0.632  0.443
GSH   O2 O    O -0.273  0 N -1.037  1.452  1.161
GSH  CB2 C  CH2  0.020  0 N -2.273 -1.458  1.619
GSH  SG2 S    S -0.177  0 N -2.094 -3.247  1.842
GSH   N3 N  NH1 -0.349  0 N -2.490  0.974 -0.493
GSH  CA3 C  CH2  0.057  0 N -2.851  2.353 -0.739
GSH   C3 C    C  0.061  0 N -3.865  2.514 -1.861
GSH  O31 O   OC -0.548  0 N -4.384  1.484 -2.337
GSH  O32 O   OC -0.548 -1 N -4.115  3.686 -2.238
GSH HN11 H HNT3  0.345  0 N  1.656  1.627 -0.309
GSH HN12 H HNT3  0.345  0 N  2.893  2.735 -0.484
GSH HN13 H HNT3  0.345  0 N  2.695  1.534 -1.609
GSH  HA1 H HCH1  0.103  0 N  3.384  1.266  1.272
GSH HB12 H HCH2  0.034  0 N  3.549 -0.661 -1.106
GSH HB13 H HCH2  0.034  0 N  4.530 -0.925  0.304
GSH HG12 H HCH2  0.037  0 N  2.636 -2.295  0.613
GSH HG13 H HCH2  0.037  0 N  2.500 -0.962  1.756
GSH  HN2 H HNH1  0.164  0 N  0.229 -1.382  1.942
GSH  HA2 H HCH1  0.064  0 N -1.480 -1.333 -0.382
GSH HB22 H HCH2  0.040  0 N -2.119 -0.992  2.595
GSH HB23 H HCH2  0.040  0 N -3.310 -1.265  1.333
GSH  HSG H    H  0.102  0 N -3.126 -3.391  2.687
GSH  HN3 H HNH1  0.163  0 N -2.987  0.332 -1.102
GSH HA31 H HCH2  0.056  0 N -3.256  2.765  0.188
GSH HA32 H HCH2  0.056  0 N -1.935  2.894 -0.989
#
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                      
_chem_comp_bond.source_value_dist_nucleus           
_chem_comp_bond.source_value_dist_nucleus_esd       
_chem_comp_bond.source_value_dist                   
_chem_comp_bond.source_value_dist_esd               
GSH  N1  CA1 single n 1.489 0.008 1.489 0.008 Mogul_mean_1455_hits     Mogul_sd Mogul_mean_1455_hits Mogul_sd
GSH  N1 HN11 single n 1.028 0.020 0.883 0.020  MMFF94s_equilibrium default_to_H               ecloud   ecloud
GSH  N1 HN12 single n 1.028 0.020 0.883 0.020  MMFF94s_equilibrium default_to_H               ecloud   ecloud
GSH  N1 HN13 single n 1.028 0.020 0.883 0.020  MMFF94s_equilibrium default_to_H               ecloud   ecloud
GSH CA1   C1 single n 1.533 0.010 1.533 0.010  Mogul_mean_804_hits     Mogul_sd  Mogul_mean_804_hits Mogul_sd
GSH CA1  CB1 single n 1.530 0.012 1.530 0.012  Mogul_mean_402_hits     Mogul_sd  Mogul_mean_402_hits Mogul_sd
GSH CA1  HA1 single n 1.093 0.020 0.979 0.015  MMFF94s_equilibrium default_to_H               ecloud   ecloud
GSH  C1  O11 double n 1.249 0.016 1.249 0.016 Mogul_mean_3183_hits     Mogul_sd Mogul_mean_3183_hits Mogul_sd
GSH  C1  O12 single n 1.256 0.015 1.256 0.015 Mogul_mean_3180_hits     Mogul_sd Mogul_mean_3180_hits Mogul_sd
GSH CB1  CG1 single n 1.529 0.017 1.529 0.017 Mogul_mean_1302_hits     Mogul_sd Mogul_mean_1302_hits Mogul_sd
GSH CB1 HB12 single n 1.093 0.020 0.979 0.015  MMFF94s_equilibrium default_to_H               ecloud   ecloud
GSH CB1 HB13 single n 1.093 0.020 0.979 0.015  MMFF94s_equilibrium default_to_H               ecloud   ecloud
GSH CG1  CD1 single n 1.509 0.014 1.509 0.014  Mogul_mean_677_hits     Mogul_sd  Mogul_mean_677_hits Mogul_sd
GSH CG1 HG12 single n 1.093 0.020 0.979 0.015  MMFF94s_equilibrium default_to_H               ecloud   ecloud
GSH CG1 HG13 single n 1.093 0.020 0.979 0.015  MMFF94s_equilibrium default_to_H               ecloud   ecloud
GSH CD1  OE1 double n 1.228 0.012 1.228 0.012 Mogul_mean_3308_hits     Mogul_sd Mogul_mean_3308_hits Mogul_sd
GSH CD1   N2 single n 1.337 0.011 1.337 0.011  Mogul_mean_748_hits     Mogul_sd  Mogul_mean_748_hits Mogul_sd
GSH  N2  CA2 single n 1.454 0.011 1.454 0.011 Mogul_mean_2309_hits     Mogul_sd Mogul_mean_2309_hits Mogul_sd
