# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Mar 21 06:35:51 2020
#   Inital geometry file: a 90 line input string
#   Ligand name: 7-hydroxy-2-(4-methoxyphenyl)-4H-chromen-4-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(cc1)C2=CC(=O)c3ccc(O)cc3O2
#
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
 15W  15W  7-hydroxy-2-(4-methoxyphenyl)-4H-chromen-4-one  ligand  32  20  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_15W
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
 15W  CAS  C  CH3   0  -0.441  -6.1042   1.7415   0.0305
 15W  OAR  O  O2    0  -0.461  -5.6058   0.4152   0.0196
 15W  CAP  C  CR6   0   0.389  -4.2814   0.2256   0.0184
 15W  CAO  C  CR16  0  -0.366  -3.3360   1.2490   0.0268
 15W  CAN  C  CR16  0  -0.258  -1.9842   0.9423   0.0259
 15W  CAL  C  CR16  0  -0.319  -3.8448  -1.1040   0.0085
 15W  CAM  C  CR16  0  -0.304  -2.5001  -1.3952   0.0075
 15W  CAK  C  CR6   0  -0.009  -1.5360  -0.3784   0.0157
 15W  CAI  C  CR6   0   0.432  -0.1070  -0.6951   0.0131
 15W  OAJ  O  O     0  -0.476   0.6596   0.4050   0.0689
 15W  CAF  C  CR66  0   0.394   2.0066   0.3189   0.0705
 15W  CAA  C  CR16  0  -0.477   2.7000   1.5212   0.1235
 15W  CAB  C  CR6   0   0.379   4.0858   1.4896   0.1313
 15W  OAT  O  OH1   0  -0.616   4.8311   2.5988   0.1841
 15W  CAC  C  CR16  0  -0.329   4.7666   0.2612   0.0831
 15W  CAD  C  CR16  0  -0.282   4.0544  -0.9106   0.0302
 15W  CAE  C  CR66  0  -0.159   2.6541  -0.9115   0.0225
 15W  CAG  C  CR6   0   0.473   1.8677  -2.1423  -0.0344
 15W  OAQ  O  O     0  -0.456   2.3819  -3.2556  -0.0761
 15W  CAH  C  CR16  0  -0.547   0.4381  -1.9327  -0.0389
 15W  H1   H  HCH3  0   0.234  -5.7905   2.2979  -0.8557
 15W  H2   H  HCH3  0   0.265  -7.1881   1.6630   0.0329
 15W  H3   H  HCH3  0   0.234  -5.7861   2.2849   0.9231
 15W  H4   H  HCR6  0   0.287  -3.6287   2.2897   0.0342
 15W  H5   H  HCR6  0   0.269  -1.2834   1.7649   0.0317
 15W  H6   H  HCR6  0   0.274  -4.5738  -1.9039   0.0026
 15W  H7   H  HCR6  0   0.265  -2.2067  -2.4358   0.0023
 15W  H8   H  HCR6  0   0.297   2.1559   2.4578   0.1613
 15W  H9   H  HOH1  0   0.483   4.2773   3.3882   0.2081
 15W  H10  H  HCR6  0   0.277   5.8486   0.2501   0.0880
 15W  H11  H  HCR6  0   0.271   4.5792  -1.8557  -0.0087
 15W  H12  H  HCR6  0   0.277  -0.2017  -2.8021  -0.0865

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
 15W  CAS  OAR  single    1.417  0.020  1.417
 15W  OAR  CAP  single    1.338  0.020  1.338
 15W  CAP  CAL  aromatic  1.399  0.020  1.399
 15W  CAP  CAO  aromatic  1.393  0.020  1.393
 15W  CAL  CAM  aromatic  1.376  0.020  1.376
 15W  CAO  CAN  aromatic  1.386  0.020  1.386
 15W  CAM  CAK  aromatic  1.401  0.020  1.401
 15W  CAN  CAK  aromatic  1.395  0.020  1.395
 15W  CAK  CAI  single    1.464  0.020  1.464
