# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 30 07:42:13 2020
#   Inital geometry file: a 84 line input string
#   Ligand name: 7-hydroxy-2-(3-hydroxyphenyl)-4H-chromen-4-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1ccc2C(=O)C=C(Oc2c1)c3cccc(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
 F94  F94  7-hydroxy-2-(3-hydroxyphenyl)-4H-chromen-4-one  ligand  29  19  .  2021-08-09  2021-08-09  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_F94
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
 F94  CAK  C  CR16  0  -0.374  -2.4100   0.9304  -0.3415
 F94  CAL  C  CR6   0   0.381  -3.7680   1.2345  -0.3422
 F94  OAS  O  OH1   0  -0.629  -4.1181   2.4974  -0.6481
 F94  CAM  C  CR16  0  -0.379  -4.7010   0.2476  -0.0357
 F94  CAI  C  CR16  0  -0.226  -4.2676  -1.0344   0.2685
 F94  CAJ  C  CR16  0  -0.330  -2.9198  -1.3491   0.2684
 F94  CAH  C  CR6   0   0.045  -1.9835  -0.3621  -0.0446
 F94  CAF  C  CR6   0   0.401  -0.5515  -0.6899  -0.0684
 F94  OAA  O  O     0  -0.467   0.2281   0.3861   0.1099
 F94  CAB  C  CR66  0   0.396   1.5742   0.2740   0.0883
 F94  CAN  C  CR16  0  -0.478   2.2924   1.4494   0.2630
 F94  CAO  C  CR6   0   0.381   3.6774   1.3904   0.2560
 F94  OAR  O  OH1   0  -0.615   4.4444   2.4731   0.4203
 F94  CAP  C  CR16  0  -0.329   4.3332   0.1608   0.0725
 F94  CAQ  C  CR16  0  -0.279   3.5973  -0.9846  -0.0965
 F94  CAC  C  CR66  0  -0.157   2.1965  -0.9579  -0.0922
 F94  CAD  C  CR6   0   0.462   1.3892  -2.1625  -0.2737
 F94  OAG  O  O     0  -0.450   1.8795  -3.2747  -0.4314
 F94  CAE  C  CR16  0  -0.525  -0.0388  -1.9231  -0.2629
 F94  H1   H  HCR6  0   0.271  -1.7027   1.7110  -0.5897
 F94  H2   H  HOH1  0   0.478  -5.0762   2.5985  -0.6252
 F94  H3   H  HCR6  0   0.280  -5.7606   0.4766  -0.0321
 F94  H4   H  HCR6  0   0.270  -4.9956  -1.7952   0.5170
 F94  H5   H  HCR6  0   0.262  -2.6032  -2.3481   0.5338
 F94  H6   H  HCR6  0   0.297   1.7681   2.3869   0.4087
 F94  H7   H  HOH1  0   0.484   3.9058   3.2658   0.5286
 F94  H8   H  HCR6  0   0.278   5.4147   0.1288   0.0670
 F94  H9   H  HCR6  0   0.272   4.1019  -1.9308  -0.2401
 F94  H10  H  HCR6  0   0.280  -0.7049  -2.7574  -0.4311

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
 F94  CAP  CAQ  aromatic  1.372  0.020  1.372
 F94  CAP  CAO  aromatic  1.406  0.020  1.406
 F94  CAQ  CAC  aromatic  1.401  0.020  1.401
 F94  OAR  CAO  single    1.337  0.020  1.337
 F94  CAO  CAN  aromatic  1.386  0.020  1.386
 F94  OAG  CAD  double    1.226  0.020  1.226
 F94  CAC  CAD  single    1.461  0.020  1.461
 F94  CAC  CAB  aromatic  1.392  0.020  1.392
