# GEN: Generated by grade2 version 1.3.0
# GEN: from PDB_chemical_components_definition_file ftp://ftp.ebi.ac.uk/pub/databases/msd/pdbechem_v2/E/ECW/ECW.cif
# GEN: using RDKit 2021.03.4
# GEN: ((DatabaseID PDB-ECW))
#
# 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                    
ECW ECW "[2-[tert-butyl-(phenylmethyl)amino]-2-oxidanylidene-ethyl] 4-bromanyl-5-nitro-furan-2-carboxylate" NON-POLYMER 46 27 . non-polymer
#
data_comp_ECW
#
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.x                    
_chem_comp_atom.y                    
_chem_comp_atom.z                    
ECW CAB  C  CR5  0.448  0  3.518  0.965 -0.592
ECW CAC  C  CR5  0.140  0  4.358  0.009 -0.138
ECW CAD  C CR15  0.014  0  3.590 -1.111  0.181
ECW CAE  C  CR5  0.220  0  2.306 -0.785 -0.094
ECW CAJ  C    C  0.375  0  1.047 -1.556  0.037
ECW CAM  C  CH2  0.170  0 -1.299 -1.485 -0.273
ECW CAN  C    C  0.261  0 -2.375 -0.562 -0.834
ECW CAQ  C  CH2  0.046  0 -4.598  0.109 -1.276
ECW CAR  C  CR6 -0.029  0 -5.232  1.068 -0.296
ECW CAS  C CR16 -0.057  0 -4.456  1.768  0.618
ECW CAT  C CR16 -0.062  0 -5.040  2.653  1.509
ECW CAU  C CR16 -0.062  0 -6.404  2.851  1.498
ECW CAV  C CR16 -0.062  0 -7.186  2.162  0.596
ECW CAW  C CR16 -0.057  0 -6.605  1.276 -0.297
ECW CAX  C   CT  0.035  0 -4.329 -2.070  0.065
ECW CAY  C  CH3 -0.042  0 -3.581 -3.372 -0.238
ECW CAZ  C  CH3 -0.042  0 -5.794 -2.315 -0.326
ECW CBA  C  CH3 -0.042  0 -4.302 -1.809  1.572
ECW NAF  N    N  0.104  1  3.700  2.297 -1.060
ECW NAP  N    N -0.331  0 -3.703 -0.893 -0.676
ECW OAA  O    O -0.393  0  2.234  0.509 -0.579
ECW OAG  O    O -0.256  0  4.432  2.466 -2.031
ECW OAH  O    O -0.256 -1  3.115  3.197 -0.465
ECW OAK  O    O -0.242  0  0.992 -2.689  0.448
ECW OAL  O   OC -0.450  0 -0.011 -0.836 -0.356
ECW OAO  O    O -0.271  0 -1.964  0.456 -1.388
ECW  BR BR   BR -0.039  0  6.227  0.064  0.068
ECW  H1  H HCR5  0.068  0  3.924 -2.061  0.571
ECW  H2  H HCH2  0.081  0 -1.444 -1.703  0.785
ECW  H3  H HCH2  0.081  0 -1.263 -2.375 -0.902
ECW  H4  H HCH2  0.055  0 -5.339 -0.355 -1.929
ECW  H5  H HCH2  0.055  0 -4.079  0.745 -1.995
ECW  H6  H HCR6  0.063  0 -3.381  1.630  0.647
ECW  H7  H HCR6  0.062  0 -4.420  3.192  2.217
ECW  H8  H HCR6  0.062  0 -6.859  3.544  2.197
ECW  H9  H HCR6  0.062  0 -8.259  2.315  0.585
ECW H10  H HCR6  0.063  0 -7.242  0.747 -0.997
ECW H11  H HCH3  0.025  0 -2.724 -3.550  0.414
ECW H12  H HCH3  0.025  0 -4.191 -4.265 -0.068
ECW H13  H HCH3  0.025  0 -3.264 -3.411 -1.283
ECW H14  H HCH3  0.025  0 -5.906 -2.542 -1.391
ECW H15  H HCH3  0.025  0 -6.191 -3.179  0.213
ECW H16  H HCH3  0.025  0 -6.472 -1.501 -0.056
ECW H17  H HCH3  0.025  0 -5.077 -1.094  1.860
ECW H18  H HCH3  0.025  0 -4.485 -2.729  2.132
ECW H19  H HCH3  0.025  0 -3.365 -1.387  1.936
#
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               
ECW CAV CAU double y 1.381 0.014 1.381 0.014 Mogul_mean_8977_hits     Mogul_sd Mogul_mean_8977_hits Mogul_sd
ECW CAV CAW single y 1.385 0.010 1.385 0.010 Mogul_mean_9456_hits     Mogul_sd Mogul_mean_9456_hits Mogul_sd
ECW CAU CAT single y 1.381 0.014 1.381 0.014 Mogul_mean_8977_hits     Mogul_sd Mogul_mean_8977_hits Mogul_sd
ECW CAW CAR double y 1.387 0.011 1.387 0.011 Mogul_mean_5336_hits     Mogul_sd Mogul_mean_5336_hits Mogul_sd
ECW CAT CAS double y 1.385 0.010 1.385 0.010 Mogul_mean_9456_hits     Mogul_sd Mogul_mean_9456_hits Mogul_sd
ECW CAR CAS single y 1.387 0.011 1.387 0.011 Mogul_mean_5336_hits     Mogul_sd Mogul_mean_5336_hits Mogul_sd
