# GEN: Generated by grade2 version 1.7.0rc1
# GEN: from PDB_chemical_components_definition_file https://www.ebi.ac.uk/pdbe/static/files/pdbechem_v2/6RO.cif
# GEN: using RDKit 2023.09.6
# GEN: ((DatabaseID PDB-6RO))
#
# 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                    
6RO 6RO ~{N}-(4-chlorophenyl)methanesulfonamide NON-POLYMER 20 12 . NON-POLYMER
#
data_comp_6RO
#
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                        
6RO C4  C  CR6  0.041 0 N -2.565 -0.128 -0.045
6RO C5  C CR16 -0.041 0 N -1.842  1.021  0.191
6RO C6  C CR16 -0.036 0 N -0.497  1.052 -0.129
6RO CL CL   CL -0.084 0 N -4.258 -0.168  0.358
6RO C3  C CR16 -0.041 0 N -1.976 -1.246 -0.595
6RO C2  C CR16 -0.036 0 N -0.631 -1.213 -0.915
6RO C1  C  CR6  0.049 0 N  0.119 -0.064 -0.684
6RO  N  N  NH1 -0.284 0 N  1.507 -0.029 -1.025
6RO  S  S    S  0.229 0 N  2.709  0.093  0.067
6RO  O  O    O -0.207 0 N  3.886 -0.438 -0.548
6RO O1  O    O -0.207 0 N  2.720  1.447  0.528
6RO  C  C  CH3  0.058 0 N  2.268 -0.945  1.408
6RO H1  H HCR6  0.064 0 N -2.314  1.896  0.624
6RO H2  H HCR6  0.065 0 N  0.066  1.959  0.060
6RO H3  H HCR6  0.064 0 N -2.555 -2.144 -0.776
6RO H4  H HCR6  0.065 0 N -0.173 -2.096 -1.346
6RO H5  H HNH1  0.180 0 N  1.803 -0.520 -1.879
6RO H6  H HCH3  0.042 0 N  1.860 -1.880  1.015
6RO H7  H HCH3  0.042 0 N  3.176 -1.151  1.981
6RO H8  H HCH3  0.042 0 N  1.542 -0.430  2.042
#
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               
6RO CL C4 single n 1.741 0.010 1.741 0.010 Mogul_mean_3140_hits     Mogul_sd Mogul_mean_3140_hits Mogul_sd
6RO C5 C4 double y 1.378 0.012 1.378 0.012 Mogul_mean_3535_hits     Mogul_sd Mogul_mean_3535_hits Mogul_sd
6RO C5 C6 single y 1.383 0.009 1.383 0.009 Mogul_mean_2525_hits     Mogul_sd Mogul_mean_2525_hits Mogul_sd
6RO C4 C3 single y 1.378 0.012 1.378 0.012 Mogul_mean_3535_hits     Mogul_sd Mogul_mean_3535_hits Mogul_sd
6RO C6 C1 double y 1.390 0.010 1.390 0.010 Mogul_mean_2814_hits     Mogul_sd Mogul_mean_2814_hits Mogul_sd
6RO C3 C2 double y 1.383 0.009 1.383 0.009 Mogul_mean_2525_hits     Mogul_sd Mogul_mean_2525_hits Mogul_sd
6RO C1 C2 single y 1.390 0.010 1.390 0.010 Mogul_mean_2814_hits     Mogul_sd Mogul_mean_2814_hits Mogul_sd
6RO C1  N single n 1.429 0.014 1.429 0.014  Mogul_mean_525_hits     Mogul_sd  Mogul_mean_525_hits Mogul_sd
6RO  N  S single n 1.629 0.011 1.629 0.011   Mogul_mean_71_hits     Mogul_sd   Mogul_mean_71_hits Mogul_sd
6RO  C  S single n 1.752 0.011 1.752 0.011  Mogul_mean_215_hits     Mogul_sd  Mogul_mean_215_hits Mogul_sd
6RO  S O1 double n 1.430 0.007 1.430 0.007  Mogul_mean_430_hits     Mogul_sd  Mogul_mean_430_hits Mogul_sd
6RO  S  O double n 1.430 0.007 1.430 0.007  Mogul_mean_430_hits     Mogul_sd  Mogul_mean_430_hits Mogul_sd
6RO C5 H1 single n 1.084 0.020 0.979 0.015  MMFF94s_equilibrium default_to_H               ecloud   ecloud
6RO C6 H2 single n 1.084 0.020 0.979 0.015  MMFF94s_equilibrium default_to_H               ecloud   ecloud
