# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 12 00:28:34 2020
#   Inital geometry file: a 126 line input string
#   Ligand name: 4-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-7,8-bis(oxidanyl)chromen-2-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(cc1)N2CCN(CC2)CC3=CC(=O)Oc4c(O)c(O)ccc34
#
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.initial_date
_chem_comp.modified_date
_chem_comp.source
 6XZ  6XZ  4-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-7,8-bis(oxidanyl)chromen-2-one  ligand  50  28  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_6XZ
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.charge
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 6XZ  CAA  C  CH3   0  -0.433  -8.9417   0.6845   1.3619
 6XZ  OAQ  O  O2    0  -0.478  -8.2070  -0.4963   1.1194
 6XZ  CAS  C  CR6   0   0.354  -6.9133  -0.3785   0.7427
 6XZ  CAF  C  CR16  0  -0.369  -6.2306   0.8295   0.6202
 6XZ  CAH  C  CR16  0  -0.307  -4.9043   0.8439   0.2143
 6XZ  CAE  C  CR16  0  -0.333  -6.2318  -1.5575   0.4578
 6XZ  CAG  C  CR16  0  -0.335  -4.9012  -1.5355   0.0701
 6XZ  CAU  C  CR6   0   0.331  -4.2035  -0.3311  -0.0671
 6XZ  NBB  N  NT    0  -0.514  -2.8691  -0.2650  -0.4980
 6XZ  CAO  C  CH2   0  -0.316  -2.2726  -1.4863  -0.9970
 6XZ  CAM  C  CH2   0  -0.282  -0.9676  -1.1856  -1.7101
 6XZ  CAN  C  CH2   0  -0.304  -1.9517   0.4632   0.3665
 6XZ  CAL  C  CH2   0  -0.299  -0.6486   0.7410  -0.3535
 6XZ  NBA  N  NT    0  -0.430  -0.0533  -0.4959  -0.8229
 6XZ  CAP  C  CH2   0  -0.324   1.2503  -0.2932  -1.4014
 6XZ  CAV  C  CR6   0   0.245   2.3468  -0.1999  -0.3764
 6XZ  CAK  C  CR16  0  -0.570   2.1403  -0.5581   0.9092
 6XZ  CAX  C  CR6   0   0.568   3.1801  -0.4892   1.9048
 6XZ  OAB  O  O     0  -0.437   3.0761  -0.7849   3.0696
 6XZ  OAR  O  O     0  -0.483   4.3966  -0.0428   1.4868
 6XZ  CAZ  C  CR66  0   0.301   4.6464   0.3058   0.2028
 6XZ  CAY  C  CR66  0  -0.027   3.6578   0.2491  -0.7813
 6XZ  CAJ  C  CR16  0  -0.362   4.0101   0.6207  -2.0826
 6XZ  CAI  C  CR16  0  -0.342   5.2929   1.0311  -2.3750
 6XZ  CAT  C  CR6   0   0.304   6.2661   1.0869  -1.3775
 6XZ  OAC  O  OH1   0  -0.621   7.5016   1.4928  -1.7044
 6XZ  CAW  C  CR6   0   0.184   5.9437   0.7197  -0.0706
 6XZ  OAD  O  OH1   0  -0.632   6.9231   0.7890   0.8537
 6XZ  H1   H  HCH3  0   0.257  -9.9498   0.3752   1.6277
 6XZ  H2   H  HCH3  0   0.224  -8.5257   1.2662   2.1894
 6XZ  H3   H  HCH3  0   0.224  -8.9943   1.3239   0.4761