ECW CAR CAQ single n 1.510 0.007 1.510 0.007 Mogul_mean_2880_hits     Mogul_sd Mogul_mean_2880_hits Mogul_sd
ECW CAY CAX single n 1.526 0.013 1.526 0.013 Mogul_mean_2346_hits     Mogul_sd Mogul_mean_2346_hits Mogul_sd
ECW CAQ NAP single n 1.463 0.008 1.463 0.008  Mogul_mean_235_hits     Mogul_sd  Mogul_mean_235_hits Mogul_sd
ECW  BR CAC single n 1.881 0.016 1.881 0.016  Mogul_mean_539_hits     Mogul_sd  Mogul_mean_539_hits Mogul_sd
ECW CAX NAP single n 1.496 0.012 1.496 0.012   Mogul_mean_72_hits     Mogul_sd   Mogul_mean_72_hits Mogul_sd
ECW CAX CAZ single n 1.526 0.013 1.526 0.013 Mogul_mean_2346_hits     Mogul_sd Mogul_mean_2346_hits Mogul_sd
ECW CAX CBA single n 1.526 0.013 1.526 0.013 Mogul_mean_2346_hits     Mogul_sd Mogul_mean_2346_hits Mogul_sd
ECW NAP CAN single n 1.356 0.010 1.356 0.010   Mogul_mean_16_hits     Mogul_sd   Mogul_mean_16_hits Mogul_sd
ECW CAD CAC single y 1.404 0.028 1.404 0.028  Mogul_mean_100_hits     Mogul_sd  Mogul_mean_100_hits Mogul_sd
ECW CAD CAE double y 1.354 0.014 1.354 0.014  Mogul_mean_119_hits     Mogul_sd  Mogul_mean_119_hits Mogul_sd
ECW CAC CAB double y 1.352 0.014 1.352 0.014   Mogul_mean_15_hits     Mogul_sd   Mogul_mean_15_hits Mogul_sd
ECW OAL CAM single n 1.441 0.015 1.441 0.015  Mogul_mean_523_hits     Mogul_sd  Mogul_mean_523_hits Mogul_sd
ECW OAL CAJ single n 1.335 0.014 1.335 0.014 Mogul_mean_4064_hits     Mogul_sd Mogul_mean_4064_hits Mogul_sd
ECW CAM CAN single n 1.519 0.015 1.519 0.015  Mogul_mean_119_hits     Mogul_sd  Mogul_mean_119_hits Mogul_sd
ECW CAN OAO double n 1.221 0.013 1.221 0.013 Mogul_mean_4605_hits     Mogul_sd Mogul_mean_4605_hits Mogul_sd
ECW CAE CAJ single n 1.482 0.019 1.482 0.019  Mogul_mean_197_hits     Mogul_sd  Mogul_mean_197_hits Mogul_sd
ECW CAE OAA single y 1.381 0.014 1.381 0.014  Mogul_mean_427_hits     Mogul_sd  Mogul_mean_427_hits Mogul_sd
ECW CAB OAA single y 1.358 0.021 1.358 0.021   Mogul_mean_52_hits     Mogul_sd   Mogul_mean_52_hits Mogul_sd
ECW CAB NAF single n 1.424 0.025 1.424 0.025  Mogul_mean_149_hits     Mogul_sd  Mogul_mean_149_hits Mogul_sd
ECW OAG NAF double n 1.227 0.015 1.227 0.015 Mogul_mean_5878_hits     Mogul_sd Mogul_mean_5878_hits Mogul_sd
ECW CAJ OAK double n 1.206 0.012 1.206 0.012 Mogul_mean_4188_hits     Mogul_sd Mogul_mean_4188_hits Mogul_sd
ECW NAF OAH single n 1.227 0.015 1.227 0.015 Mogul_mean_5878_hits     Mogul_sd Mogul_mean_5878_hits Mogul_sd
ECW CAD  H1 single n 1.080 0.020 0.979 0.015  MMFF94s_equilibrium default_to_H               ecloud   ecloud
ECW CAM  H2 single n 1.093 0.020 0.979 0.015  MMFF94s_equilibrium default_to_H               ecloud   ecloud
ECW CAM  H3 single n 1.093 0.020 0.979 0.015  MMFF94s_equilibrium default_to_H               ecloud   ecloud
ECW CAQ  H4 single n 1.093 0.020 0.979 0.015  MMFF94s_equilibrium default_to_H               ecloud   ecloud
ECW CAQ  H5 single n 1.093 0.020 0.979 0.015  MMFF94s_equilibrium default_to_H               ecloud   ecloud
ECW CAS  H6 single n 1.084 0.020 0.979 0.015  MMFF94s_equilibrium default_to_H               ecloud   ecloud
ECW CAT  H7 single n 1.084 0.020 0.979 0.015  MMFF94s_equilibrium default_to_H               ecloud   ecloud
ECW CAU  H8 single n 1.084 0.020 0.979 0.015  MMFF94s_equilibrium default_to_H               ecloud   ecloud
ECW CAV  H9 single n 1.084 0.020 0.979 0.015  MMFF94s_equilibrium default_to_H               ecloud   ecloud
ECW CAW H10 single n 1.084 0.020 0.979 0.015  MMFF94s_equilibrium default_to_H               ecloud   ecloud
ECW CAY H11 single n 1.093 0.020 0.979 0.015  MMFF94s_equilibrium default_to_H               ecloud   ecloud
