# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar  8 14:00:49 2022
#   Inital geometry file: a 86 line input string
#   Ligand name: 2-(3,4-dihydroxyphenyl)-7-hydroxy-4H-chromen-4-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1ccc2C(=O)C=C(Oc2c1)c3ccc(O)c(O)c3
#
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
 15Z  15Z  2-(3,4-dihydroxyphenyl)-7-hydroxy-4H-chromen-4-one  ligand  30  20  .  2022-03-10  2022-03-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_15Z
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
 15Z  CAM  C  CR16  0  -0.407  -2.1284   0.8082  -0.3074
 15Z  CAL  C  CR6   0   0.288  -3.4846   1.0683  -0.3143
 15Z  OAT  O  OH1   0  -0.642  -4.0205   2.2821  -0.5628
 15Z  CAP  C  CR6   0   0.300  -4.4015   0.0378  -0.0539
 15Z  OAS  O  OH1   0  -0.620  -5.7254   0.2559  -0.0529
 15Z  CAO  C  CR16  0  -0.326  -3.9254  -1.2372   0.2141
 15Z  CAN  C  CR16  0  -0.320  -2.5658  -1.4972   0.2185
 15Z  CAK  C  CR6   0   0.013  -1.6503  -0.4820  -0.0487
 15Z  CAJ  C  CR6   0   0.412  -0.2140  -0.7606  -0.0624
 15Z  OAG  O  O     0  -0.471   0.5284   0.3486   0.0753
 15Z  CAF  C  CR66  0   0.395   1.8777   0.2854   0.0666
 15Z  CAA  C  CR16  0  -0.478   2.5513   1.4931   0.1957
 15Z  CAB  C  CR6   0   0.380   3.9375   1.4842   0.2030
 15Z  OAR  O  OH1   0  -0.616   4.6637   2.6002   0.3282
 15Z  CAC  C  CR16  0  -0.329   4.6388   0.2729   0.0778
 15Z  CAD  C  CR16  0  -0.281   3.9460  -0.9049  -0.0491
 15Z  CAE  C  CR66  0  -0.158   2.5456  -0.9291  -0.0568
 15Z  CAH  C  CR6   0   0.463   1.7824  -2.1684  -0.1969
 15Z  OAQ  O  O     0  -0.455   2.3168  -3.2671  -0.3083
 15Z  CAI  C  CR16  0  -0.536   0.3496  -1.9816  -0.2063
 15Z  H1   H  HCR6  0   0.281  -1.4438   1.6206  -0.5192
 15Z  H2   H  HOH1  0   0.485  -3.3355   2.9375  -0.7356
 15Z  H3   H  HOH1  0   0.478  -5.9225   1.1783  -0.2571
 15Z  H4   H  HCR6  0   0.276  -4.6312  -2.0294   0.4291
 15Z  H5   H  HCR6  0   0.263  -2.2301  -2.4973   0.4550
 15Z  H6   H  HCR6  0   0.297   1.9919   2.4164   0.2930
 15Z  H7   H  HOH1  0   0.483   4.0961   3.3759   0.4077
 15Z  H8   H  HCR6  0   0.277   5.7208   0.2798   0.0828
 15Z  H9   H  HCR6  0   0.271   4.4866  -1.8367  -0.1481
 15Z  H10  H  HCR6  0   0.276  -0.2824  -2.8469  -0.3467

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
 15Z  CAC  CAD  aromatic  1.372  0.020  1.372
 15Z  CAC  CAB  aromatic  1.405  0.020  1.405
 15Z  CAD  CAE  aromatic  1.401  0.020  1.401
 15Z  OAR  CAB  single    1.337  0.020  1.337
 15Z  CAB  CAA  aromatic  1.386  0.020  1.386
 15Z  OAQ  CAH  double    1.227  0.020  1.227
 15Z  CAE  CAH  single    1.462  0.020  1.462
 15Z  CAE  CAF  aromatic  1.392  0.020  1.392