 6XZ  H4   H  HCR6  0   0.274  -6.7141   1.7760   0.8216
 6XZ  H5   H  HCR6  0   0.260  -4.4173   1.8041   0.0992
 6XZ  H6   H  HCR6  0   0.258  -6.7448  -2.5070   0.5530
 6XZ  H7   H  HCR6  0   0.267  -4.4178  -2.4831  -0.1238
 6XZ  H8   H  HCH2  0   0.209  -2.0830  -2.2161  -0.1940
 6XZ  H9   H  HCH2  0   0.251  -2.9514  -1.9561  -1.7106
 6XZ  H10  H  HCH2  0   0.247  -0.5181  -2.1296  -2.0250
 6XZ  H11  H  HCH2  0   0.200  -1.1815  -0.6039  -2.6218
 6XZ  H12  H  HCH2  0   0.253  -2.3903   1.4149   0.6615
 6XZ  H13  H  HCH2  0   0.213  -1.7444  -0.0999   1.2897
 6XZ  H14  H  HCH2  0   0.210  -0.8313   1.4407  -1.1865
 6XZ  H15  H  HCH2  0   0.249   0.0329   1.2391   0.3389
 6XZ  H17  H  HCH2  0   0.284   1.4882  -1.1398  -2.0540
 6XZ  H18  H  HCH2  0   0.238   1.2802   0.5970  -2.0487
 6XZ  H19  H  HCR6  0   0.281   1.1729  -0.9122   1.2362
 6XZ  H20  H  HCR6  0   0.269   3.2789   0.5881  -2.8773
 6XZ  H21  H  HCR6  0   0.278   5.5611   1.3150  -3.3841
 6XZ  H22  H  HOH1  0   0.480   8.0808   1.5009  -0.9325
 6XZ  H23  H  HOH1  0   0.486   6.6157   0.5065   1.7231

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.value_dist
_chem_comp_bond.value_dist_esd
_chem_comp_bond.value_dist_neutron
 6XZ  OAQ  CAA  single    1.412  0.020  1.412
 6XZ  OAQ  CAS  single    1.353  0.020  1.353
 6XZ  CAF  CAS  aromatic  1.393  0.020  1.393
 6XZ  CAF  CAH  aromatic  1.387  0.020  1.387
 6XZ  CAS  CAE  aromatic  1.391  0.020  1.391
 6XZ  CAH  CAU  aromatic  1.397  0.020  1.397
 6XZ  CAE  CAG  aromatic  1.386  0.020  1.386
 6XZ  CAU  CAG  aromatic  1.399  0.020  1.399
 6XZ  CAU  NBB  single    1.404  0.020  1.404
 6XZ  NBB  CAO  single    1.448  0.020  1.448
 6XZ  NBB  CAN  single    1.456  0.020  1.456
 6XZ  CAO  CAM  single    1.517  0.020  1.517
 6XZ  CAN  CAL  single    1.514  0.020  1.514
 6XZ  CAM  NBA  single    1.449  0.020  1.449
 6XZ  CAL  NBA  single    1.451  0.020  1.451
 6XZ  NBA  CAP  single    1.440  0.020  1.440
 6XZ  CAP  CAV  single    1.504  0.020  1.504
 6XZ  CAK  CAV  double    1.350  0.020  1.350
 6XZ  CAK  CAX  single    1.441  0.020  1.441
 6XZ  CAV  CAY  single    1.444  0.020  1.444
 6XZ  OAB  CAX  double    1.206  0.020  1.206
 6XZ  CAX  OAR  single    1.362  0.020  1.362
 6XZ  CAY  CAJ  aromatic  1.398  0.020  1.398
 6XZ  CAY  CAZ  aromatic  1.396  0.020  1.396
 6XZ  CAJ  CAI  aromatic  1.378  0.020  1.378
 6XZ  OAR  CAZ  single    1.354  0.020  1.354
 6XZ  CAZ  CAW  aromatic  1.389  0.020  1.389
 6XZ  CAI  CAT  aromatic  1.395  0.020  1.395