GSH  N2  HN2 single n 1.015 0.020 0.883 0.020  MMFF94s_equilibrium default_to_H               ecloud   ecloud
GSH CA2   C2 single n 1.529 0.010 1.529 0.010  Mogul_mean_897_hits     Mogul_sd  Mogul_mean_897_hits Mogul_sd
GSH CA2  CB2 single n 1.526 0.009 1.526 0.009   Mogul_mean_30_hits     Mogul_sd   Mogul_mean_30_hits Mogul_sd
GSH CA2  HA2 single n 1.093 0.020 0.979 0.015  MMFF94s_equilibrium default_to_H               ecloud   ecloud
GSH  C2   O2 double n 1.228 0.013 1.228 0.013 Mogul_mean_3236_hits     Mogul_sd Mogul_mean_3236_hits Mogul_sd
GSH  C2   N3 single n 1.334 0.013 1.334 0.013  Mogul_mean_708_hits     Mogul_sd  Mogul_mean_708_hits Mogul_sd
GSH CB2  SG2 single n 1.811 0.008 1.811 0.008  Mogul_mean_105_hits     Mogul_sd  Mogul_mean_105_hits Mogul_sd
GSH CB2 HB22 single n 1.093 0.020 0.979 0.015  MMFF94s_equilibrium default_to_H               ecloud   ecloud
GSH CB2 HB23 single n 1.093 0.020 0.979 0.015  MMFF94s_equilibrium default_to_H               ecloud   ecloud
GSH SG2  HSG single n 1.341 0.020 1.218 0.020  MMFF94s_equilibrium default_to_H               ecloud   ecloud
GSH  N3  CA3 single n 1.446 0.010 1.446 0.010  Mogul_mean_918_hits     Mogul_sd  Mogul_mean_918_hits Mogul_sd
GSH  N3  HN3 single n 1.015 0.020 0.883 0.020  MMFF94s_equilibrium default_to_H               ecloud   ecloud
GSH CA3   C3 single n 1.521 0.010 1.521 0.010   Mogul_mean_94_hits     Mogul_sd   Mogul_mean_94_hits Mogul_sd
GSH CA3 HA31 single n 1.093 0.020 0.979 0.015  MMFF94s_equilibrium default_to_H               ecloud   ecloud
GSH CA3 HA32 single n 1.093 0.020 0.979 0.015  MMFF94s_equilibrium default_to_H               ecloud   ecloud
GSH  C3  O31 double n 1.248 0.018 1.248 0.018 Mogul_mean_2084_hits     Mogul_sd Mogul_mean_2084_hits Mogul_sd
GSH  C3  O32 single n 1.256 0.017 1.256 0.017 Mogul_mean_2082_hits     Mogul_sd Mogul_mean_2082_hits Mogul_sd
#
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              
_chem_comp_angle.source_value_angle           
_chem_comp_angle.source_value_angle_esd       
GSH  CA1  N1 HN11 114.9 3.0 MMFF94s_optimised_coords  default
GSH  CA1  N1 HN12 103.0 3.0 MMFF94s_optimised_coords  default
GSH  CA1  N1 HN13 114.2 3.0 MMFF94s_optimised_coords  default
GSH HN11  N1 HN12 108.6 3.0 MMFF94s_optimised_coords  default
GSH HN11  N1 HN13 108.3 3.0 MMFF94s_optimised_coords  default
GSH HN12  N1 HN13 107.4 3.0 MMFF94s_optimised_coords  default
GSH   N1 CA1   C1 109.5 1.0      Mogul_mean_804_hits Mogul_sd
GSH   N1 CA1  CB1 110.5 1.5      Mogul_mean_402_hits Mogul_sd
GSH   N1 CA1  HA1 106.1 3.0 MMFF94s_optimised_coords  default
GSH   C1 CA1  CB1 110.7 2.1      Mogul_mean_265_hits Mogul_sd
GSH   C1 CA1  HA1 107.9 3.0 MMFF94s_optimised_coords  default
GSH  CB1 CA1  HA1 111.4 3.0 MMFF94s_optimised_coords  default
GSH  CA1  C1  O11 117.4 1.3      Mogul_mean_804_hits Mogul_sd
GSH  CA1  C1  O12 116.6 1.4      Mogul_mean_804_hits Mogul_sd
GSH  O11  C1  O12 125.6 1.4     Mogul_mean_3183_hits Mogul_sd
GSH  CA1 CB1  CG1 114.1 1.6       Mogul_mean_69_hits Mogul_sd
GSH  CA1 CB1 HB12 109.7 3.0 MMFF94s_optimised_coords  default
GSH  CA1 CB1 HB13 109.7 3.0 MMFF94s_optimised_coords  default
GSH  CG1 CB1 HB12 110.1 3.0 MMFF94s_optimised_coords  default
GSH  CG1 CB1 HB13 107.1 3.0 MMFF94s_optimised_coords  default
GSH HB12 CB1 HB13 105.8 3.0 MMFF94s_optimised_coords  default
GSH  CB1 CG1  CD1 112.1 2.4       Mogul_mean_84_hits Mogul_sd
GSH  CB1 CG1 HG12 109.7 3.0 MMFF94s_optimised_coords  default
GSH  CB1 CG1 HG13 109.7 3.0 MMFF94s_optimised_coords  default