6RO C3 H3 single n 1.084 0.020 0.979 0.015  MMFF94s_equilibrium default_to_H               ecloud   ecloud
6RO C2 H4 single n 1.084 0.020 0.979 0.015  MMFF94s_equilibrium default_to_H               ecloud   ecloud
6RO  N H5 single n 1.028 0.020 0.883 0.020  MMFF94s_equilibrium default_to_H               ecloud   ecloud
6RO  C H6 single n 1.093 0.020 0.979 0.015  MMFF94s_equilibrium default_to_H               ecloud   ecloud
6RO  C H7 single n 1.093 0.020 0.979 0.015  MMFF94s_equilibrium default_to_H               ecloud   ecloud
6RO  C H8 single n 1.093 0.020 0.979 0.015  MMFF94s_equilibrium default_to_H               ecloud   ecloud
#
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       
6RO CL C4 C5 119.3 0.7     Mogul_mean_3450_hits Mogul_sd
6RO CL C4 C3 119.3 0.7     Mogul_mean_3450_hits Mogul_sd
6RO C5 C4 C3 121.3 0.6     Mogul_mean_3575_hits Mogul_sd
6RO C4 C5 C6 119.2 0.6     Mogul_mean_3665_hits Mogul_sd
6RO C4 C5 H1 120.6 3.0 MMFF94s_optimised_coords  default
6RO C6 C5 H1 119.6 3.0 MMFF94s_optimised_coords  default
6RO C5 C6 C1 120.3 0.7     Mogul_mean_2963_hits Mogul_sd
6RO C5 C6 H2 119.0 3.0 MMFF94s_optimised_coords  default
6RO C1 C6 H2 120.9 3.0 MMFF94s_optimised_coords  default
6RO C4 C3 C2 119.2 0.6     Mogul_mean_3665_hits Mogul_sd
6RO C4 C3 H3 120.4 3.0 MMFF94s_optimised_coords  default
6RO C2 C3 H3 119.8 3.0 MMFF94s_optimised_coords  default
6RO C3 C2 C1 120.3 0.7     Mogul_mean_2963_hits Mogul_sd
6RO C3 C2 H4 119.0 3.0 MMFF94s_optimised_coords  default
6RO C1 C2 H4 120.9 3.0 MMFF94s_optimised_coords  default
6RO C6 C1 C2 119.2 0.9     Mogul_mean_2981_hits Mogul_sd
6RO C6 C1  N 120.0 2.0      Mogul_mean_853_hits Mogul_sd
6RO C2 C1  N 120.0 2.0      Mogul_mean_853_hits Mogul_sd
6RO C1  N  S 123.4 2.3       Mogul_mean_19_hits Mogul_sd
6RO C1  N H5 117.8 3.0 MMFF94s_optimised_coords  default
6RO  S  N H5 112.3 3.0 MMFF94s_optimised_coords  default
6RO  N  S  C 106.4 0.9       Mogul_mean_71_hits Mogul_sd
6RO  N  S O1 107.1 1.8      Mogul_mean_142_hits Mogul_sd
6RO  N  S  O 107.1 1.8      Mogul_mean_142_hits Mogul_sd
6RO  C  S O1 108.5 1.1      Mogul_mean_430_hits Mogul_sd
6RO  C  S  O 108.5 1.1      Mogul_mean_430_hits Mogul_sd
6RO O1  S  O 119.0 0.8      Mogul_mean_215_hits Mogul_sd
6RO  S  C H6 109.0 3.0 MMFF94s_optimised_coords  default
6RO  S  C H7 107.7 3.0 MMFF94s_optimised_coords  default
6RO  S  C H8 109.4 3.0 MMFF94s_optimised_coords  default
6RO H6  C H7 109.7 3.0 MMFF94s_optimised_coords  default
6RO H6  C H8 111.3 3.0 MMFF94s_optimised_coords  default
6RO H7  C H8 109.6 3.0 MMFF94s_optimised_coords  default
#
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         
6RO atom-C4 CL  0.02               Mogul_sum_angles_360
6RO atom-C4 C4  0.02               Mogul_sum_angles_360
6RO atom-C4 C5  0.02               Mogul_sum_angles_360
6RO atom-C4 C3  0.02               Mogul_sum_angles_360