ECW CAY H12 single n 1.093 0.020 0.979 0.015  MMFF94s_equilibrium default_to_H               ecloud   ecloud
ECW CAY H13 single n 1.093 0.020 0.979 0.015  MMFF94s_equilibrium default_to_H               ecloud   ecloud
ECW CAZ H14 single n 1.093 0.020 0.979 0.015  MMFF94s_equilibrium default_to_H               ecloud   ecloud
ECW CAZ H15 single n 1.093 0.020 0.979 0.015  MMFF94s_equilibrium default_to_H               ecloud   ecloud
ECW CAZ H16 single n 1.093 0.020 0.979 0.015  MMFF94s_equilibrium default_to_H               ecloud   ecloud
ECW CBA H17 single n 1.093 0.020 0.979 0.015  MMFF94s_equilibrium default_to_H               ecloud   ecloud
ECW CBA H18 single n 1.093 0.020 0.979 0.015  MMFF94s_equilibrium default_to_H               ecloud   ecloud
ECW CBA H19 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       
ECW CAC CAB OAA 110.7 3.0 MMFF94s_optimised_coords  default
ECW CAC CAB NAF 133.5 3.0 MMFF94s_optimised_coords  default
ECW OAA CAB NAF 115.9 0.9      Mogul_mean_128_hits Mogul_sd
ECW  BR CAC CAD 124.3 3.0      Mogul_mean_100_hits Mogul_sd
ECW  BR CAC CAB 130.6 3.0 MMFF94s_optimised_coords  default
ECW CAD CAC CAB 108.3 1.2       Mogul_mean_45_hits Mogul_sd
ECW CAC CAD CAE 107.2 1.6       Mogul_mean_16_hits Mogul_sd
ECW CAC CAD  H1 128.1 3.0 MMFF94s_optimised_coords  default
ECW CAE CAD  H1 125.2 3.0 MMFF94s_optimised_coords  default
ECW CAD CAE CAJ 130.3 3.0 MMFF94s_optimised_coords  default
ECW CAD CAE OAA 110.1 1.5       Mogul_mean_33_hits Mogul_sd
ECW CAJ CAE OAA 117.8 1.9       Mogul_mean_14_hits Mogul_sd
ECW OAL CAJ CAE 111.4 1.0       Mogul_mean_55_hits Mogul_sd
ECW OAL CAJ OAK 123.6 1.5     Mogul_mean_4057_hits Mogul_sd
ECW CAE CAJ OAK 123.7 1.5      Mogul_mean_197_hits Mogul_sd
ECW OAL CAM CAN 110.0 1.2       Mogul_mean_14_hits Mogul_sd
ECW OAL CAM  H2 107.1 3.0 MMFF94s_optimised_coords  default
ECW OAL CAM  H3 109.3 3.0 MMFF94s_optimised_coords  default
ECW CAN CAM  H2 110.7 3.0 MMFF94s_optimised_coords  default
ECW CAN CAM  H3 107.1 3.0 MMFF94s_optimised_coords  default
ECW  H2 CAM  H3 111.9 3.0 MMFF94s_optimised_coords  default
ECW NAP CAN CAM 116.8 1.3       Mogul_mean_46_hits Mogul_sd
ECW NAP CAN OAO 123.2 1.3       Mogul_mean_16_hits Mogul_sd
ECW CAM CAN OAO 120.6 1.9      Mogul_mean_119_hits Mogul_sd
ECW CAR CAQ NAP 114.5 1.2      Mogul_mean_217_hits Mogul_sd
ECW CAR CAQ  H4 111.4 3.0 MMFF94s_optimised_coords  default
ECW CAR CAQ  H5 107.0 3.0 MMFF94s_optimised_coords  default
ECW NAP CAQ  H4 108.9 3.0 MMFF94s_optimised_coords  default
ECW NAP CAQ  H5 111.1 3.0 MMFF94s_optimised_coords  default
ECW  H4 CAQ  H5 103.8 3.0 MMFF94s_optimised_coords  default
ECW CAW CAR CAS 118.4 0.8     Mogul_mean_3677_hits Mogul_sd
ECW CAW CAR CAQ 120.7 1.4     Mogul_mean_3444_hits Mogul_sd
ECW CAS CAR CAQ 120.7 1.4     Mogul_mean_3444_hits Mogul_sd
ECW CAT CAS CAR 120.6 0.6     Mogul_mean_4690_hits Mogul_sd
ECW CAT CAS  H6 118.8 3.0 MMFF94s_optimised_coords  default
ECW CAR CAS  H6 120.4 3.0 MMFF94s_optimised_coords  default
ECW CAU CAT CAS 120.4 0.7    Mogul_mean_10037_hits Mogul_sd
ECW CAU CAT  H7 120.1 3.0 MMFF94s_optimised_coords  default
ECW CAS CAT  H7 119.8 3.0 MMFF94s_optimised_coords  default
ECW CAV CAU CAT 119.8 0.6     Mogul_mean_7974_hits Mogul_sd
ECW CAV CAU  H8 120.1 3.0 MMFF94s_optimised_coords  default
ECW CAT CAU  H8 120.0 3.0 MMFF94s_optimised_coords  default
ECW CAU CAV CAW 120.4 0.7    Mogul_mean_10037_hits Mogul_sd
ECW CAU CAV  H9 119.9 3.0 MMFF94s_optimised_coords  default