 F94  CAD  CAE  single    1.448  0.020  1.448
 F94  CAN  CAB  aromatic  1.389  0.020  1.389
 F94  CAB  OAA  single    1.351  0.020  1.351
 F94  CAE  CAF  double    1.350  0.020  1.350
 F94  OAA  CAF  single    1.341  0.020  1.341
 F94  CAF  CAH  single    1.469  0.020  1.469
 F94  CAH  CAK  aromatic  1.393  0.020  1.393
 F94  CAH  CAJ  aromatic  1.396  0.020  1.396
 F94  CAK  CAL  aromatic  1.392  0.020  1.392
 F94  CAJ  CAI  aromatic  1.384  0.020  1.384
 F94  CAL  OAS  single    1.346  0.020  1.346
 F94  CAL  CAM  aromatic  1.392  0.020  1.392
 F94  CAI  CAM  aromatic  1.387  0.020  1.387
 F94  CAK  H1   single    0.930  0.020  1.080
 F94  OAS  H2   single    0.850  0.020  0.980
 F94  CAM  H3   single    0.930  0.020  1.080
 F94  CAI  H4   single    0.930  0.020  1.080
 F94  CAJ  H5   single    0.930  0.020  1.080
 F94  CAN  H6   single    0.930  0.020  1.080
 F94  OAR  H7   single    0.850  0.020  0.980
 F94  CAP  H8   single    0.930  0.020  1.080
 F94  CAQ  H9   single    0.930  0.020  1.080
 F94  CAE  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
 F94  H1   CAK  CAH  121.20  3.000
 F94  H1   CAK  CAL  118.68  3.000
 F94  CAH  CAK  CAL  120.11  3.000
 F94  CAM  CAL  OAS  122.75  3.000
 F94  CAM  CAL  CAK  119.93  3.000
 F94  OAS  CAL  CAK  117.32  3.000
 F94  H2   OAS  CAL  110.59  3.000
 F94  H3   CAM  CAI  119.99  3.000
 F94  H3   CAM  CAL  120.40  3.000
 F94  CAI  CAM  CAL  119.61  3.000
 F94  H4   CAI  CAJ  119.69  3.000
 F94  H4   CAI  CAM  119.35  3.000
 F94  CAJ  CAI  CAM  120.96  3.000
 F94  H5   CAJ  CAH  120.79  3.000
 F94  H5   CAJ  CAI  119.69  3.000
 F94  CAH  CAJ  CAI  119.50  3.000
 F94  CAF  CAH  CAJ  119.98  3.000
 F94  CAJ  CAH  CAK  119.89  3.000
 F94  CAF  CAH  CAK  120.13  3.000
 F94  CAE  CAF  OAA  122.11  3.000
 F94  OAA  CAF  CAH  112.68  3.000
 F94  CAE  CAF  CAH  125.20  3.000
 F94  CAB  OAA  CAF  120.71  3.000
 F94  CAC  CAB  CAN  122.29  3.000
 F94  CAN  CAB  OAA  116.31  3.000
 F94  CAC  CAB  OAA  121.40  3.000
 F94  H6   CAN  CAO  121.38  3.000
 F94  H6   CAN  CAB  119.92  3.000
 F94  CAO  CAN  CAB  118.70  3.000
 F94  CAP  CAO  OAR  117.18  3.000
 F94  OAR  CAO  CAN  122.56  3.000
 F94  CAP  CAO  CAN  120.27  3.000
 F94  H7   OAR  CAO  111.04  3.000
 F94  H8   CAP  CAQ  120.72  3.000
 F94  H8   CAP  CAO  119.53  3.000
 F94  CAQ  CAP  CAO  119.75  3.000
 F94  H9   CAQ  CAC  118.91  3.000
 F94  H9   CAQ  CAP  119.76  3.000
 F94  CAC  CAQ  CAP  121.33  3.000
 F94  CAD  CAC  CAQ  122.43  3.000
 F94  CAD  CAC  CAB  119.91  3.000
 F94  CAQ  CAC  CAB  117.66  3.000