GSH  CD1 CG1 HG12 107.5 3.0 MMFF94s_optimised_coords  default
GSH  CD1 CG1 HG13 110.7 3.0 MMFF94s_optimised_coords  default
GSH HG12 CG1 HG13 107.8 3.0 MMFF94s_optimised_coords  default
GSH  CG1 CD1  OE1 122.0 1.4      Mogul_mean_660_hits Mogul_sd
GSH  CG1 CD1   N2 115.9 1.0      Mogul_mean_152_hits Mogul_sd
GSH  OE1 CD1   N2 122.9 1.2      Mogul_mean_748_hits Mogul_sd
GSH  CD1  N2  CA2 122.1 1.7      Mogul_mean_228_hits Mogul_sd
GSH  CD1  N2  HN2 120.6 3.0 MMFF94s_optimised_coords  default
GSH  CA2  N2  HN2 118.1 3.0 MMFF94s_optimised_coords  default
GSH   N2 CA2   C2 111.0 2.4      Mogul_mean_824_hits Mogul_sd
GSH   N2 CA2  CB2 111.0 1.3       Mogul_mean_29_hits Mogul_sd
GSH   N2 CA2  HA2 108.5 3.0 MMFF94s_optimised_coords  default
GSH   C2 CA2  CB2 109.7 1.9       Mogul_mean_27_hits Mogul_sd
GSH   C2 CA2  HA2 108.0 3.0 MMFF94s_optimised_coords  default
GSH  CB2 CA2  HA2 110.9 3.0 MMFF94s_optimised_coords  default
GSH  CA2  C2   O2 120.6 1.3      Mogul_mean_897_hits Mogul_sd
GSH  CA2  C2   N3 116.3 1.4      Mogul_mean_117_hits Mogul_sd
GSH   O2  C2   N3 123.1 1.3      Mogul_mean_708_hits Mogul_sd
GSH  CA2 CB2  SG2 114.0 0.9       Mogul_mean_30_hits Mogul_sd
GSH  CA2 CB2 HB22 110.5 3.0 MMFF94s_optimised_coords  default
GSH  CA2 CB2 HB23 110.8 3.0 MMFF94s_optimised_coords  default
GSH  SG2 CB2 HB22 107.5 3.0 MMFF94s_optimised_coords  default
GSH  SG2 CB2 HB23 107.7 3.0 MMFF94s_optimised_coords  default
GSH HB22 CB2 HB23 107.2 3.0 MMFF94s_optimised_coords  default
GSH  CB2 SG2  HSG  96.2 3.0 MMFF94s_optimised_coords  default
GSH   C2  N3  CA3 121.5 1.6      Mogul_mean_226_hits Mogul_sd
GSH   C2  N3  HN3 123.7 3.0 MMFF94s_optimised_coords  default
GSH  CA3  N3  HN3 110.5 3.0 MMFF94s_optimised_coords  default
GSH   N3 CA3   C3 113.3 1.8       Mogul_mean_73_hits Mogul_sd
GSH   N3 CA3 HA31 108.3 3.0 MMFF94s_optimised_coords  default
GSH   N3 CA3 HA32 108.0 3.0 MMFF94s_optimised_coords  default
GSH   C3 CA3 HA31 110.2 3.0 MMFF94s_optimised_coords  default
GSH   C3 CA3 HA32 110.1 3.0 MMFF94s_optimised_coords  default
GSH HA31 CA3 HA32 108.9 3.0 MMFF94s_optimised_coords  default
GSH  CA3  C3  O31 117.9 2.2       Mogul_mean_94_hits Mogul_sd
GSH  CA3  C3  O32 116.8 2.0       Mogul_mean_94_hits Mogul_sd
GSH  O31  C3  O32 124.8 1.9     Mogul_mean_2084_hits Mogul_sd
#
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       
_chem_comp_plane_atom.source         
GSH  atom-C1 CA1  0.02                                                            Mogul_sum_angles_360
GSH  atom-C1  C1  0.02                                                            Mogul_sum_angles_360
GSH  atom-C1 O11  0.02                                                            Mogul_sum_angles_360
GSH  atom-C1 O12  0.02                                                            Mogul_sum_angles_360
GSH atom-CD1 CG1  0.02                                                            Mogul_sum_angles_361
GSH atom-CD1 CD1  0.02                                                            Mogul_sum_angles_361
GSH atom-CD1 OE1  0.02                                                            Mogul_sum_angles_361
GSH atom-CD1  N2  0.02                                                            Mogul_sum_angles_361
GSH  atom-N2 CD1  0.02                                                    MMFF_out_of_plane_koop_0.015
GSH  atom-N2  N2  0.02                                                    MMFF_out_of_plane_koop_0.015
GSH  atom-N2 CA2  0.02                                                    MMFF_out_of_plane_koop_0.015