ECW CAW CAV  H9 120.0 3.0 MMFF94s_optimised_coords  default
ECW CAV CAW CAR 120.6 0.6     Mogul_mean_4690_hits Mogul_sd
ECW CAV CAW H10 118.8 3.0 MMFF94s_optimised_coords  default
ECW CAR CAW H10 120.4 3.0 MMFF94s_optimised_coords  default
ECW CAY CAX NAP 109.6 1.4      Mogul_mean_216_hits Mogul_sd
ECW CAY CAX CAZ 109.5 1.7     Mogul_mean_2354_hits Mogul_sd
ECW CAY CAX CBA 109.5 1.7     Mogul_mean_2354_hits Mogul_sd
ECW NAP CAX CAZ 109.6 1.4      Mogul_mean_216_hits Mogul_sd
ECW NAP CAX CBA 109.6 1.4      Mogul_mean_216_hits Mogul_sd
ECW CAZ CAX CBA 109.5 1.7     Mogul_mean_2354_hits Mogul_sd
ECW CAX CAY H11 113.0 3.0 MMFF94s_optimised_coords  default
ECW CAX CAY H12 111.5 3.0 MMFF94s_optimised_coords  default
ECW CAX CAY H13 111.1 3.0 MMFF94s_optimised_coords  default
ECW H11 CAY H12 104.7 3.0 MMFF94s_optimised_coords  default
ECW H11 CAY H13 108.7 3.0 MMFF94s_optimised_coords  default
ECW H12 CAY H13 107.5 3.0 MMFF94s_optimised_coords  default
ECW CAX CAZ H14 111.3 3.0 MMFF94s_optimised_coords  default
ECW CAX CAZ H15 111.2 3.0 MMFF94s_optimised_coords  default
ECW CAX CAZ H16 112.5 3.0 MMFF94s_optimised_coords  default
ECW H14 CAZ H15 107.3 3.0 MMFF94s_optimised_coords  default
ECW H14 CAZ H16 108.4 3.0 MMFF94s_optimised_coords  default
ECW H15 CAZ H16 105.8 3.0 MMFF94s_optimised_coords  default
ECW CAX CBA H17 111.3 3.0 MMFF94s_optimised_coords  default
ECW CAX CBA H18 111.0 3.0 MMFF94s_optimised_coords  default
ECW CAX CBA H19 112.8 3.0 MMFF94s_optimised_coords  default
ECW H17 CBA H18 107.3 3.0 MMFF94s_optimised_coords  default
ECW H17 CBA H19 106.7 3.0 MMFF94s_optimised_coords  default
ECW H18 CBA H19 107.4 3.0 MMFF94s_optimised_coords  default
ECW CAB NAF OAG 117.6 0.8       Mogul_mean_16_hits Mogul_sd
ECW CAB NAF OAH 117.6 0.8       Mogul_mean_16_hits Mogul_sd
ECW OAG NAF OAH 123.9 1.8     Mogul_mean_3407_hits Mogul_sd
ECW CAQ NAP CAX 118.7 3.0 MMFF94s_optimised_coords  default
ECW CAQ NAP CAN 113.8 3.0 MMFF94s_optimised_coords  default
ECW CAX NAP CAN 127.2 3.0 MMFF94s_optimised_coords  default
ECW CAE OAA CAB 105.4 1.2       Mogul_mean_15_hits Mogul_sd
ECW CAM OAL CAJ 116.0 1.1       Mogul_mean_26_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         
ECW atom-CAB CAC  0.02                                                     MMFF_out_of_plane_koop_0.05
ECW atom-CAB CAB  0.02                                                     MMFF_out_of_plane_koop_0.05
ECW atom-CAB OAA  0.02                                                     MMFF_out_of_plane_koop_0.05
ECW atom-CAB NAF  0.02                                                     MMFF_out_of_plane_koop_0.05
ECW atom-CAC  BR  0.02                                                     MMFF_out_of_plane_koop_0.04
ECW atom-CAC CAC  0.02                                                     MMFF_out_of_plane_koop_0.04
ECW atom-CAC CAD  0.02                                                     MMFF_out_of_plane_koop_0.04
ECW atom-CAC CAB  0.02                                                     MMFF_out_of_plane_koop_0.04
ECW atom-CAD CAC  0.02                                                    MMFF_out_of_plane_koop_0.006
ECW atom-CAD CAD  0.02                                                    MMFF_out_of_plane_koop_0.006
ECW atom-CAD CAE  0.02                                                    MMFF_out_of_plane_koop_0.006
ECW atom-CAD  H1  0.02                                                    MMFF_out_of_plane_koop_0.006
ECW atom-CAE CAD  0.02                                                     MMFF_out_of_plane_koop_0.05
