# GEN: Generated by grade2 version 1.5.0
# GEN: from PDB_chemical_components_definition_file https://www.ebi.ac.uk/pdbe/static/files/pdbechem_v2/ECW.cif
# GEN: using RDKit 2022.03.2
# 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  1.994  1.823 -0.432
ECW CAC  C  CR5  0.140  0  2.925  1.128 -1.128
ECW CAD  C CR15  0.014  0  2.499 -0.198 -1.193
ECW CAE  C  CR5  0.220  0  1.321 -0.255 -0.530
ECW CAJ  C    C  0.375  0  0.396 -1.382 -0.263
ECW CAM  C  CH2  0.170  0 -1.652 -1.992  0.774
ECW CAN  C    C  0.261  0 -2.568 -2.245 -0.415
ECW CAQ  C  CH2  0.046  0 -3.732 -0.365 -1.072
ECW CAR  C  CR6 -0.029  0 -4.083  0.833 -0.222
ECW CAS  C CR16 -0.057  0 -3.210  1.293  0.756
ECW CAT  C CR16 -0.062  0 -3.527  2.402  1.523
ECW CAU  C CR16 -0.062  0 -4.720  3.066  1.324
ECW CAV  C CR16 -0.062  0 -5.596  2.620  0.357
ECW CAW  C CR16 -0.057  0 -5.281  1.511 -0.411
ECW CAX  C   CT  0.035  0 -5.044 -2.248  0.221
ECW CAY  C  CH3 -0.042  0 -4.886 -3.760  0.389
ECW CAZ  C  CH3 -0.042  0 -6.260 -1.996 -0.673
ECW CBA  C  CH3 -0.042  0 -5.297 -1.634  1.596
ECW NAF  N    N  0.104  1  1.867  3.186 -0.040
ECW NAP  N    N -0.331  0 -3.795 -1.660 -0.385
ECW OAA  O    O -0.393  0  0.984  0.995 -0.045
ECW OAG  O    O -0.256  0  1.903  4.039 -0.922
ECW OAH  O    O -0.256 -1  1.728  3.426  1.155
ECW OAK  O    O -0.242  0  0.586 -2.511 -0.645
ECW OAL  O   OC -0.450  0 -0.671 -0.983  0.444
ECW OAO  O    O -0.271  0 -2.182 -2.932 -1.349
ECW  BR BR   BR -0.039  0  4.527  1.732 -1.907
ECW  H1  H HCR5  0.068  0  2.989 -1.035 -1.670
ECW  H2  H HCH2  0.081  0 -2.230 -1.597  1.614
ECW  H3  H HCH2  0.081  0 -1.171 -2.938  1.035
ECW  H4  H HCH2  0.055  0 -4.331 -0.395 -1.986
ECW  H5  H HCH2  0.055  0 -2.732 -0.154 -1.464
ECW  H6  H HCR6  0.063  0 -2.267  0.789  0.931
ECW  H7  H HCR6  0.062  0 -2.834  2.747  2.282
ECW  H8  H HCR6  0.062  0 -4.966  3.933  1.925
ECW  H9  H HCR6  0.062  0 -6.534  3.139  0.198
ECW H10  H HCR6  0.063  0 -5.986  1.180 -1.165
ECW H11  H HCH3  0.025  0 -4.139 -4.038  1.138
ECW H12  H HCH3  0.025  0 -5.810 -4.218  0.751
ECW H13  H HCH3  0.025  0 -4.636 -4.243 -0.559
ECW H14  H HCH3  0.025  0 -6.059 -2.271 -1.711
ECW H15  H HCH3  0.025  0 -7.114 -2.596 -0.347
ECW H16  H HCH3  0.025  0 -6.611 -0.961 -0.643
ECW H17  H HCH3  0.025  0 -5.430 -0.551  1.530
ECW H18  H HCH3  0.025  0 -6.204 -2.045  2.047
ECW H19  H HCH3  0.025  0 -4.476 -1.808  2.296
#
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 0.013 1.381 0.013 Mogul_mean_3349_hits     Mogul_sd Mogul_mean_3349_hits Mogul_sd
ECW CAV CAW single y 1.385 0.011 1.385 0.011 Mogul_mean_3756_hits     Mogul_sd Mogul_mean_3756_hits Mogul_sd
ECW CAU CAT single y 1.381 0.013 1.381 0.013 Mogul_mean_3349_hits     Mogul_sd Mogul_mean_3349_hits Mogul_sd
ECW CAW CAR double y 1.387 0.013 1.387 0.013 Mogul_mean_3081_hits     Mogul_sd Mogul_mean_3081_hits Mogul_sd
ECW CAT CAS double y 1.385 0.011 1.385 0.011 Mogul_mean_3756_hits     Mogul_sd Mogul_mean_3756_hits Mogul_sd
ECW CAR CAS single y 1.387 0.013 1.387 0.013 Mogul_mean_3081_hits     Mogul_sd Mogul_mean_3081_hits Mogul_sd
ECW CAR CAQ single n 1.510 0.009 1.510 0.009 Mogul_mean_2551_hits     Mogul_sd Mogul_mean_2551_hits Mogul_sd
ECW CAY CAX single n 1.526 0.014 1.526 0.014 Mogul_mean_2169_hits     Mogul_sd Mogul_mean_2169_hits Mogul_sd
ECW CAQ NAP single n 1.463 0.008 1.463 0.008  Mogul_mean_245_hits     Mogul_sd  Mogul_mean_245_hits Mogul_sd
ECW  BR CAC single n 1.881 0.016 1.881 0.016  Mogul_mean_553_hits     Mogul_sd  Mogul_mean_553_hits Mogul_sd
ECW CAX NAP single n 1.495 0.011 1.495 0.011   Mogul_mean_82_hits     Mogul_sd   Mogul_mean_82_hits Mogul_sd
ECW CAX CAZ single n 1.526 0.014 1.526 0.014 Mogul_mean_2169_hits     Mogul_sd Mogul_mean_2169_hits Mogul_sd
ECW CAX CBA single n 1.526 0.014 1.526 0.014 Mogul_mean_2169_hits     Mogul_sd Mogul_mean_2169_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 1.403 0.027 1.403 0.027  Mogul_mean_106_hits     Mogul_sd  Mogul_mean_106_hits Mogul_sd
