# GEN: Generated by grade2 version 1.7.0rc1
# GEN: from PDB_chemical_components_definition_file https://www.ebi.ac.uk/pdbe/static/files/pdbechem_v2/6RN.cif
# GEN: using RDKit 2023.09.6
# GEN: ((DatabaseID PDB-6RN))
#
# 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                    
6RN 6RN 4-methoxy-N-[(pyridin-2-yl)methyl]aniline NON-POLYMER 30 16 . NON-POLYMER
#
data_comp_6RN
#
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                        
6RN  C4 C  CR6  0.035 0 N  0.917  0.207 -0.065
6RN  C5 C  CH2  0.057 0 N -1.392 -0.806  0.205
6RN  C6 C  CR6  0.059 0 N -2.836 -0.392  0.068
6RN  N1 N NRD6 -0.259 0 N -3.501 -0.193  1.216
6RN  C7 C CR16 -0.039 0 N -3.432 -0.228 -1.175
6RN  C8 C CR16 -0.059 0 N -4.760  0.153 -1.226
6RN  C9 C CR16 -0.044 0 N -5.455  0.361 -0.060
6RN C10 C CR16  0.027 0 N -4.788  0.177  1.134
6RN C11 C CR16 -0.035 0 N  1.663  1.342 -0.364
6RN C12 C CR16 -0.018 0 N  3.045  1.296 -0.356
6RN   O O   OC -0.497 0 N  5.054  0.302 -0.103
6RN  C1 C  CR6  0.119 0 N  3.697  0.114 -0.049
6RN  C3 C CR16 -0.035 0 N  1.580 -0.978  0.243
6RN  C2 C CR16 -0.018 0 N  2.963 -1.026  0.251
6RN   N N  NH1 -0.379 0 N -0.471  0.283 -0.081
6RN  H1 H HCH2  0.056 0 N -1.225 -1.172  1.221
6RN  H2 H HCH2  0.056 0 N -1.228 -1.644 -0.479
6RN  H3 H HCR6  0.064 0 N -2.868 -0.396 -2.085
6RN  H4 H HCR6  0.062 0 N -5.250  0.288 -2.184
6RN  H5 H HCR6  0.064 0 N -6.497  0.661 -0.073
6RN  H6 H HCR6  0.084 0 N -5.288  0.327  2.083
6RN  H7 H HCR6  0.065 0 N  1.173  2.278 -0.607
6RN  H8 H HCR6  0.066 0 N  3.617  2.186 -0.591
6RN H10 H HCR6  0.065 0 N  1.064 -1.899  0.485
6RN H11 H HCR6  0.066 0 N  3.411 -1.981  0.500
6RN H12 H HNH1  0.160 0 N -0.900  1.177 -0.313
6RN C13 C  CH3  0.078 0 N  5.905 -0.808  0.185
6RN  H9 H HCH3  0.067 0 N  5.768 -1.161  1.210
6RN H13 H HCH3  0.067 0 N  5.763 -1.616 -0.538
6RN H14 H HCH3  0.067 0 N  6.938 -0.463  0.092
#
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               
6RN   O  C1 single n 1.368 0.009 1.368 0.009 Mogul_mean_3122_hits     Mogul_sd Mogul_mean_3122_hits Mogul_sd
6RN  C1 C12 double y 1.385 0.012 1.385 0.012 Mogul_mean_2582_hits     Mogul_sd Mogul_mean_2582_hits Mogul_sd
6RN  C1  C2 single y 1.385 0.012 1.385 0.012 Mogul_mean_2582_hits     Mogul_sd Mogul_mean_2582_hits Mogul_sd
6RN C12 C11 single y 1.383 0.009 1.383 0.009 Mogul_mean_2525_hits     Mogul_sd Mogul_mean_2525_hits Mogul_sd
6RN  C2  C3 double y 1.383 0.009 1.383 0.009 Mogul_mean_2525_hits     Mogul_sd Mogul_mean_2525_hits Mogul_sd
6RN C11  C4 double y 1.390 0.010 1.390 0.010 Mogul_mean_2814_hits     Mogul_sd Mogul_mean_2814_hits Mogul_sd
6RN  C8  C7 double y 1.385 0.010 1.385 0.010 Mogul_mean_1667_hits     Mogul_sd Mogul_mean_1667_hits Mogul_sd
6RN  C8  C9 single y 1.379 0.014 1.379 0.014 Mogul_mean_1576_hits     Mogul_sd Mogul_mean_1576_hits Mogul_sd
6RN  C3  C4 single y 1.390 0.010 1.390 0.010 Mogul_mean_2814_hits     Mogul_sd Mogul_mean_2814_hits Mogul_sd
6RN  C7  C6 single y 1.387 0.013 1.387 0.013 Mogul_mean_1803_hits     Mogul_sd Mogul_mean_1803_hits Mogul_sd
6RN  C4   N single n 1.382 0.017 1.382 0.017  Mogul_mean_291_hits     Mogul_sd  Mogul_mean_291_hits Mogul_sd