6RO atom-C5 C4  0.02       MMFF_out_of_plane_koop_0.015
6RO atom-C5 C5  0.02       MMFF_out_of_plane_koop_0.015
6RO atom-C5 C6  0.02       MMFF_out_of_plane_koop_0.015
6RO atom-C5 H1  0.02       MMFF_out_of_plane_koop_0.015
6RO atom-C6 C5  0.02       MMFF_out_of_plane_koop_0.015
6RO atom-C6 C6  0.02       MMFF_out_of_plane_koop_0.015
6RO atom-C6 C1  0.02       MMFF_out_of_plane_koop_0.015
6RO atom-C6 H2  0.02       MMFF_out_of_plane_koop_0.015
6RO atom-C3 C4  0.02       MMFF_out_of_plane_koop_0.015
6RO atom-C3 C3  0.02       MMFF_out_of_plane_koop_0.015
6RO atom-C3 C2  0.02       MMFF_out_of_plane_koop_0.015
6RO atom-C3 H3  0.02       MMFF_out_of_plane_koop_0.015
6RO atom-C2 C3  0.02       MMFF_out_of_plane_koop_0.015
6RO atom-C2 C2  0.02       MMFF_out_of_plane_koop_0.015
6RO atom-C2 C1  0.02       MMFF_out_of_plane_koop_0.015
6RO atom-C2 H4  0.02       MMFF_out_of_plane_koop_0.015
6RO atom-C1 C6  0.02               Mogul_sum_angles_359
6RO atom-C1 C1  0.02               Mogul_sum_angles_359
6RO atom-C1 C2  0.02               Mogul_sum_angles_359
6RO atom-C1  N  0.02               Mogul_sum_angles_359
6RO  ring6A C4 0.006 Mogul+_ring_tors_rmsd_1.0_163_hits
6RO  ring6A C3 0.006 Mogul+_ring_tors_rmsd_1.0_163_hits
6RO  ring6A C2 0.006 Mogul+_ring_tors_rmsd_1.0_163_hits
6RO  ring6A C1 0.006 Mogul+_ring_tors_rmsd_1.0_163_hits
6RO  ring6A C6 0.006 Mogul+_ring_tors_rmsd_1.0_163_hits
6RO  ring6A C5 0.006 Mogul+_ring_tors_rmsd_1.0_163_hits
#
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                
6RO CONST_ring6A-1 C4 C3 C2 C1 0.0 1000000.0  0                                                            planar_ring
6RO CONST_ring6A-2 C3 C2 C1 C6 0.0 1000000.0  0                                                            planar_ring
6RO CONST_ring6A-3 C2 C1 C6 C5 0.0 1000000.0  0                                                            planar_ring
6RO CONST_ring6A-4 C1 C6 C5 C4 0.0 1000000.0  0                                                            planar_ring
6RO CONST_ring6A-5 C6 C5 C4 C3 0.0 1000000.0  0                                                            planar_ring
6RO CONST_ring6A-6 C5 C4 C3 C2 0.0 1000000.0  0                                                            planar_ring
6RO        free-07 C6 C1  N  S 0.0 1000000.0 10 Mogul_not_planar_rms_out_of_plane_torsion_56.6_gt_30_deg_lim_1013_hits
6RO        free-08 C1  N  S  C 0.0 1000000.0 10                                                   unrestrained_default
6RO        free-09 H6  C  S  N 0.0 1000000.0 10                                                   unrestrained_default
#
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            
6RO           SMILES "RDKit (grade2)" 2023.09.6                                       CS(=O)(=O)Nc1ccc(Cl)cc1
6RO SMILES_CANONICAL "RDKit (grade2)" 2023.09.6                                       CS(=O)(=O)Nc1ccc(Cl)cc1