ECW CAD CAE double y 1.354 0.014 1.354 0.014  Mogul_mean_121_hits     Mogul_sd  Mogul_mean_121_hits Mogul_sd
ECW CAC CAB double y 1.355 0.014 1.355 0.014   Mogul_mean_16_hits     Mogul_sd   Mogul_mean_16_hits Mogul_sd
ECW OAL CAM single n 1.441 0.015 1.441 0.015  Mogul_mean_533_hits     Mogul_sd  Mogul_mean_533_hits Mogul_sd
ECW OAL CAJ single n 1.335 0.014 1.335 0.014 Mogul_mean_3897_hits     Mogul_sd Mogul_mean_3897_hits Mogul_sd
ECW CAM CAN single n 1.519 0.015 1.519 0.015  Mogul_mean_120_hits     Mogul_sd  Mogul_mean_120_hits Mogul_sd
ECW CAN OAO double n 1.221 0.013 1.221 0.013 Mogul_mean_4437_hits     Mogul_sd Mogul_mean_4437_hits Mogul_sd
ECW CAE CAJ single n 1.482 0.019 1.482 0.019  Mogul_mean_205_hits     Mogul_sd  Mogul_mean_205_hits Mogul_sd
ECW CAE OAA single y 1.380 0.014 1.380 0.014  Mogul_mean_456_hits     Mogul_sd  Mogul_mean_456_hits Mogul_sd
ECW CAB OAA single y 1.359 0.021 1.359 0.021   Mogul_mean_54_hits     Mogul_sd   Mogul_mean_54_hits Mogul_sd
ECW CAB NAF single n 1.424 0.025 1.424 0.025  Mogul_mean_157_hits     Mogul_sd  Mogul_mean_157_hits Mogul_sd
ECW OAG NAF double n 1.227 0.016 1.227 0.016 Mogul_mean_5263_hits     Mogul_sd Mogul_mean_5263_hits Mogul_sd
ECW CAJ OAK double n 1.206 0.012 1.206 0.012 Mogul_mean_3615_hits     Mogul_sd Mogul_mean_3615_hits Mogul_sd
ECW NAF OAH single n 1.227 0.016 1.227 0.016 Mogul_mean_5263_hits     Mogul_sd Mogul_mean_5263_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_136_hits Mogul_sd
ECW  BR CAC CAD 124.3 2.9      Mogul_mean_106_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_48_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_34_hits Mogul_sd
ECW CAJ CAE OAA 117.6 2.0       Mogul_mean_15_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_3893_hits Mogul_sd
ECW CAE CAJ OAK 123.7 1.5      Mogul_mean_205_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_120_hits Mogul_sd
ECW CAR CAQ NAP 114.5 1.1      Mogul_mean_227_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 118.3 0.9     Mogul_mean_2681_hits Mogul_sd
ECW CAW CAR CAQ 120.7 1.4     Mogul_mean_2796_hits Mogul_sd
ECW CAS CAR CAQ 120.7 1.4     Mogul_mean_2796_hits Mogul_sd
ECW CAT CAS CAR 120.7 0.7     Mogul_mean_3359_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 120.3 0.7     Mogul_mean_3931_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_3017_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 120.3 0.7     Mogul_mean_3931_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 120.7 0.7     Mogul_mean_3359_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 109.5 1.5      Mogul_mean_246_hits Mogul_sd
ECW CAY CAX CAZ 109.5 1.6     Mogul_mean_2157_hits Mogul_sd
ECW CAY CAX CBA 109.5 1.6     Mogul_mean_2157_hits Mogul_sd
ECW NAP CAX CAZ 109.5 1.5      Mogul_mean_246_hits Mogul_sd
ECW NAP CAX CBA 109.5 1.5      Mogul_mean_246_hits Mogul_sd
ECW CAZ CAX CBA 109.5 1.6     Mogul_mean_2157_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_3545_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 105.5 1.2       Mogul_mean_16_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_0.7_20_hits
ECW   ring5A CAC 0.005                                               Mogul+_ring_tors_rmsd_0.7_20_hits
ECW   ring5A CAD 0.005                                               Mogul+_ring_tors_rmsd_0.7_20_hits
ECW   ring5A CAE 0.005                                               Mogul+_ring_tors_rmsd_0.7_20_hits
ECW   ring5A OAA 0.005                                               Mogul+_ring_tors_rmsd_0.7_20_hits
ECW   ring6A CAS 0.005                                              Mogul+_ring_tors_rmsd_1.0_246_hits
ECW   ring6A CAR 0.005                                              Mogul+_ring_tors_rmsd_1.0_246_hits
ECW   ring6A CAW 0.005                                              Mogul+_ring_tors_rmsd_1.0_246_hits
ECW   ring6A CAV 0.005                                              Mogul+_ring_tors_rmsd_1.0_246_hits