6RN  C9 C10 double y 1.380 0.014 1.380 0.014 Mogul_mean_2428_hits     Mogul_sd Mogul_mean_2428_hits Mogul_sd
6RN  C6  C5 single n 1.509 0.013 1.509 0.013  Mogul_mean_215_hits     Mogul_sd  Mogul_mean_215_hits Mogul_sd
6RN  C6  N1 double y 1.339 0.010 1.339 0.010  Mogul_mean_847_hits     Mogul_sd  Mogul_mean_847_hits Mogul_sd
6RN   N  C5 single n 1.453 0.011 1.453 0.011  Mogul_mean_486_hits     Mogul_sd  Mogul_mean_486_hits Mogul_sd
6RN C10  N1 single y 1.339 0.011 1.339 0.011 Mogul_mean_2797_hits     Mogul_sd Mogul_mean_2797_hits Mogul_sd
6RN  C5  H1 single n 1.093 0.020 0.979 0.015  MMFF94s_equilibrium default_to_H               ecloud   ecloud
6RN  C5  H2 single n 1.093 0.020 0.979 0.015  MMFF94s_equilibrium default_to_H               ecloud   ecloud
6RN  C7  H3 single n 1.084 0.020 0.979 0.015  MMFF94s_equilibrium default_to_H               ecloud   ecloud
6RN  C8  H4 single n 1.084 0.020 0.979 0.015  MMFF94s_equilibrium default_to_H               ecloud   ecloud
6RN  C9  H5 single n 1.084 0.020 0.979 0.015  MMFF94s_equilibrium default_to_H               ecloud   ecloud
6RN C10  H6 single n 1.084 0.020 0.979 0.015  MMFF94s_equilibrium default_to_H               ecloud   ecloud
6RN C11  H7 single n 1.084 0.020 0.979 0.015  MMFF94s_equilibrium default_to_H               ecloud   ecloud
6RN C12  H8 single n 1.084 0.020 0.979 0.015  MMFF94s_equilibrium default_to_H               ecloud   ecloud
6RN  C3 H10 single n 1.084 0.020 0.979 0.015  MMFF94s_equilibrium default_to_H               ecloud   ecloud
6RN  C2 H11 single n 1.084 0.020 0.979 0.015  MMFF94s_equilibrium default_to_H               ecloud   ecloud
6RN   N H12 single n 1.018 0.020 0.883 0.020  MMFF94s_equilibrium default_to_H               ecloud   ecloud
6RN   O C13 single n 1.425 0.014 1.425 0.014 Mogul_mean_3152_hits     Mogul_sd Mogul_mean_3152_hits Mogul_sd
6RN C13  H9 single n 1.093 0.020 0.979 0.015  MMFF94s_equilibrium default_to_H               ecloud   ecloud
6RN C13 H13 single n 1.093 0.020 0.979 0.015  MMFF94s_equilibrium default_to_H               ecloud   ecloud
6RN C13 H14 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       
6RN C11  C4  C3 119.2 0.9     Mogul_mean_2981_hits Mogul_sd
6RN C11  C4   N 120.9 1.7      Mogul_mean_457_hits Mogul_sd
6RN  C3  C4   N 120.9 1.7      Mogul_mean_457_hits Mogul_sd
6RN  C6  C5   N 112.9 2.5       Mogul_mean_47_hits Mogul_sd
6RN  C6  C5  H1 109.4 3.0 MMFF94s_optimised_coords  default
6RN  C6  C5  H2 107.9 3.0 MMFF94s_optimised_coords  default
6RN   N  C5  H1 109.9 3.0 MMFF94s_optimised_coords  default
6RN   N  C5  H2 111.1 3.0 MMFF94s_optimised_coords  default
6RN  H1  C5  H2 107.9 3.0 MMFF94s_optimised_coords  default
6RN  C7  C6  C5 121.6 1.7      Mogul_mean_208_hits Mogul_sd
6RN  C7  C6  N1 122.4 0.8      Mogul_mean_794_hits Mogul_sd
6RN  C5  C6  N1 115.9 1.5      Mogul_mean_149_hits Mogul_sd
6RN  C6  N1 C10 117.4 0.8      Mogul_mean_824_hits Mogul_sd
6RN  C8  C7  C6 118.9 0.7     Mogul_mean_1615_hits Mogul_sd
6RN  C8  C7  H3 120.5 3.0 MMFF94s_optimised_coords  default
6RN  C6  C7  H3 120.5 3.0 MMFF94s_optimised_coords  default
6RN  C7  C8  C9 120.3 0.7     Mogul_mean_1739_hits Mogul_sd
6RN  C7  C8  H4 120.3 3.0 MMFF94s_optimised_coords  default