ECW atom-CAE CAE  0.02                                                     MMFF_out_of_plane_koop_0.05
ECW atom-CAE CAJ  0.02                                                     MMFF_out_of_plane_koop_0.05
ECW atom-CAE OAA  0.02                                                     MMFF_out_of_plane_koop_0.05
ECW atom-CAJ OAL  0.02                                                            Mogul_sum_angles_359
ECW atom-CAJ CAJ  0.02                                                            Mogul_sum_angles_359
ECW atom-CAJ CAE  0.02                                                            Mogul_sum_angles_359
ECW atom-CAJ OAK  0.02                                                            Mogul_sum_angles_359
ECW atom-CAN NAP  0.02                                                            Mogul_sum_angles_361
ECW atom-CAN CAN  0.02                                                            Mogul_sum_angles_361
ECW atom-CAN CAM  0.02                                                            Mogul_sum_angles_361
ECW atom-CAN OAO  0.02                                                            Mogul_sum_angles_361
ECW atom-CAR CAW  0.02                                                            Mogul_sum_angles_360
ECW atom-CAR CAR  0.02                                                            Mogul_sum_angles_360
ECW atom-CAR CAS  0.02                                                            Mogul_sum_angles_360
ECW atom-CAR CAQ  0.02                                                            Mogul_sum_angles_360
ECW atom-CAS CAT  0.02                                                    MMFF_out_of_plane_koop_0.015
ECW atom-CAS CAS  0.02                                                    MMFF_out_of_plane_koop_0.015
ECW atom-CAS CAR  0.02                                                    MMFF_out_of_plane_koop_0.015
ECW atom-CAS  H6  0.02                                                    MMFF_out_of_plane_koop_0.015
ECW atom-CAT CAU  0.02                                                    MMFF_out_of_plane_koop_0.015
ECW atom-CAT CAT  0.02                                                    MMFF_out_of_plane_koop_0.015
ECW atom-CAT CAS  0.02                                                    MMFF_out_of_plane_koop_0.015
ECW atom-CAT  H7  0.02                                                    MMFF_out_of_plane_koop_0.015
ECW atom-CAU CAV  0.02                                                    MMFF_out_of_plane_koop_0.015
ECW atom-CAU CAU  0.02                                                    MMFF_out_of_plane_koop_0.015
ECW atom-CAU CAT  0.02                                                    MMFF_out_of_plane_koop_0.015
ECW atom-CAU  H8  0.02                                                    MMFF_out_of_plane_koop_0.015
ECW atom-CAV CAU  0.02                                                    MMFF_out_of_plane_koop_0.015
ECW atom-CAV CAV  0.02                                                    MMFF_out_of_plane_koop_0.015
ECW atom-CAV CAW  0.02                                                    MMFF_out_of_plane_koop_0.015
ECW atom-CAV  H9  0.02                                                    MMFF_out_of_plane_koop_0.015
ECW atom-CAW CAV  0.02                                                    MMFF_out_of_plane_koop_0.015
ECW atom-CAW CAW  0.02                                                    MMFF_out_of_plane_koop_0.015
ECW atom-CAW CAR  0.02                                                    MMFF_out_of_plane_koop_0.015