ECW   ring6A CAU 0.005                                              Mogul+_ring_tors_rmsd_1.0_246_hits
ECW   ring6A CAT 0.005                                              Mogul+_ring_tors_rmsd_1.0_246_hits
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_torsion6.6_degs_57_hits_trans_61.4%_within_10degs
ECW   cis-22 CAE 0.036  Mogul_plane_rms_out_of_plane_torsion6.6_degs_57_hits_trans_61.4%_within_10degs
ECW   cis-22 CAJ 0.036  Mogul_plane_rms_out_of_plane_torsion6.6_degs_57_hits_trans_61.4%_within_10degs
ECW   cis-22 OAL 0.036  Mogul_plane_rms_out_of_plane_torsion6.6_degs_57_hits_trans_61.4%_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        free-18 CAQ NAP CAN CAM   0.0 1000000.0 10                                                            unrestrained_default
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_torsion6.6_degs_57_hits_trans_61.4%_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)" 2022.03.2                                                                CC(C)(C)N(Cc1ccccc1)C(=O)COC(=O)c1cc(Br)c([N+](=O)[O-])o1
ECW SMILES_CANONICAL "RDKit (grade2)" 2022.03.2                                                                CC(C)(C)N(Cc1ccccc1)C(=O)COC(=O)c1cc(Br)c([N+](=O)[O-])o1
ECW            InChI "RDKit (grade2)" 2022.03.2 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)" 2022.03.2                                                                                              ZLXQPKWHPMMLFG-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            
ECW "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "[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.arguments                                          "-P ECW"
_gphl_chem_comp_info.run_date                                           2023-12-01
_gphl_chem_comp_info.grade2_version                                     1.5.0
_gphl_chem_comp_info.grade2_date                                        2023-09-28
_gphl_chem_comp_info.rdkit_version                                      2022.03.2
_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/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                                      2023.3.0
_gphl_chem_comp_info.mogul_data_libraries                               "as544be_ASER, Jun23_ASER"
_gphl_chem_comp_info.csd_version                                        544
_gphl_chem_comp_info.csd_python_api                                     3.0.17
_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                            1021
_gphl_chem_comp_info.geometry_optimize_initial_function                 542.492
_gphl_chem_comp_info.geometry_optimize_final_function                   87.9373
_gphl_chem_comp_info.geometry_optimize_initial_rms_gradient             319.940
_gphl_chem_comp_info.geometry_optimize_final_rms_gradient               0.0484117
_gphl_chem_comp_info.geometry_optimize_initial_rms_bond_deviation       0.0207966
_gphl_chem_comp_info.geometry_optimize_final_rms_bond_deviation         0.00382136
_gphl_chem_comp_info.elapsed_seconds                                    136

#
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
#
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        
ECW CAB  C 13.717 -1.429  1
ECW CAC  C 14.467 -0.130  2
ECW CAD  C 13.463  0.985  3
ECW CAE  C 12.093  0.375  4
ECW CAJ  C 10.794  1.125  5
ECW CAM  C  8.196  1.125  6
ECW CAN  C  6.897  0.375  7
ECW CAQ  C  4.299  0.375  8
ECW CAR  C  4.299 -1.125  9
ECW CAS  C  3.000 -1.875 10
ECW CAT  C  3.000 -3.375 11
ECW CAU  C  4.299 -4.125 12
ECW CAV  C  5.598 -3.375 13
ECW CAW  C  5.598 -1.875 14
ECW CAX  C  5.598  2.625 15
ECW CAY  C  5.598  4.125 16
ECW CAZ  C  7.098  2.625 17
ECW CBA  C  4.098  2.625 18
ECW NAF  N 14.327 -2.799 19
ECW NAP  N  5.598  1.125 20
ECW OAA  O 12.250 -1.117 21
ECW OAG  O 15.819 -2.956 22
ECW OAH  O 13.446 -4.013 23
ECW OAK  O 10.794  2.625 24
ECW OAL  O  9.495  0.375 25
ECW OAO  O  6.897 -1.125 26
ECW  BR Br 15.959  0.027 27
#