GSH  atom-N2 HN2  0.02                                                    MMFF_out_of_plane_koop_0.015
GSH  atom-C2 CA2  0.02                                                            Mogul_sum_angles_360
GSH  atom-C2  C2  0.02                                                            Mogul_sum_angles_360
GSH  atom-C2  O2  0.02                                                            Mogul_sum_angles_360
GSH  atom-C2  N3  0.02                                                            Mogul_sum_angles_360
GSH  atom-N3  C2  0.02                                                    MMFF_out_of_plane_koop_0.015
GSH  atom-N3  N3  0.02                                                    MMFF_out_of_plane_koop_0.015
GSH  atom-N3 CA3  0.02                                                    MMFF_out_of_plane_koop_0.015
GSH  atom-N3 HN3  0.02                                                    MMFF_out_of_plane_koop_0.015
GSH  atom-C3 CA3  0.02                                                            Mogul_sum_angles_360
GSH  atom-C3  C3  0.02                                                            Mogul_sum_angles_360
GSH  atom-C3 O31  0.02                                                            Mogul_sum_angles_360
GSH  atom-C3 O32  0.02                                                            Mogul_sum_angles_360
GSH trans-06 CG1 0.036 Mogul_plane_rms_out_of_plane_torsion6.7_degs_358_hits_trans_86.6%_within_10degs
GSH trans-06 CD1 0.036 Mogul_plane_rms_out_of_plane_torsion6.7_degs_358_hits_trans_86.6%_within_10degs
GSH trans-06  N2 0.036 Mogul_plane_rms_out_of_plane_torsion6.7_degs_358_hits_trans_86.6%_within_10degs
GSH trans-06 CA2 0.036 Mogul_plane_rms_out_of_plane_torsion6.7_degs_358_hits_trans_86.6%_within_10degs
GSH trans-10 CA2 0.039 Mogul_plane_rms_out_of_plane_torsion7.2_degs_458_hits_trans_83.8%_within_10degs
GSH trans-10  C2 0.039 Mogul_plane_rms_out_of_plane_torsion7.2_degs_458_hits_trans_83.8%_within_10degs
GSH trans-10  N3 0.039 Mogul_plane_rms_out_of_plane_torsion7.2_degs_458_hits_trans_83.8%_within_10degs
GSH trans-10 CA3 0.039 Mogul_plane_rms_out_of_plane_torsion7.2_degs_458_hits_trans_83.8%_within_10degs
#
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                
_chem_comp_tor.source                
GSH  free-01 HN11  N1 CA1 CB1   0.0 1000000.0 10                                                            unrestrained_default
GSH  free-02   N1 CA1  C1 O11   0.0 1000000.0 10                                                            unrestrained_default
GSH 3fold-03   N1 CA1 CB1 CG1 180.0      12.3  3                                        Mogul_3fold_75.6%_within_10degs_324_hits
GSH 3fold-04  CA1 CB1 CG1 CD1 180.0      12.3  3                                         Mogul_3fold_73.8%_within_10degs_61_hits
GSH  free-05  CB1 CG1 CD1  N2   0.0 1000000.0 10                                                            unrestrained_default
GSH trans-06  CG1 CD1  N2 CA2 180.0 1000000.0  1 Mogul_plane_rms_out_of_plane_torsion6.7_degs_358_hits_trans_86.6%_within_10degs
GSH  free-07  CD1  N2 CA2 CB2   0.0 1000000.0 10                                                            unrestrained_default
GSH  free-08  CB2 CA2  C2  N3   0.0 1000000.0 10                                                            unrestrained_default
GSH 3fold-09   N2 CA2 CB2 SG2 180.0      12.3  3                                         Mogul_3fold_96.5%_within_10degs_29_hits