ECW atom-CAW H10  0.02                                                    MMFF_out_of_plane_koop_0.015
ECW atom-NAF CAB  0.02                                                            Mogul_sum_angles_359
ECW atom-NAF NAF  0.02                                                            Mogul_sum_angles_359
ECW atom-NAF OAG  0.02                                                            Mogul_sum_angles_359
ECW atom-NAF OAH  0.02                                                            Mogul_sum_angles_359
ECW atom-NAP CAQ  0.02                                                    MMFF_out_of_plane_koop_0.015
ECW atom-NAP NAP  0.02                                                    MMFF_out_of_plane_koop_0.015
ECW atom-NAP CAX  0.02                                                    MMFF_out_of_plane_koop_0.015
ECW atom-NAP CAN  0.02                                                    MMFF_out_of_plane_koop_0.015
ECW   ring5A CAB 0.005                                               Mogul+_ring_tors_rmsd_0.6_19_hits
ECW   ring5A CAC 0.005                                               Mogul+_ring_tors_rmsd_0.6_19_hits
ECW   ring5A CAD 0.005                                               Mogul+_ring_tors_rmsd_0.6_19_hits
ECW   ring5A CAE 0.005                                               Mogul+_ring_tors_rmsd_0.6_19_hits
ECW   ring5A OAA 0.005                                               Mogul+_ring_tors_rmsd_0.6_19_hits
ECW   ring6A CAS 0.005                                              Mogul+_ring_tors_rmsd_1.0_640_hits
ECW   ring6A CAR 0.005                                              Mogul+_ring_tors_rmsd_1.0_640_hits
ECW   ring6A CAW 0.005                                              Mogul+_ring_tors_rmsd_1.0_640_hits
ECW   ring6A CAV 0.005                                              Mogul+_ring_tors_rmsd_1.0_640_hits
ECW   ring6A CAU 0.005                                              Mogul+_ring_tors_rmsd_1.0_640_hits
ECW   ring6A CAT 0.005                                              Mogul+_ring_tors_rmsd_1.0_640_hits
ECW 2fold-18 CAQ  0.02                                                  MMFF94s_2fold_torsion_V2_6.061
ECW 2fold-18 NAP  0.02                                                  MMFF94s_2fold_torsion_V2_6.061
ECW 2fold-18 CAN  0.02                                                  MMFF94s_2fold_torsion_V2_6.061
ECW 2fold-18 CAM  0.02                                                  MMFF94s_2fold_torsion_V2_6.061
ECW trans-20 CAM 0.021 Mogul_plane_rms_out_of_plane_torsion4.0_degs_149_hits_trans_98.7%_within_10degs
ECW trans-20 OAL 0.021 Mogul_plane_rms_out_of_plane_torsion4.0_degs_149_hits_trans_98.7%_within_10degs
ECW trans-20 CAJ 0.021 Mogul_plane_rms_out_of_plane_torsion4.0_degs_149_hits_trans_98.7%_within_10degs
ECW trans-20 CAE 0.021 Mogul_plane_rms_out_of_plane_torsion4.0_degs_149_hits_trans_98.7%_within_10degs
ECW   cis-22 CAD 0.036  Mogul_plane_rms_out_of_plane_torsion6.7_degs_51_hits_trans_60.8%_within_10degs
ECW   cis-22 CAE 0.036  Mogul_plane_rms_out_of_plane_torsion6.7_degs_51_hits_trans_60.8%_within_10degs
ECW   cis-22 CAJ 0.036  Mogul_plane_rms_out_of_plane_torsion6.7_degs_51_hits_trans_60.8%_within_10degs
ECW   cis-22 OAL 0.036  Mogul_plane_rms_out_of_plane_torsion6.7_degs_51_hits_trans_60.8%_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                
ECW CONST_ring5A-1 CAB CAC CAD CAE   0.0 1000000.0  0                                                                     planar_ring