 15Z  CAH  CAI  single    1.445  0.020  1.445
 15Z  CAA  CAF  aromatic  1.389  0.020  1.389
 15Z  CAF  OAG  single    1.351  0.020  1.351
 15Z  CAI  CAJ  double    1.352  0.020  1.352
 15Z  OAG  CAJ  single    1.342  0.020  1.342
 15Z  CAJ  CAK  single    1.463  0.020  1.463
 15Z  CAK  CAM  aromatic  1.400  0.020  1.400
 15Z  CAK  CAN  aromatic  1.393  0.020  1.393
 15Z  CAM  CAL  aromatic  1.381  0.020  1.381
 15Z  CAN  CAO  aromatic  1.384  0.020  1.384
 15Z  CAL  OAT  single    1.350  0.020  1.350
 15Z  CAL  CAP  aromatic  1.404  0.020  1.404
 15Z  CAO  CAP  aromatic  1.387  0.020  1.387
 15Z  CAP  OAS  single    1.342  0.020  1.342
 15Z  CAM  H1   single    0.930  0.020  1.080
 15Z  OAT  H2   single    0.850  0.020  0.980
 15Z  OAS  H3   single    0.850  0.020  0.980
 15Z  CAO  H4   single    0.930  0.020  1.080
 15Z  CAN  H5   single    0.930  0.020  1.080
 15Z  CAA  H6   single    0.930  0.020  1.080
 15Z  OAR  H7   single    0.850  0.020  0.980
 15Z  CAC  H8   single    0.930  0.020  1.080
 15Z  CAD  H9   single    0.930  0.020  1.080
 15Z  CAI  H10  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
 15Z  H1   CAM  CAK  120.76  3.000
 15Z  H1   CAM  CAL  118.59  3.000
 15Z  CAK  CAM  CAL  120.65  3.000
 15Z  CAP  CAL  OAT  115.78  3.000
 15Z  CAP  CAL  CAM  120.16  3.000
 15Z  OAT  CAL  CAM  124.06  3.000
 15Z  H2   OAT  CAL  111.25  3.000
 15Z  CAO  CAP  OAS  119.20  3.000
 15Z  OAS  CAP  CAL  121.69  3.000
 15Z  CAO  CAP  CAL  119.11  3.000
 15Z  H3   OAS  CAP  110.89  3.000
 15Z  H4   CAO  CAN  120.16  3.000
 15Z  H4   CAO  CAP  119.16  3.000
 15Z  CAN  CAO  CAP  120.68  3.000
 15Z  H5   CAN  CAK  120.81  3.000
 15Z  H5   CAN  CAO  118.64  3.000
 15Z  CAK  CAN  CAO  120.54  3.000
 15Z  CAJ  CAK  CAN  120.54  3.000
 15Z  CAN  CAK  CAM  118.86  3.000
 15Z  CAJ  CAK  CAM  120.60  3.000
 15Z  CAI  CAJ  OAG  121.78  3.000
 15Z  OAG  CAJ  CAK  112.63  3.000
 15Z  CAI  CAJ  CAK  125.59  3.000
 15Z  CAF  OAG  CAJ  120.89  3.000
 15Z  CAE  CAF  CAA  122.31  3.000
 15Z  CAA  CAF  OAG  116.31  3.000
 15Z  CAE  CAF  OAG  121.39  3.000
 15Z  H6   CAA  CAB  121.40  3.000
 15Z  H6   CAA  CAF  119.92  3.000
 15Z  CAB  CAA  CAF  118.68  3.000
 15Z  CAC  CAB  OAR  117.17  3.000
 15Z  OAR  CAB  CAA  122.56  3.000
 15Z  CAC  CAB  CAA  120.27  3.000
 15Z  H7   OAR  CAB  111.06  3.000
 15Z  H8   CAC  CAD  120.71  3.000
 15Z  H8   CAC  CAB  119.55  3.000
 15Z  CAD  CAC  CAB  119.75  3.000
 15Z  H9   CAD  CAE  118.96  3.000
 15Z  H9   CAD  CAC  119.70  3.000
 15Z  CAE  CAD  CAC  121.34  3.000
 15Z  CAH  CAE  CAD  122.48  3.000
 15Z  CAH  CAE  CAF  119.85  3.000
 15Z  CAD  CAE  CAF  117.66  3.000
