# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr  7 14:01:43 2020
#   Inital geometry file: a 82 line input string
#   Ligand name: 2-(3-hydroxyphenyl)-4H-chromen-4-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1cccc(c1)C2=CC(=O)c3ccccc3O2
#
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
 20B  20B  2-(3-hydroxyphenyl)-4H-chromen-4-one  ligand  28  18  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_20B
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
 20B  CAM  C  CR16  0  -0.373  -2.2514   0.8649  -0.0706
 20B  CAL  C  CR6   0   0.386  -3.6363   0.9988  -0.1032
 20B  OAR  O  OH1   0  -0.629  -4.1356   2.2484  -0.1138
 20B  CAP  C  CR16  0  -0.381  -4.4432  -0.1345  -0.1238
 20B  CAO  C  CR16  0  -0.220  -3.8555  -1.3908  -0.1106
 20B  CAN  C  CR16  0  -0.347  -2.4803  -1.5355  -0.0772
 20B  CAK  C  CR6   0   0.042  -1.6658  -0.4004  -0.0565
 20B  CAI  C  CR6   0   0.423  -0.2014  -0.5354  -0.0209
 20B  OAJ  O  O     0  -0.471   0.4258   0.6461  -0.0522
 20B  CAF  C  CR66  0   0.370   1.7751   0.7221  -0.0311
 20B  CAA  C  CR16  0  -0.327   2.3319   1.9970  -0.0731
 20B  CAB  C  CR16  0  -0.250   3.7058   2.1199  -0.0537
 20B  CAC  C  CR16  0  -0.244   4.5244   0.9880   0.0047
 20B  CAD  C  CR16  0  -0.294   3.9579  -0.2673   0.0454
 20B  CAE  C  CR66  0  -0.131   2.5678  -0.4197   0.0280
 20B  CAG  C  CR6   0   0.474   1.9267  -1.7394   0.0705
 20B  OAQ  O  O     0  -0.443   2.5669  -2.7815   0.1303
 20B  CAH  C  CR16  0  -0.532   0.4830  -1.7001   0.0381
 20B  H1   H  HCR6  0   0.273  -1.6484   1.7624  -0.0546
 20B  H2   H  HOH1  0   0.478  -5.0991   2.2281  -0.1341
 20B  H3   H  HCR6  0   0.281  -5.5225  -0.0406  -0.1491
 20B  H4   H  HCR6  0   0.272  -4.4857  -2.2698  -0.1276
 20B  H5   H  HCR6  0   0.261  -2.0598  -2.5304  -0.0714
 20B  H6   H  HCR6  0   0.286   1.6909   2.8674  -0.1231
 20B  H7   H  HCR6  0   0.276   4.1503   3.1057  -0.0863
 20B  H8   H  HCR6  0   0.269   5.5999   1.0999   0.0177
 20B  H9   H  HCR6  0   0.271   4.5821  -1.1497   0.0910
 20B  H10  H  HCR6  0   0.282  -0.0485  -2.6398   0.0677

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
 20B  CAC  CAD  aromatic  1.378  0.020  1.378
 20B  CAC  CAB  aromatic  1.398  0.020  1.398
 20B  CAD  CAE  aromatic  1.399  0.020  1.399
 20B  CAB  CAA  aromatic  1.380  0.020  1.380
 20B  OAQ  CAG  double    1.224  0.020  1.224
 20B  CAE  CAG  single    1.468  0.020  1.468
 20B  CAE  CAF  aromatic  1.391  0.020  1.391
 20B  CAA  CAF  aromatic  1.392  0.020  1.392
 20B  CAG  CAH  single    1.445  0.020  1.445
 20B  CAF  OAJ  single    1.352  0.020  1.352
 20B  CAH  CAI  double    1.352  0.020  1.352
 20B  OAJ  CAI  single    1.338  0.020  1.338
 20B  CAI  CAK  single    1.471  0.020  1.471
 20B  CAK  CAM  aromatic  1.394  0.020  1.394
 20B  CAK  CAN  aromatic  1.397  0.020  1.397
 20B  CAM  CAL  aromatic  1.392  0.020  1.392
 20B  CAN  CAO  aromatic  1.383  0.020  1.383
 20B  CAL  OAR  single    1.346  0.020  1.346
 20B  CAL  CAP  aromatic  1.391  0.020  1.391
 20B  CAO  CAP  aromatic  1.387  0.020  1.387
 20B  CAM  H1   single    0.930  0.020  1.080
 20B  OAR  H2   single    0.850  0.020  0.980
 20B  CAP  H3   single    0.930  0.020  1.080
 20B  CAO  H4   single    0.930  0.020  1.080
 20B  CAN  H5   single    0.930  0.020  1.080
 20B  CAA  H6   single    0.930  0.020  1.080
 20B  CAB  H7   single    0.930  0.020  1.080
 20B  CAC  H8   single    0.930  0.020  1.080
 20B  CAD  H9   single    0.930  0.020  1.080
 20B  CAH  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
 20B  H1   CAM  CAK  121.26  3.000
 20B  H1   CAM  CAL  118.38  3.000