ECW CONST_ring5A-2 CAC CAD CAE OAA   0.0 1000000.0  0                                                                     planar_ring
ECW CONST_ring5A-3 CAD CAE OAA CAB   0.0 1000000.0  0                                                                     planar_ring
ECW CONST_ring5A-4 CAE OAA CAB CAC   0.0 1000000.0  0                                                                     planar_ring
ECW CONST_ring5A-5 OAA CAB CAC CAD   0.0 1000000.0  0                                                                     planar_ring
ECW CONST_ring6A-1 CAS CAR CAW CAV   0.0 1000000.0  0                                                                     planar_ring
ECW CONST_ring6A-2 CAR CAW CAV CAU   0.0 1000000.0  0                                                                     planar_ring
ECW CONST_ring6A-3 CAW CAV CAU CAT   0.0 1000000.0  0                                                                     planar_ring
ECW CONST_ring6A-4 CAV CAU CAT CAS   0.0 1000000.0  0                                                                     planar_ring
ECW CONST_ring6A-5 CAU CAT CAS CAR   0.0 1000000.0  0                                                                     planar_ring
ECW CONST_ring6A-6 CAT CAS CAR CAW   0.0 1000000.0  0                                                                     planar_ring
ECW        free-12 CAW CAR CAQ NAP   0.0 1000000.0 10                                                            unrestrained_default
ECW        free-13 H11 CAY CAX CAZ   0.0 1000000.0 10                                                            unrestrained_default
ECW        free-14 CAR CAQ NAP CAX   0.0 1000000.0 10                                                            unrestrained_default
ECW        free-15 CAY CAX NAP CAQ   0.0 1000000.0 10                                                            unrestrained_default
ECW       3fold-16 CAY CAX CAZ H14 180.0      15.0  3                                              from_MMFF94s_optimised_coordinates
ECW       3fold-17 CAY CAX CBA H17 180.0      15.0  3                                              from_MMFF94s_optimised_coordinates
ECW       2fold-18 CAQ NAP CAN CAM 180.0 1000000.0  2                                                  MMFF94s_2fold_torsion_V2_6.061
ECW        free-19 CAJ OAL CAM CAN   0.0 1000000.0 10                                                            unrestrained_default
ECW       trans-20 CAM OAL CAJ CAE 180.0 1000000.0  1 Mogul_plane_rms_out_of_plane_torsion4.0_degs_149_hits_trans_98.7%_within_10degs
ECW        free-21 OAL CAM CAN NAP   0.0 1000000.0 10                                                            unrestrained_default
ECW         cis-22 CAD CAE CAJ OAL   0.0 1000000.0  1  Mogul_plane_rms_out_of_plane_torsion6.7_degs_51_hits_trans_60.8%_within_10degs
ECW        free-23 CAC CAB NAF OAG   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            
ECW           SMILES "RDKit (grade2)" 2021.03.4                                                                CC(C)(C)N(Cc1ccccc1)C(=O)COC(=O)c1cc(Br)c([N+](=O)[O-])o1
ECW SMILES_CANONICAL "RDKit (grade2)" 2021.03.4                                                                CC(C)(C)N(Cc1ccccc1)C(=O)COC(=O)c1cc(Br)c([N+](=O)[O-])o1
ECW            InChI "RDKit (grade2)" 2021.03.4 InChI=1S/C18H19BrN2O6/c1-18(2,3)20(10-12-7-5-4-6-8-12)15(22)11-26-17(23)14-9-13(19)16(27-14)21(24)25/h4-9H,10-11H2,1-3H3
ECW         InChIKey "RDKit (grade2)" 2021.03.4                                                                                              ZLXQPKWHPMMLFG-UHFFFAOYSA-N