6RO            InChI "RDKit (grade2)" 2023.09.6 InChI=1S/C7H8ClNO2S/c1-12(10,11)9-7-4-2-6(8)3-5-7/h2-5,9H,1H3
6RO         InChIKey "RDKit (grade2)" 2023.09.6                                   TZBQEYJPVLKASB-UHFFFAOYSA-N
#
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            
6RO "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 ~{N}-(4-chlorophenyl)methanesulfonamide
#
_gphl_chem_comp_info.comp_id                                            6RO
_gphl_chem_comp_info.arguments                                          "-P 6RO"
_gphl_chem_comp_info.run_date                                           2025-02-18
_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_v2/6RO.cif
_gphl_chem_comp_info.input_inchi                                        InChI=1S/C7H8ClNO2S/c1-12(10,11)9-7-4-2-6(8)3-5-7/h2-5,9H,1H3
_gphl_chem_comp_info.input_inchikey                                     TZBQEYJPVLKASB-UHFFFAOYSA-N
_gphl_chem_comp_info.input_inchi_match                                  y
_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                                     -31.83147
_gphl_chem_comp_info.final_energy                                       -39.56363
_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                            226
_gphl_chem_comp_info.geometry_optimize_initial_function                 204.550
_gphl_chem_comp_info.geometry_optimize_final_function                   0.834364
_gphl_chem_comp_info.geometry_optimize_initial_rms_gradient             682.095
_gphl_chem_comp_info.geometry_optimize_final_rms_gradient               0.0480894
_gphl_chem_comp_info.geometry_optimize_initial_rms_bond_deviation       0.0208502
_gphl_chem_comp_info.geometry_optimize_final_rms_bond_deviation         1.815937E-04
_gphl_chem_comp_info.elapsed_seconds                                    4

#
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        
6RO 6RO PDB                                   https://www.rcsb.org/ligand/6RO "RCSB PDB"
6RO 6RO PDB https://www.ebi.ac.uk/pdbe-srv/pdbechem/chemicalCompound/show/6RO       PDBe
#
loop_
_gphl_check_inchikey_pdb_ccd.comp_id       
_gphl_check_inchikey_pdb_ccd.text          
_gphl_check_inchikey_pdb_ccd.ordinal       
6RO                                       "CHECK: Exact match to PDB chemical component(s):" 1
6RO 'CHECK:   6RO https://www.rcsb.org/ligand/6RO "~{N}-(4-chlorophenyl)methanesulfonamide"' 2
6RO                          "For help on checks against known PDB components, , see:  ...." 3
6RO                        "---- https://gphl.gitlab.io/grade2_docs/faqs.html#checkpdbmatch" 4
#
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        
6RO C4  C 4.299 -2.525  1
6RO C5  C 3.000 -1.774  2
6RO C6  C 3.000 -0.275  3
6RO CL Cl 4.299 -4.024  4
6RO C3  C 5.598 -1.774  5
6RO C2  C 5.598 -0.275  6
6RO C1  C 4.299  0.475  7
6RO  N  N 4.299  1.976  8
6RO  S  S 5.598  2.725  9
6RO  O  O 6.897  3.475 10
6RO O1  O 6.348  1.427 11
6RO  C  C 4.848  4.024 12
#