 15W  CAI  OAJ  single    1.342  0.020  1.342
 15W  CAI  CAH  double    1.353  0.020  1.353
 15W  OAJ  CAF  single    1.350  0.020  1.350
 15W  CAH  CAG  single    1.445  0.020  1.445
 15W  CAF  CAA  aromatic  1.389  0.020  1.389
 15W  CAF  CAE  aromatic  1.391  0.020  1.391
 15W  CAA  CAB  aromatic  1.386  0.020  1.386
 15W  CAG  CAE  single    1.462  0.020  1.462
 15W  CAG  OAQ  double    1.227  0.020  1.227
 15W  CAE  CAD  aromatic  1.400  0.020  1.400
 15W  CAB  OAT  single    1.337  0.020  1.337
 15W  CAB  CAC  aromatic  1.405  0.020  1.405
 15W  CAD  CAC  aromatic  1.372  0.020  1.372
 15W  CAS  H1   single    0.970  0.020  1.090
 15W  CAS  H2   single    0.970  0.020  1.090
 15W  CAS  H3   single    0.970  0.020  1.090
 15W  CAO  H4   single    0.930  0.020  1.080
 15W  CAN  H5   single    0.930  0.020  1.080
 15W  CAL  H6   single    0.930  0.020  1.080
 15W  CAM  H7   single    0.930  0.020  1.080
 15W  CAA  H8   single    0.930  0.020  1.080
 15W  OAT  H9   single    0.850  0.020  0.980
 15W  CAC  H10  single    0.930  0.020  1.080
 15W  CAD  H11  single    0.930  0.020  1.080
 15W  CAH  H12  single    0.930  0.020  1.080

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
 15W  H3   CAS  H2   108.94  3.000
 15W  H3   CAS  H1   109.02  3.000
 15W  H2   CAS  H1   108.97  3.000
 15W  H3   CAS  OAR  111.68  3.000
 15W  H2   CAS  OAR  106.46  3.000
 15W  H1   CAS  OAR  111.69  3.000
 15W  CAP  OAR  CAS  118.74  3.000
 15W  CAL  CAP  CAO  119.09  3.000
 15W  CAO  CAP  OAR  124.58  3.000
 15W  CAL  CAP  OAR  116.33  3.000
 15W  H4   CAO  CAN  118.49  3.000
 15W  H4   CAO  CAP  121.56  3.000
 15W  CAN  CAO  CAP  119.95  3.000
 15W  H5   CAN  CAK  120.83  3.000
 15W  H5   CAN  CAO  117.65  3.000
 15W  CAK  CAN  CAO  121.52  3.000
 15W  H6   CAL  CAM  120.13  3.000
 15W  H6   CAL  CAP  119.48  3.000
 15W  CAM  CAL  CAP  120.40  3.000
 15W  H7   CAM  CAK  120.78  3.000
 15W  H7   CAM  CAL  117.96  3.000
 15W  CAK  CAM  CAL  121.26  3.000
 15W  CAI  CAK  CAM  120.98  3.000
 15W  CAI  CAK  CAN  121.24  3.000
 15W  CAM  CAK  CAN  117.78  3.000
 15W  CAH  CAI  OAJ  121.41  3.000
 15W  CAH  CAI  CAK  126.24  3.000
 15W  OAJ  CAI  CAK  112.35  3.000
 15W  CAF  OAJ  CAI  121.19  3.000
 15W  CAE  CAF  CAA  122.31  3.000
 15W  CAE  CAF  OAJ  121.39  3.000
 15W  CAA  CAF  OAJ  116.30  3.000
 15W  H8   CAA  CAB  121.42  3.000
 15W  H8   CAA  CAF  119.92  3.000
 15W  CAB  CAA  CAF  118.66  3.000
 15W  CAC  CAB  OAT  117.15  3.000
 15W  CAC  CAB  CAA  120.27  3.000
 15W  OAT  CAB  CAA  122.58  3.000
 15W  H9   OAT  CAB  111.08  3.000
 15W  H10  CAC  CAD  120.69  3.000
 15W  H10  CAC  CAB  119.56  3.000
 15W  CAD  CAC  CAB  119.75  3.000
 15W  H11  CAD  CAE  118.97  3.000
 15W  H11  CAD  CAC  119.71  3.000
 15W  CAE  CAD  CAC  121.32  3.000