#
_pdbx_chem_comp_identifier.comp_id               ECW
_pdbx_chem_comp_identifier.type                  "SYSTEMATIC NAME"
_pdbx_chem_comp_identifier.program               "OpenEye OEToolkits"
_pdbx_chem_comp_identifier.program_version       2.0.7
_pdbx_chem_comp_identifier.identifier            "[2-[~{tert}-butyl-(phenylmethyl)amino]-2-oxidanylidene-ethyl] 4-bromanyl-5-nitro-furan-2-carboxylate"

#
_gphl_chem_comp_info.comp_id                                            ECW
_gphl_chem_comp_info.grade2_version                                     1.3.0
_gphl_chem_comp_info.grade2_date                                        2022-10-27
_gphl_chem_comp_info.rdkit_version                                      2021.03.4
_gphl_chem_comp_info.input_from                                         PDB_chemical_components_definition_file
_gphl_chem_comp_info.input_data                                         ftp://ftp.ebi.ac.uk/pub/databases/msd/pdbechem_v2/E/ECW/ECW.cif
_gphl_chem_comp_info.input_inchi                                        InChI=1S/C18H19BrN2O6/c1-18(2,3)20(10-12-7-5-4-6-8-12)15(22)11-26-17(23)14-9-13(19)16(27-14)21(24)25/h4-9H,10-11H2,1-3H3
_gphl_chem_comp_info.input_inchikey                                     ZLXQPKWHPMMLFG-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                                     156.65962
_gphl_chem_comp_info.final_energy                                       90.67289
_gphl_chem_comp_info.mogul_version                                      2022.3.0
_gphl_chem_comp_info.mogul_data_libraries                               "as543be_ASER, Mar22_ASER, Jun22_ASER, Sep22_ASER, Nov22_ASER"
_gphl_chem_comp_info.csd_version                                        543
_gphl_chem_comp_info.csd_python_api                                     3.0.14
_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                            443
_gphl_chem_comp_info.geometry_optimize_initial_function                 557.730
_gphl_chem_comp_info.geometry_optimize_final_function                   338.219
_gphl_chem_comp_info.geometry_optimize_initial_rms_gradient             332.108
_gphl_chem_comp_info.geometry_optimize_final_rms_gradient               0.0462216
_gphl_chem_comp_info.geometry_optimize_initial_rms_bond_deviation       0.0201589
_gphl_chem_comp_info.geometry_optimize_final_rms_bond_deviation         0.00878105
_gphl_chem_comp_info.elapsed_seconds                                    177

#
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        
ECW ECW PDB                                   https://www.rcsb.org/ligand/ECW "RCSB PDB"
ECW ECW PDB https://www.ebi.ac.uk/pdbe-srv/pdbechem/chemicalCompound/show/ECW       PDBe
#
loop_
_gphl_check_inchikey_pdb_ccd.comp_id       
_gphl_check_inchikey_pdb_ccd.text          
_gphl_check_inchikey_pdb_ccd.ordinal       
ECW                                                                                                 "CHECK: Exact match to PDB chemical component(s):" 1
ECW 'CHECK:   ECW https://www.rcsb.org/ligand/ECW "[2-[tert-butyl-(phenylmethyl)amino]-2-oxidanylidene-ethyl] 4-bromanyl-5-nitro-furan-2-carboxylate"' 2
ECW                                                                                    "For help on checks against known PDB components, , see:  ...." 3
ECW                                                                                  "---- https://gphl.gitlab.io/grade2_docs/faqs.html#checkpdbmatch" 4
#