6RN  C9  C8  H4 120.4 3.0 MMFF94s_optimised_coords  default
6RN  C8  C9 C10 118.3 0.6     Mogul_mean_1972_hits Mogul_sd
6RN  C8  C9  H5 121.1 3.0 MMFF94s_optimised_coords  default
6RN C10  C9  H5 120.7 3.0 MMFF94s_optimised_coords  default
6RN  C9 C10  N1 123.7 0.8     Mogul_mean_2738_hits Mogul_sd
6RN  C9 C10  H6 121.0 3.0 MMFF94s_optimised_coords  default
6RN  N1 C10  H6 115.2 3.0 MMFF94s_optimised_coords  default
6RN C12 C11  C4 120.3 0.7     Mogul_mean_2963_hits Mogul_sd
6RN C12 C11  H7 118.5 3.0 MMFF94s_optimised_coords  default
6RN  C4 C11  H7 120.1 3.0 MMFF94s_optimised_coords  default
6RN  C1 C12 C11 119.8 0.8     Mogul_mean_2664_hits Mogul_sd
6RN  C1 C12  H8 119.8 3.0 MMFF94s_optimised_coords  default
6RN C11 C12  H8 119.6 3.0 MMFF94s_optimised_coords  default
6RN  C1   O C13 117.5 1.0     Mogul_mean_3149_hits Mogul_sd
6RN   O  C1 C12 119.9 4.6     Mogul_mean_3188_hits Mogul_sd
6RN   O  C1  C2 119.9 4.6     Mogul_mean_3188_hits Mogul_sd
6RN C12  C1  C2 120.1 0.9     Mogul_mean_2554_hits Mogul_sd
6RN  C2  C3  C4 120.3 0.7     Mogul_mean_2963_hits Mogul_sd
6RN  C2  C3 H10 117.7 3.0 MMFF94s_optimised_coords  default
6RN  C4  C3 H10 120.8 3.0 MMFF94s_optimised_coords  default
6RN  C1  C2  C3 119.8 0.8     Mogul_mean_2664_hits Mogul_sd
6RN  C1  C2 H11 121.9 3.0 MMFF94s_optimised_coords  default
6RN  C3  C2 H11 117.8 3.0 MMFF94s_optimised_coords  default
6RN  C4   N  C5 121.8 2.4      Mogul_mean_106_hits Mogul_sd
6RN  C4   N H12 117.7 3.0 MMFF94s_optimised_coords  default
6RN  C5   N H12 115.8 3.0 MMFF94s_optimised_coords  default
6RN   O C13  H9 111.2 3.0 MMFF94s_optimised_coords  default
6RN   O C13 H13 111.1 3.0 MMFF94s_optimised_coords  default
6RN   O C13 H14 107.8 3.0 MMFF94s_optimised_coords  default
6RN  H9 C13 H13 111.2 3.0 MMFF94s_optimised_coords  default
6RN  H9 C13 H14 107.7 3.0 MMFF94s_optimised_coords  default
6RN H13 C13 H14 107.7 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         
6RN  atom-C4 C11  0.02                                   Mogul_sum_angles_361
6RN  atom-C4  C4  0.02                                   Mogul_sum_angles_361
6RN  atom-C4  C3  0.02                                   Mogul_sum_angles_361
6RN  atom-C4   N  0.02                                   Mogul_sum_angles_361
6RN  atom-C6  C7  0.02                                   Mogul_sum_angles_360
6RN  atom-C6  C6  0.02                                   Mogul_sum_angles_360
6RN  atom-C6  C5  0.02                                   Mogul_sum_angles_360
6RN  atom-C6  N1  0.02                                   Mogul_sum_angles_360
6RN  atom-C7  C8  0.02                           MMFF_out_of_plane_koop_0.015
6RN  atom-C7  C7  0.02                           MMFF_out_of_plane_koop_0.015
6RN  atom-C7  C6  0.02                           MMFF_out_of_plane_koop_0.015
6RN  atom-C7  H3  0.02                           MMFF_out_of_plane_koop_0.015
6RN  atom-C8  C7  0.02                           MMFF_out_of_plane_koop_0.015
6RN  atom-C8  C8  0.02                           MMFF_out_of_plane_koop_0.015
6RN  atom-C8  C9  0.02                           MMFF_out_of_plane_koop_0.015
6RN  atom-C8  H4  0.02                           MMFF_out_of_plane_koop_0.015