 15W  CAG  CAE  CAD  122.60  3.000
 15W  CAD  CAE  CAF  117.69  3.000
 15W  CAG  CAE  CAF  119.72  3.000
 15W  CAH  CAG  OAQ  123.10  3.000
 15W  OAQ  CAG  CAE  122.68  3.000
 15W  CAH  CAG  CAE  114.22  3.000
 15W  H12  CAH  CAG  117.99  3.000
 15W  H12  CAH  CAI  119.94  3.000
 15W  CAG  CAH  CAI  122.08  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
 15W  CONST_01  CAK  CAM  CAL  CAP     0.00   0.0  0
 15W  CONST_02  CAK  CAN  CAO  CAP     0.00   0.0  0
 15W  CONST_03  CAM  CAL  CAP  CAO     0.00   0.0  0
 15W  CONST_04  CAM  CAK  CAN  CAO     0.00   0.0  0
 15W  CONST_05  CAL  CAP  CAO  CAN     0.00   0.0  0
 15W  CONST_06  CAL  CAM  CAK  CAN     0.00   0.0  0
 15W  CONST_07  CAC  CAB  CAA  CAF     0.00   0.0  0
 15W  CONST_08  CAC  CAD  CAE  CAF     0.00   0.0  0
 15W  CONST_09  CAD  CAE  CAF  CAA     0.00   0.0  0
 15W  CONST_10  CAD  CAC  CAB  CAA     0.00   0.0  0
 15W  CONST_11  CAE  CAF  CAA  CAB     0.00   0.0  0
 15W  CONST_12  CAE  CAD  CAC  CAB     0.00   0.0  0
 15W  CONST_13  CAI  CAK  CAN  CAO   180.00   0.0  0
 15W  CONST_14  CAI  CAK  CAM  CAL   180.00   0.0  0
 15W  CONST_15  CAM  CAL  CAP  OAR   180.00   0.0  0
 15W  CONST_16  CAN  CAO  CAP  OAR   180.00   0.0  0
 15W  CONST_17  OAT  CAB  CAA  CAF   180.00   0.0  0
 15W  CONST_18  CAD  CAC  CAB  OAT   180.00   0.0  0
 15W  CONST_19  H7   CAM  CAL  CAP   180.00   0.0  0
 15W  CONST_20  H5   CAN  CAO  CAP   180.00   0.0  0
 15W  CONST_21  H6   CAL  CAP  CAO   180.00   0.0  0
 15W  CONST_22  H4   CAO  CAP  CAL   180.00   0.0  0
 15W  CONST_23  H8   CAA  CAF  OAJ     0.00   0.0  0
 15W  CONST_24  H11  CAD  CAE  CAF   180.00   0.0  0
 15W  CONST_25  H10  CAC  CAB  CAA   180.00   0.0  0
 15W  Var_01    OAJ  CAI  CAK  CAN     2.19  30.0  2
 15W  Var_02    CAG  CAH  CAI  CAK  -179.90  30.0  1
 15W  Var_03    CAA  CAF  OAJ  CAI   179.67  30.0  1
 15W  Var_04    CAE  CAG  CAH  CAI    -0.35  30.0  1
 15W  Var_05    CAH  CAG  CAE  CAF     0.19  30.0  1
 15W  Var_06    CAL  CAP  OAR  CAS   179.95  30.0  2
 15W  Var_07    H1   CAS  OAR  CAP    61.35  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
 15W  plan-1  OAR  0.020
 15W  plan-1  CAP  0.020
 15W  plan-1  CAO  0.020
 15W  plan-1  CAN  0.020
 15W  plan-1  CAL  0.020
 15W  plan-1  CAM  0.020
 15W  plan-1  CAK  0.020
 15W  plan-1  CAI  0.020
 15W  plan-1  H4   0.020
 15W  plan-1  H5   0.020
 15W  plan-1  H6   0.020
 15W  plan-1  H7   0.020
 15W  plan-2  OAJ  0.020
 15W  plan-2  CAF  0.020
 15W  plan-2  CAA  0.020
 15W  plan-2  CAB  0.020
 15W  plan-2  OAT  0.020
 15W  plan-2  CAC  0.020
 15W  plan-2  CAD  0.020
 15W  plan-2  CAE  0.020
 15W  plan-2  CAG  0.020
 15W  plan-2  H8   0.020
 15W  plan-2  H10  0.020
 15W  plan-2  H11  0.020
 15W  plan-3  CAE  0.020
 15W  plan-3  CAG  0.020
 15W  plan-3  OAQ  0.020
 15W  plan-3  CAH  0.020