 F94  CAE  CAD  OAG  123.06  3.000
 F94  CAE  CAD  CAC  114.06  3.000
 F94  OAG  CAD  CAC  122.88  3.000
 F94  H10  CAE  CAD  118.62  3.000
 F94  H10  CAE  CAF  119.58  3.000
 F94  CAD  CAE  CAF  121.79  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
 F94  CONST_01  CAI  CAJ  CAH  CAK     0.00   0.0  0
 F94  CONST_02  CAI  CAM  CAL  CAK     0.00   0.0  0
 F94  CONST_03  CAJ  CAH  CAK  CAL     0.00   0.0  0
 F94  CONST_04  CAJ  CAI  CAM  CAL     0.00   0.0  0
 F94  CONST_05  CAH  CAK  CAL  CAM     0.00   0.0  0
 F94  CONST_06  CAH  CAJ  CAI  CAM     0.00   0.0  0
 F94  CONST_07  CAP  CAQ  CAC  CAB     0.00   0.0  0
 F94  CONST_08  CAP  CAO  CAN  CAB     0.00   0.0  0
 F94  CONST_09  CAQ  CAP  CAO  CAN     0.00   0.0  0
 F94  CONST_10  CAQ  CAC  CAB  CAN     0.00   0.0  0
 F94  CONST_11  CAC  CAQ  CAP  CAO     0.00   0.0  0
 F94  CONST_12  CAC  CAB  CAN  CAO     0.00   0.0  0
 F94  CONST_13  CAF  CAH  CAK  CAL   180.00   0.0  0
 F94  CONST_14  CAF  CAH  CAJ  CAI   180.00   0.0  0
 F94  CONST_15  CAH  CAK  CAL  OAS   180.00   0.0  0
 F94  CONST_16  CAI  CAM  CAL  OAS   180.00   0.0  0
 F94  CONST_17  OAR  CAO  CAN  CAB   180.00   0.0  0
 F94  CONST_18  CAQ  CAP  CAO  OAR   180.00   0.0  0
 F94  CONST_19  H5   CAJ  CAH  CAK   180.00   0.0  0
 F94  CONST_20  H3   CAM  CAL  CAK   180.00   0.0  0
 F94  CONST_21  H4   CAI  CAM  CAL   180.00   0.0  0
 F94  CONST_22  H1   CAK  CAL  CAM   180.00   0.0  0
 F94  CONST_23  H6   CAN  CAB  OAA     0.00   0.0  0
 F94  CONST_24  H9   CAQ  CAC  CAB   180.00   0.0  0
 F94  CONST_25  H8   CAP  CAO  CAN   180.00   0.0  0
 F94  Var_01    CAE  CAF  CAH  CAK  -155.68  30.0  2
 F94  Var_02    CAD  CAE  CAF  CAH   179.92  30.0  1
 F94  Var_03    CAC  CAD  CAE  CAF    -1.48  30.0  1
 F94  Var_04    CAC  CAB  OAA  CAF    -1.28  30.0  1
 F94  Var_05    CAE  CAD  CAC  CAB     0.84  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
 F94  plan-1  CAK  0.020
 F94  plan-1  CAL  0.020
 F94  plan-1  OAS  0.020
 F94  plan-1  CAM  0.020
 F94  plan-1  CAI  0.020
 F94  plan-1  CAJ  0.020
 F94  plan-1  CAH  0.020
 F94  plan-1  CAF  0.020
 F94  plan-1  H1   0.020
 F94  plan-1  H3   0.020
 F94  plan-1  H4   0.020
 F94  plan-1  H5   0.020
 F94  plan-2  OAA  0.020
 F94  plan-2  CAB  0.020
 F94  plan-2  CAN  0.020
 F94  plan-2  CAO  0.020
 F94  plan-2  OAR  0.020
 F94  plan-2  CAP  0.020
 F94  plan-2  CAQ  0.020
 F94  plan-2  CAC  0.020
 F94  plan-2  CAD  0.020
 F94  plan-2  H6   0.020
 F94  plan-2  H8   0.020
 F94  plan-2  H9   0.020
 F94  plan-3  CAC  0.020
 F94  plan-3  CAD  0.020
 F94  plan-3  OAG  0.020
 F94  plan-3  CAE  0.020