GSH trans-10  CA2  C2  N3 CA3 180.0 1000000.0  1 Mogul_plane_rms_out_of_plane_torsion7.2_degs_458_hits_trans_83.8%_within_10degs
GSH  free-11  CA2 CB2 SG2 HSG   0.0 1000000.0 10                                                            unrestrained_default
GSH  free-12   C2  N3 CA3  C3   0.0 1000000.0 10                                                            unrestrained_default
GSH  free-13   N3 CA3  C3 O31   0.0 1000000.0 10                                                            unrestrained_default
#
loop_
_chem_comp_chir.comp_id              
_chem_comp_chir.id                   
_chem_comp_chir.atom_id_centre       
_chem_comp_chir.atom_id_1            
_chem_comp_chir.atom_id_2            
_chem_comp_chir.atom_id_3            
_chem_comp_chir.volume_sign          
_chem_comp_chir.source               
GSH chir_01 CA1 N1 C1 CB1 positiv rdkit
GSH chir_02 CA2 N2 C2 CB2 positiv rdkit
#
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            
GSH           SMILES "RDKit (grade2)" 2023.09.6                                                                                          "[NH3+][CH](CCC(=O)N[CH](CS)C(=O)NCC(=O)[O-])C(=O)[O-]"
GSH SMILES_CANONICAL "RDKit (grade2)" 2023.09.6                                                                                      "[NH3+][C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)[O-])C(=O)[O-]"
GSH            InChI "RDKit (grade2)" 2023.09.6 InChI=1S/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/p-1/t5-,6-/m0/s1
GSH         InChIKey "RDKit (grade2)" 2023.09.6                                                                                                                      RWSXRVCMGQZWBV-WDSKDSINSA-M
#
loop_
_pdbx_chem_comp_identifier.comp_id               
_pdbx_chem_comp_identifier.type                  
_pdbx_chem_comp_identifier.program               
_pdbx_chem_comp_identifier.program_version       
_pdbx_chem_comp_identifier.identifier            
GSH "SYSTEMATIC NAME"            "ACDLabs (CHARGED)" 12.01                                                                                               "L-gamma-glutamyl-L-cysteinylglycine (CHARGED)"
GSH "SYSTEMATIC NAME" "OpenEye OEToolkits (CHARGED)" 1.7.6 "(2S)-2-azanyl-5-[[(2R)-1-(2-hydroxy-2-oxoethylamino)-1-oxidanylidene-3-sulfanyl-propan-2-yl]amino]-5-oxidanylidene-pentanoic acid (CHARGED)"
#
_gphl_chem_comp_info.comp_id                                            GSH
_gphl_chem_comp_info.arguments                                          "-P GSH"
_gphl_chem_comp_info.run_date                                           2025-02-17
_gphl_chem_comp_info.grade2_version                                     1.7.0rc1
_gphl_chem_comp_info.grade2_date                                        2024-09-16
_gphl_chem_comp_info.rdkit_version                                      2023.09.6
_gphl_chem_comp_info.input_from                                         PDB_chemical_components_definition_file
_gphl_chem_comp_info.input_data                                         https://www.ebi.ac.uk/pdbe/static/files/pdbechem_v2/GSH.cif
_gphl_chem_comp_info.input_inchi                                        InChI=1S/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/t5-,6-/m0/s1
_gphl_chem_comp_info.input_inchikey                                     RWSXRVCMGQZWBV-WDSKDSINSA-N
_gphl_chem_comp_info.input_inchi_match                                  charged
_gphl_chem_comp_info.rdkit_sanitization_problem                         .