 6XZ  CAW  CAT  aromatic  1.395  0.020  1.395
 6XZ  CAW  OAD  single    1.348  0.020  1.348
 6XZ  CAT  OAC  single    1.341  0.020  1.341
 6XZ  CAA  H1   single    0.970  0.020  1.090
 6XZ  CAA  H2   single    0.970  0.020  1.090
 6XZ  CAA  H3   single    0.970  0.020  1.090
 6XZ  CAF  H4   single    0.930  0.020  1.080
 6XZ  CAH  H5   single    0.930  0.020  1.080
 6XZ  CAE  H6   single    0.930  0.020  1.080
 6XZ  CAG  H7   single    0.930  0.020  1.080
 6XZ  CAO  H8   single    0.970  0.020  1.090
 6XZ  CAO  H9   single    0.970  0.020  1.090
 6XZ  CAM  H10  single    0.970  0.020  1.090
 6XZ  CAM  H11  single    0.970  0.020  1.090
 6XZ  CAN  H12  single    0.970  0.020  1.090
 6XZ  CAN  H13  single    0.970  0.020  1.090
 6XZ  CAL  H14  single    0.970  0.020  1.090
 6XZ  CAL  H15  single    0.970  0.020  1.090
 6XZ  CAP  H17  single    0.970  0.020  1.090
 6XZ  CAP  H18  single    0.970  0.020  1.090
 6XZ  CAK  H19  single    0.930  0.020  1.080
 6XZ  CAJ  H20  single    0.930  0.020  1.080
 6XZ  CAI  H21  single    0.930  0.020  1.080
 6XZ  OAC  H22  single    0.850  0.020  0.980
 6XZ  OAD  H23  single    0.850  0.020  0.980

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
 6XZ  H3   CAA  H2   108.66  3.000
 6XZ  H3   CAA  H1   108.65  3.000
 6XZ  H2   CAA  H1   108.60  3.000
 6XZ  H3   CAA  OAQ  112.02  3.000
 6XZ  H2   CAA  OAQ  112.14  3.000
 6XZ  H1   CAA  OAQ  106.65  3.000
 6XZ  CAS  OAQ  CAA  118.22  3.000
 6XZ  CAE  CAS  CAF  118.48  3.000
 6XZ  CAE  CAS  OAQ  116.85  3.000
 6XZ  CAF  CAS  OAQ  124.66  3.000
 6XZ  H4   CAF  CAH  118.22  3.000
 6XZ  H4   CAF  CAS  121.56  3.000
 6XZ  CAH  CAF  CAS  120.22  3.000
 6XZ  H5   CAH  CAU  119.93  3.000
 6XZ  H5   CAH  CAF  118.06  3.000
 6XZ  CAU  CAH  CAF  122.01  3.000
 6XZ  H6   CAE  CAG  119.54  3.000
 6XZ  H6   CAE  CAS  119.53  3.000
 6XZ  CAG  CAE  CAS  120.93  3.000
 6XZ  H7   CAG  CAU  120.93  3.000
 6XZ  H7   CAG  CAE  117.74  3.000
 6XZ  CAU  CAG  CAE  121.33  3.000
 6XZ  NBB  CAU  CAG  123.02  3.000
 6XZ  NBB  CAU  CAH  119.94  3.000
 6XZ  CAG  CAU  CAH  117.02  3.000
 6XZ  CAN  NBB  CAO  111.53  3.000
 6XZ  CAN  NBB  CAU  116.13  3.000
 6XZ  CAO  NBB  CAU  117.23  3.000
 6XZ  H9   CAO  H8   107.37  3.000
 6XZ  H9   CAO  CAM  108.24  3.000
 6XZ  H8   CAO  CAM  109.02  3.000
 6XZ  H9   CAO  NBB  109.41  3.000
 6XZ  H8   CAO  NBB  112.24  3.000
 6XZ  CAM  CAO  NBB  110.44  3.000
 6XZ  H11  CAM  H10  107.31  3.000
 6XZ  H11  CAM  NBA  112.19  3.000