6RN  atom-C9  C8  0.02                           MMFF_out_of_plane_koop_0.015
6RN  atom-C9  C9  0.02                           MMFF_out_of_plane_koop_0.015
6RN  atom-C9 C10  0.02                           MMFF_out_of_plane_koop_0.015
6RN  atom-C9  H5  0.02                           MMFF_out_of_plane_koop_0.015
6RN atom-C10  C9  0.02                           MMFF_out_of_plane_koop_0.046
6RN atom-C10 C10  0.02                           MMFF_out_of_plane_koop_0.046
6RN atom-C10  N1  0.02                           MMFF_out_of_plane_koop_0.046
6RN atom-C10  H6  0.02                           MMFF_out_of_plane_koop_0.046
6RN atom-C11 C12  0.02                           MMFF_out_of_plane_koop_0.015
6RN atom-C11 C11  0.02                           MMFF_out_of_plane_koop_0.015
6RN atom-C11  C4  0.02                           MMFF_out_of_plane_koop_0.015
6RN atom-C11  H7  0.02                           MMFF_out_of_plane_koop_0.015
6RN atom-C12  C1  0.02                           MMFF_out_of_plane_koop_0.015
6RN atom-C12 C12  0.02                           MMFF_out_of_plane_koop_0.015
6RN atom-C12 C11  0.02                           MMFF_out_of_plane_koop_0.015
6RN atom-C12  H8  0.02                           MMFF_out_of_plane_koop_0.015
6RN  atom-C1   O  0.02                                   Mogul_sum_angles_360
6RN  atom-C1  C1  0.02                                   Mogul_sum_angles_360
6RN  atom-C1 C12  0.02                                   Mogul_sum_angles_360
6RN  atom-C1  C2  0.02                                   Mogul_sum_angles_360
6RN  atom-C3  C2  0.02                           MMFF_out_of_plane_koop_0.015
6RN  atom-C3  C3  0.02                           MMFF_out_of_plane_koop_0.015
6RN  atom-C3  C4  0.02                           MMFF_out_of_plane_koop_0.015
6RN  atom-C3 H10  0.02                           MMFF_out_of_plane_koop_0.015
6RN  atom-C2  C1  0.02                           MMFF_out_of_plane_koop_0.015
6RN  atom-C2  C2  0.02                           MMFF_out_of_plane_koop_0.015
6RN  atom-C2  C3  0.02                           MMFF_out_of_plane_koop_0.015
6RN  atom-C2 H11  0.02                           MMFF_out_of_plane_koop_0.015
6RN   atom-N  C4  0.02                            MMFF_out_of_plane_koop_0.03
6RN   atom-N   N  0.02                            MMFF_out_of_plane_koop_0.03
6RN   atom-N  C5  0.02                            MMFF_out_of_plane_koop_0.03
6RN   atom-N H12  0.02                            MMFF_out_of_plane_koop_0.03
6RN   ring6A  N1 0.005                     Mogul+_ring_tors_rmsd_1.0_142_hits
6RN   ring6A C10 0.005                     Mogul+_ring_tors_rmsd_1.0_142_hits
6RN   ring6A  C9 0.005                     Mogul+_ring_tors_rmsd_1.0_142_hits
6RN   ring6A  C8 0.005                     Mogul+_ring_tors_rmsd_1.0_142_hits
6RN   ring6A  C7 0.005                     Mogul+_ring_tors_rmsd_1.0_142_hits
6RN   ring6A  C6 0.005                     Mogul+_ring_tors_rmsd_1.0_142_hits
6RN   ring6B C11 0.006                     Mogul+_ring_tors_rmsd_1.0_163_hits
6RN   ring6B  C4 0.006                     Mogul+_ring_tors_rmsd_1.0_163_hits