_gphl_chem_comp_info.partial_charges_source                             "RDKit Gasteiger"
_gphl_chem_comp_info.force_field                                        MMFF94s
_gphl_chem_comp_info.initial_energy                                     94.84011
_gphl_chem_comp_info.final_energy                                       4.71381
_gphl_chem_comp_info.mogul_version                                      2024.3.0
_gphl_chem_comp_info.mogul_data_libraries                               as545be_ASER
_gphl_chem_comp_info.csd_version                                        545
_gphl_chem_comp_info.csd_python_api                                     3.3.0
_gphl_chem_comp_info.coordinates_source                                 "gelly from MMFF94s_optimised"
_gphl_chem_comp_info.geometry_optimize_program                          gelly
_gphl_chem_comp_info.geometry_optimize_steps                            419
_gphl_chem_comp_info.geometry_optimize_initial_function                 400.030
_gphl_chem_comp_info.geometry_optimize_final_function                   20.1003
_gphl_chem_comp_info.geometry_optimize_initial_rms_gradient             499.235
_gphl_chem_comp_info.geometry_optimize_final_rms_gradient               0.0487934
_gphl_chem_comp_info.geometry_optimize_initial_rms_bond_deviation       0.0197284
_gphl_chem_comp_info.geometry_optimize_final_rms_bond_deviation         0.00104929
_gphl_chem_comp_info.elapsed_seconds                                    3

#
loop_
_gphl_chem_comp_database.comp_id        
_gphl_chem_comp_database.id             
_gphl_chem_comp_database.database       
_gphl_chem_comp_database.url            
_gphl_chem_comp_database.details        
GSH GSH PDB                                   https://www.rcsb.org/ligand/GSH "RCSB PDB"
GSH GSH PDB https://www.ebi.ac.uk/pdbe-srv/pdbechem/chemicalCompound/show/GSH       PDBe
#
loop_
_gphl_check_inchikey_pdb_ccd.comp_id       
_gphl_check_inchikey_pdb_ccd.text          
_gphl_check_inchikey_pdb_ccd.ordinal       
GSH                                                                                                                        "CHECK: Match to PDB chemical component(s) with a different number of protons:" 1
GSH                                                                                                                                           'CHECK:   GSH https://www.rcsb.org/ligand/GSH "glutathione"' 2
GSH 'CHECK:   VDW https://www.rcsb.org/ligand/VDW "[(2~{S})-5-[[(2~{R})-1-(2-hydroxy-2-oxoethylamino)-1-oxidanylidene-3-sulfanyl-propan-2-yl]amino]-1-oxidanyl-1,5-bis(oxidanylidene)pentan-2-yl]azanium"' 3
GSH                                                                                                                                        "For help on checks against known PDB components, , see:  ...." 4
GSH                                                                                                                                      "---- https://gphl.gitlab.io/grade2_docs/faqs.html#checkpdbmatch" 5
#
loop_
_pdbe_chem_comp_atom_depiction.comp_id             
_pdbe_chem_comp_atom_depiction.atom_id             
_pdbe_chem_comp_atom_depiction.element             
_pdbe_chem_comp_atom_depiction.model_Cartn_x       
_pdbe_chem_comp_atom_depiction.model_Cartn_y       
_pdbe_chem_comp_atom_depiction.pdbx_ordinal        
GSH  N1 N  6.404  2.482  1
GSH CA1 C  6.404  0.983  2
GSH  C1 C  5.104  0.233  3
GSH O11 O  3.805  0.983  4
GSH O12 O  5.104 -1.268  5
GSH CB1 C  7.702  0.233  6
GSH CG1 C  9.002  0.983  7
GSH CD1 C 10.301  0.233  8
GSH OE1 O 10.301 -1.268  9
GSH  N2 N 11.600  0.983 10
GSH CA2 C 12.899  0.233 11
GSH  C2 C 14.198  0.983 12
GSH  O2 O 14.198  2.482 13
GSH CB2 C 12.899 -1.268 14
GSH SG2 S 11.600 -2.018 15
GSH  N3 N 15.497  0.233 16
GSH CA3 C 16.796  0.983 17
GSH  C3 C 18.095  0.233 18
GSH O31 O 19.394  0.983 19
GSH O32 O 18.095 -1.268 20
#