 6XZ  H10  CAM  NBA  109.17  3.000
 6XZ  H11  CAM  CAO  109.05  3.000
 6XZ  H10  CAM  CAO  108.56  3.000
 6XZ  NBA  CAM  CAO  110.44  3.000
 6XZ  H13  CAN  H12  107.20  3.000
 6XZ  H13  CAN  CAL  109.30  3.000
 6XZ  H12  CAN  CAL  108.37  3.000
 6XZ  H13  CAN  NBB  111.15  3.000
 6XZ  H12  CAN  NBB  110.14  3.000
 6XZ  CAL  CAN  NBB  110.59  3.000
 6XZ  H15  CAL  H14  107.03  3.000
 6XZ  H15  CAL  NBA  109.76  3.000
 6XZ  H14  CAL  NBA  111.37  3.000
 6XZ  H15  CAL  CAN  108.62  3.000
 6XZ  H14  CAL  CAN  109.44  3.000
 6XZ  NBA  CAL  CAN  110.52  3.000
 6XZ  CAP  NBA  CAL  112.42  3.000
 6XZ  CAP  NBA  CAM  113.09  3.000
 6XZ  CAL  NBA  CAM  110.19  3.000
 6XZ  H18  CAP  H17  105.59  3.000
 6XZ  H18  CAP  CAV  109.31  3.000
 6XZ  H17  CAP  CAV  107.20  3.000
 6XZ  H18  CAP  NBA  111.99  3.000
 6XZ  H17  CAP  NBA  109.10  3.000
 6XZ  CAV  CAP  NBA  113.26  3.000
 6XZ  CAY  CAV  CAK  119.23  3.000
 6XZ  CAY  CAV  CAP  119.36  3.000
 6XZ  CAK  CAV  CAP  121.39  3.000
 6XZ  H19  CAK  CAX  116.90  3.000
 6XZ  H19  CAK  CAV  120.78  3.000
 6XZ  CAX  CAK  CAV  122.32  3.000
 6XZ  OAR  CAX  OAB  116.99  3.000
 6XZ  OAR  CAX  CAK  116.63  3.000
 6XZ  OAB  CAX  CAK  126.38  3.000
 6XZ  CAZ  OAR  CAX  122.71  3.000
 6XZ  CAW  CAZ  CAY  122.33  3.000
 6XZ  CAW  CAZ  OAR  115.83  3.000
 6XZ  CAY  CAZ  OAR  121.84  3.000
 6XZ  CAJ  CAY  CAZ  117.83  3.000
 6XZ  CAZ  CAY  CAV  117.25  3.000
 6XZ  CAJ  CAY  CAV  124.92  3.000
 6XZ  H20  CAJ  CAI  118.87  3.000
 6XZ  H20  CAJ  CAY  120.40  3.000
 6XZ  CAI  CAJ  CAY  120.73  3.000
 6XZ  H21  CAI  CAT  118.92  3.000
 6XZ  H21  CAI  CAJ  120.44  3.000
 6XZ  CAT  CAI  CAJ  120.64  3.000
 6XZ  CAW  CAT  OAC  121.40  3.000
 6XZ  OAC  CAT  CAI  118.72  3.000
 6XZ  CAW  CAT  CAI  119.88  3.000
 6XZ  H22  OAC  CAT  111.13  3.000
 6XZ  OAD  CAW  CAT  117.43  3.000
 6XZ  OAD  CAW  CAZ  123.97  3.000
 6XZ  CAT  CAW  CAZ  118.60  3.000
 6XZ  H23  OAD  CAW  111.80  3.000

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
 6XZ  CONST_01  CAU  CAH  CAF  CAS     0.00   0.0  0
 6XZ  CONST_02  CAU  CAG  CAE  CAS     0.00   0.0  0
 6XZ  CONST_03  CAG  CAE  CAS  CAF     0.00   0.0  0
 6XZ  CONST_04  CAG  CAU  CAH  CAF     0.00   0.0  0
 6XZ  CONST_05  CAE  CAS  CAF  CAH     0.00   0.0  0
 6XZ  CONST_06  CAE  CAG  CAU  CAH     0.00   0.0  0
 6XZ  CONST_07  CAI  CAJ  CAY  CAZ     0.00   0.0  0
 6XZ  CONST_08  CAI  CAT  CAW  CAZ     0.00   0.0  0
 6XZ  CONST_09  CAT  CAI  CAJ  CAY     0.00   0.0  0