6RN   ring6B  C3 0.006                     Mogul+_ring_tors_rmsd_1.0_163_hits
6RN   ring6B  C2 0.006                     Mogul+_ring_tors_rmsd_1.0_163_hits
6RN   ring6B  C1 0.006                     Mogul+_ring_tors_rmsd_1.0_163_hits
6RN   ring6B C12 0.006                     Mogul+_ring_tors_rmsd_1.0_163_hits
6RN 2fold-13 C13 0.039 Mogul_plane_rms_out_of_plane_torsion7.2_degs_3097_hits
6RN 2fold-13   O 0.039 Mogul_plane_rms_out_of_plane_torsion7.2_degs_3097_hits
6RN 2fold-13  C1 0.039 Mogul_plane_rms_out_of_plane_torsion7.2_degs_3097_hits
6RN 2fold-13 C12 0.039 Mogul_plane_rms_out_of_plane_torsion7.2_degs_3097_hits
6RN 2fold-14 C11 0.065 Mogul_plane_rms_out_of_plane_torsion15.4_degs_533_hits
6RN 2fold-14  C4 0.065 Mogul_plane_rms_out_of_plane_torsion15.4_degs_533_hits
6RN 2fold-14   N 0.065 Mogul_plane_rms_out_of_plane_torsion15.4_degs_533_hits
6RN 2fold-14  C5 0.065 Mogul_plane_rms_out_of_plane_torsion15.4_degs_533_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                
6RN CONST_ring6A-1  N1 C10  C9  C8   0.0 1000000.0  0                                            planar_ring
6RN CONST_ring6A-2 C10  C9  C8  C7   0.0 1000000.0  0                                            planar_ring
6RN CONST_ring6A-3  C9  C8  C7  C6   0.0 1000000.0  0                                            planar_ring
6RN CONST_ring6A-4  C8  C7  C6  N1   0.0 1000000.0  0                                            planar_ring
6RN CONST_ring6A-5  C7  C6  N1 C10   0.0 1000000.0  0                                            planar_ring
6RN CONST_ring6A-6  C6  N1 C10  C9   0.0 1000000.0  0                                            planar_ring
6RN CONST_ring6B-1 C11  C4  C3  C2   0.0 1000000.0  0                                            planar_ring
6RN CONST_ring6B-2  C4  C3  C2  C1   0.0 1000000.0  0                                            planar_ring
6RN CONST_ring6B-3  C3  C2  C1 C12   0.0 1000000.0  0                                            planar_ring
6RN CONST_ring6B-4  C2  C1 C12 C11   0.0 1000000.0  0                                            planar_ring
6RN CONST_ring6B-5  C1 C12 C11  C4   0.0 1000000.0  0                                            planar_ring
6RN CONST_ring6B-6 C12 C11  C4  C3   0.0 1000000.0  0                                            planar_ring
6RN       2fold-13 C13   O  C1 C12 180.0 1000000.0  2 Mogul_plane_rms_out_of_plane_torsion7.2_degs_3097_hits
6RN       2fold-14 C11  C4   N  C5 180.0 1000000.0  2 Mogul_plane_rms_out_of_plane_torsion15.4_degs_533_hits
6RN        free-15  C7  C6  C5   N   0.0 1000000.0 10                                   unrestrained_default
6RN        free-16  C4   N  C5  C6   0.0 1000000.0 10                                   unrestrained_default
6RN        free-17  C1   O C13  H9   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            
6RN           SMILES "RDKit (grade2)" 2023.09.6                                                             COc1ccc(NCc2ccccn2)cc1
6RN SMILES_CANONICAL "RDKit (grade2)" 2023.09.6                                                             COc1ccc(NCc2ccccn2)cc1
6RN            InChI "RDKit (grade2)" 2023.09.6 InChI=1S/C13H14N2O/c1-16-13-7-5-11(6-8-13)15-10-12-4-2-3-9-14-12/h2-9,15H,10H2,1H3