 15Z  CAI  CAH  OAQ  123.16  3.000
 15Z  CAI  CAH  CAE  114.12  3.000
 15Z  OAQ  CAH  CAE  122.71  3.000
 15Z  H10  CAI  CAH  118.51  3.000
 15Z  H10  CAI  CAJ  119.53  3.000
 15Z  CAH  CAI  CAJ  121.95  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
 15Z  CONST_01  CAO  CAN  CAK  CAM     0.00   0.0  0
 15Z  CONST_02  CAO  CAP  CAL  CAM     0.00   0.0  0
 15Z  CONST_03  CAN  CAK  CAM  CAL     0.00   0.0  0
 15Z  CONST_04  CAN  CAO  CAP  CAL     0.00   0.0  0
 15Z  CONST_05  CAK  CAM  CAL  CAP     0.00   0.0  0
 15Z  CONST_06  CAK  CAN  CAO  CAP     0.00   0.0  0
 15Z  CONST_07  CAC  CAD  CAE  CAF     0.00   0.0  0
 15Z  CONST_08  CAC  CAB  CAA  CAF     0.00   0.0  0
 15Z  CONST_09  CAD  CAC  CAB  CAA     0.00   0.0  0
 15Z  CONST_10  CAD  CAE  CAF  CAA     0.00   0.0  0
 15Z  CONST_11  CAE  CAD  CAC  CAB     0.00   0.0  0
 15Z  CONST_12  CAE  CAF  CAA  CAB     0.00   0.0  0
 15Z  CONST_13  CAJ  CAK  CAM  CAL   180.00   0.0  0
 15Z  CONST_14  CAJ  CAK  CAN  CAO   180.00   0.0  0
 15Z  CONST_15  OAS  CAP  CAL  CAM   180.00   0.0  0
 15Z  CONST_16  CAK  CAM  CAL  OAT   180.00   0.0  0
 15Z  CONST_17  CAO  CAP  CAL  OAT   180.00   0.0  0
 15Z  CONST_18  CAN  CAO  CAP  OAS   180.00   0.0  0
 15Z  CONST_19  OAR  CAB  CAA  CAF   180.00   0.0  0
 15Z  CONST_20  CAD  CAC  CAB  OAR   180.00   0.0  0
 15Z  CONST_21  H5   CAN  CAK  CAM   180.00   0.0  0
 15Z  CONST_22  H4   CAO  CAP  CAL   180.00   0.0  0
 15Z  CONST_23  H1   CAM  CAL  CAP   180.00   0.0  0
 15Z  CONST_24  H6   CAA  CAF  OAG     0.00   0.0  0
 15Z  CONST_25  H9   CAD  CAE  CAF   180.00   0.0  0
 15Z  CONST_26  H8   CAC  CAB  CAA   180.00   0.0  0
 15Z  Var_01    CAI  CAJ  CAK  CAM  -160.15  30.0  3
 15Z  Var_02    CAH  CAI  CAJ  CAK  -179.46  30.0  1
 15Z  Var_03    CAE  CAH  CAI  CAJ    -1.58  30.0  1
 15Z  Var_04    CAE  CAF  OAG  CAJ    -1.36  30.0  1
 15Z  Var_05    CAI  CAH  CAE  CAF     0.66  30.0  1

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
 15Z  plan-1  CAM  0.020
 15Z  plan-1  CAL  0.020
 15Z  plan-1  OAT  0.020
 15Z  plan-1  CAP  0.020
 15Z  plan-1  OAS  0.020
 15Z  plan-1  CAO  0.020
 15Z  plan-1  CAN  0.020
 15Z  plan-1  CAK  0.020
 15Z  plan-1  CAJ  0.020
 15Z  plan-1  H1   0.020
 15Z  plan-1  H4   0.020
 15Z  plan-1  H5   0.020
 15Z  plan-2  OAG  0.020
 15Z  plan-2  CAF  0.020
 15Z  plan-2  CAA  0.020
 15Z  plan-2  CAB  0.020
 15Z  plan-2  OAR  0.020
 15Z  plan-2  CAC  0.020
 15Z  plan-2  CAD  0.020
 15Z  plan-2  CAE  0.020
 15Z  plan-2  CAH  0.020
 15Z  plan-2  H6   0.020
 15Z  plan-2  H8   0.020
 15Z  plan-2  H9   0.020
 15Z  plan-3  CAE  0.020
 15Z  plan-3  CAH  0.020
 15Z  plan-3  OAQ  0.020
 15Z  plan-3  CAI  0.020