 6XZ  CONST_10  CAT  CAW  CAZ  CAY     0.00   0.0  0
 6XZ  CONST_11  CAW  CAZ  CAY  CAJ     0.00   0.0  0
 6XZ  CONST_12  CAW  CAT  CAI  CAJ     0.00   0.0  0
 6XZ  CONST_13  NBB  CAU  CAH  CAF   180.00   0.0  0
 6XZ  CONST_14  NBB  CAU  CAG  CAE   180.00   0.0  0
 6XZ  CONST_15  CAH  CAF  CAS  OAQ   180.00   0.0  0
 6XZ  CONST_16  CAG  CAE  CAS  OAQ   180.00   0.0  0
 6XZ  CONST_17  OAD  CAW  CAZ  OAR     0.00   0.0  0
 6XZ  CONST_18  OAC  CAT  CAW  CAZ   180.00   0.0  0
 6XZ  CONST_19  OAD  CAW  CAZ  CAY   180.00   0.0  0
 6XZ  CONST_20  OAC  CAT  CAI  CAJ   180.00   0.0  0
 6XZ  CONST_21  OAD  CAW  CAT  CAI   180.00   0.0  0
 6XZ  CONST_22  H5   CAH  CAF  CAS   180.00   0.0  0
 6XZ  CONST_23  H7   CAG  CAE  CAS   180.00   0.0  0
 6XZ  CONST_24  H6   CAE  CAS  CAF   180.00   0.0  0
 6XZ  CONST_25  H4   CAF  CAS  CAE   180.00   0.0  0
 6XZ  CONST_26  H20  CAJ  CAY  CAV     0.00   0.0  0
 6XZ  CONST_27  H21  CAI  CAJ  CAY   180.00   0.0  0
 6XZ  Var_01    CAO  NBB  CAU  CAH  -169.39  30.0  2
 6XZ  Var_02    CAM  CAO  NBB  CAU   166.87  30.0  1
 6XZ  Var_03    CAL  CAN  NBB  CAU  -166.60  30.0  1
 6XZ  Var_04    NBA  CAM  CAO  NBB    57.28  30.0  1
 6XZ  Var_05    NBA  CAL  CAN  NBB   -56.55  30.0  1
 6XZ  Var_06    CAL  NBA  CAM  CAO   -58.72  30.0  1
 6XZ  Var_07    CAN  CAL  NBA  CAM    58.43  30.0  1
 6XZ  Var_08    OAR  CAX  CAK  CAV    -0.08  30.0  1
 6XZ  Var_09    CAJ  CAY  CAV  CAK   178.61  30.0  1
 6XZ  Var_10    CAY  CAV  CAK  CAX     1.00  30.0  1
 6XZ  Var_11    CAY  CAZ  OAR  CAX     1.00  30.0  1
 6XZ  Var_12    CAV  CAP  NBA  CAM  -152.88  30.0  3
 6XZ  Var_13    CAK  CAV  CAP  NBA    13.17  30.0  3
 6XZ  Var_14    CAF  CAS  OAQ  CAA     2.40  30.0  2
 6XZ  Var_15    H1   CAA  OAQ  CAS   178.80  30.0  3

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
 6XZ  plan-1  OAQ  0.020
 6XZ  plan-1  CAS  0.020
 6XZ  plan-1  CAF  0.020
 6XZ  plan-1  CAH  0.020
 6XZ  plan-1  CAE  0.020
 6XZ  plan-1  CAG  0.020
 6XZ  plan-1  CAU  0.020
 6XZ  plan-1  NBB  0.020
 6XZ  plan-1  H4   0.020
 6XZ  plan-1  H5   0.020
 6XZ  plan-1  H6   0.020
 6XZ  plan-1  H7   0.020
 6XZ  plan-2  CAV  0.020
 6XZ  plan-2  OAR  0.020
 6XZ  plan-2  CAZ  0.020
 6XZ  plan-2  CAY  0.020
 6XZ  plan-2  CAJ  0.020
 6XZ  plan-2  CAI  0.020
 6XZ  plan-2  CAT  0.020
 6XZ  plan-2  OAC  0.020
 6XZ  plan-2  CAW  0.020
 6XZ  plan-2  OAD  0.020
 6XZ  plan-2  H20  0.020
 6XZ  plan-2  H21  0.020
 6XZ  plan-3  CAK  0.020
 6XZ  plan-3  CAX  0.020
 6XZ  plan-3  OAB  0.020
 6XZ  plan-3  OAR  0.020