6RN         InChIKey "RDKit (grade2)" 2023.09.6                                                        VZYUNDIQWDHYLW-UHFFFAOYSA-N
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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            
6RN "SYSTEMATIC NAME"              ACDLabs 12.01  4-methoxy-N-[(pyridin-2-yl)methyl]aniline
6RN "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 4-methoxy-~{N}-(pyridin-2-ylmethyl)aniline
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_gphl_chem_comp_info.comp_id                                            6RN
_gphl_chem_comp_info.arguments                                          "-P 6RN"
_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_v2/6RN.cif
_gphl_chem_comp_info.input_inchi                                        InChI=1S/C13H14N2O/c1-16-13-7-5-11(6-8-13)15-10-12-4-2-3-9-14-12/h2-9,15H,10H2,1H3
_gphl_chem_comp_info.input_inchikey                                     VZYUNDIQWDHYLW-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                                     63.23370
_gphl_chem_comp_info.final_energy                                       52.67877
_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                            272
_gphl_chem_comp_info.geometry_optimize_initial_function                 199.404
_gphl_chem_comp_info.geometry_optimize_final_function                   71.3093
_gphl_chem_comp_info.geometry_optimize_initial_rms_gradient             308.609
_gphl_chem_comp_info.geometry_optimize_final_rms_gradient               0.0476716
_gphl_chem_comp_info.geometry_optimize_initial_rms_bond_deviation       0.0114233
_gphl_chem_comp_info.geometry_optimize_final_rms_bond_deviation         0.00254713
_gphl_chem_comp_info.elapsed_seconds                                    6

#
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        
6RN 6RN PDB                                   https://www.rcsb.org/ligand/6RN "RCSB PDB"
6RN 6RN PDB https://www.ebi.ac.uk/pdbe-srv/pdbechem/chemicalCompound/show/6RN       PDBe
#
loop_
_gphl_check_inchikey_pdb_ccd.comp_id       
_gphl_check_inchikey_pdb_ccd.text          
_gphl_check_inchikey_pdb_ccd.ordinal       
6RN                                         "CHECK: Exact match to PDB chemical component(s):" 1
6RN 'CHECK:   6RN https://www.rcsb.org/ligand/6RN "4-methoxy-N-[(pyridin-2-yl)methyl]aniline"' 2
6RN                            "For help on checks against known PDB components, , see:  ...." 3
6RN                          "---- https://gphl.gitlab.io/grade2_docs/faqs.html#checkpdbmatch" 4
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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        
6RN  C4 C 4.299 -0.892  1
6RN  C5 C 5.598  1.357  2
6RN  C6 C 5.598  2.857  3
6RN  N1 N 6.897  3.607  4
6RN  C7 C 4.299  3.607  5
6RN  C8 C 4.299  5.107  6
6RN  C9 C 5.598  5.857  7
6RN C10 C 6.897  5.107  8
6RN C11 C 3.000 -1.643  9
6RN C12 C 3.000 -3.143 10
6RN   O O 4.299 -5.393 11
6RN  C1 C 4.299 -3.893 12
6RN  C3 C 5.598 -1.643 13
6RN  C2 C 5.598 -3.143 14
6RN   N N 4.299  0.608 15
6RN C13 C 3.000 -6.143 16
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