 20B  CAK  CAM  CAL  120.36  3.000
 20B  CAP  CAL  OAR  122.76  3.000
 20B  CAP  CAL  CAM  119.94  3.000
 20B  OAR  CAL  CAM  117.30  3.000
 20B  H2   OAR  CAL  110.58  3.000
 20B  H3   CAP  CAO  120.04  3.000
 20B  H3   CAP  CAL  120.49  3.000
 20B  CAO  CAP  CAL  119.46  3.000
 20B  H4   CAO  CAN  119.64  3.000
 20B  H4   CAO  CAP  119.28  3.000
 20B  CAN  CAO  CAP  121.08  3.000
 20B  H5   CAN  CAK  121.42  3.000
 20B  H5   CAN  CAO  118.92  3.000
 20B  CAK  CAN  CAO  119.67  3.000
 20B  CAI  CAK  CAN  120.40  3.000
 20B  CAN  CAK  CAM  119.49  3.000
 20B  CAI  CAK  CAM  120.11  3.000
 20B  CAH  CAI  OAJ  121.62  3.000
 20B  OAJ  CAI  CAK  112.64  3.000
 20B  CAH  CAI  CAK  125.73  3.000
 20B  CAF  OAJ  CAI  121.14  3.000
 20B  CAE  CAF  CAA  121.68  3.000
 20B  CAA  CAF  OAJ  116.77  3.000
 20B  CAE  CAF  OAJ  121.56  3.000
 20B  H6   CAA  CAB  121.26  3.000
 20B  H6   CAA  CAF  120.08  3.000
 20B  CAB  CAA  CAF  118.66  3.000
 20B  H7   CAB  CAC  119.89  3.000
 20B  H7   CAB  CAA  119.34  3.000
 20B  CAC  CAB  CAA  120.77  3.000
 20B  H8   CAC  CAD  120.19  3.000
 20B  H8   CAC  CAB  119.94  3.000
 20B  CAD  CAC  CAB  119.87  3.000
 20B  H9   CAD  CAE  119.02  3.000
 20B  H9   CAD  CAC  120.47  3.000
 20B  CAE  CAD  CAC  120.50  3.000
 20B  CAG  CAE  CAD  122.13  3.000
 20B  CAG  CAE  CAF  119.36  3.000
 20B  CAD  CAE  CAF  118.52  3.000
 20B  CAH  CAG  OAQ  123.15  3.000
 20B  CAH  CAG  CAE  114.29  3.000
 20B  OAQ  CAG  CAE  122.56  3.000
 20B  H10  CAH  CAG  117.87  3.000
 20B  H10  CAH  CAI  120.10  3.000
 20B  CAG  CAH  CAI  122.02  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
 20B  CONST_01  CAO  CAN  CAK  CAM     0.00   0.0  0
 20B  CONST_02  CAO  CAP  CAL  CAM     0.00   0.0  0
 20B  CONST_03  CAN  CAK  CAM  CAL     0.00   0.0  0
 20B  CONST_04  CAN  CAO  CAP  CAL     0.00   0.0  0
 20B  CONST_05  CAK  CAM  CAL  CAP     0.00   0.0  0
 20B  CONST_06  CAK  CAN  CAO  CAP     0.00   0.0  0
 20B  CONST_07  CAC  CAD  CAE  CAF     0.00   0.0  0
 20B  CONST_08  CAC  CAB  CAA  CAF     0.00   0.0  0
 20B  CONST_09  CAD  CAC  CAB  CAA     0.00   0.0  0
 20B  CONST_10  CAD  CAE  CAF  CAA     0.00   0.0  0
 20B  CONST_11  CAE  CAD  CAC  CAB     0.00   0.0  0
 20B  CONST_12  CAE  CAF  CAA  CAB     0.00   0.0  0
 20B  CONST_13  CAI  CAK  CAM  CAL   180.00   0.0  0
 20B  CONST_14  CAI  CAK  CAN  CAO   180.00   0.0  0
 20B  CONST_15  CAK  CAM  CAL  OAR   180.00   0.0  0
 20B  CONST_16  CAO  CAP  CAL  OAR   180.00   0.0  0
 20B  CONST_17  H5   CAN  CAK  CAM   180.00   0.0  0
 20B  CONST_18  H3   CAP  CAL  CAM   180.00   0.0  0
 20B  CONST_19  H4   CAO  CAP  CAL   180.00   0.0  0
 20B  CONST_20  H1   CAM  CAL  CAP   180.00   0.0  0
 20B  CONST_21  H6   CAA  CAF  OAJ     0.00   0.0  0
 20B  CONST_22  H9   CAD  CAE  CAF   180.00   0.0  0
 20B  CONST_23  H7   CAB  CAA  CAF   180.00   0.0  0
 20B  CONST_24  H8   CAC  CAB  CAA   180.00   0.0  0
 20B  Var_01    CAH  CAI  CAK  CAM   177.78  30.0  3
 20B  Var_02    CAG  CAH  CAI  CAK  -179.95  30.0  1
 20B  Var_03    CAE  CAG  CAH  CAI    -0.26  30.0  1
 20B  Var_04    CAE  CAF  OAJ  CAI    -0.20  30.0  1
 20B  Var_05    CAH  CAG  CAE  CAF     0.30  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
 20B  plan-1  CAM  0.020
 20B  plan-1  CAL  0.020
 20B  plan-1  OAR  0.020
 20B  plan-1  CAP  0.020
 20B  plan-1  CAO  0.020
 20B  plan-1  CAN  0.020
 20B  plan-1  CAK  0.020
 20B  plan-1  CAI  0.020
 20B  plan-1  H1   0.020
 20B  plan-1  H3   0.020
 20B  plan-1  H4   0.020
 20B  plan-1  H5   0.020
 20B  plan-2  OAJ  0.020
 20B  plan-2  CAF  0.020
 20B  plan-2  CAA  0.020
 20B  plan-2  CAB  0.020
 20B  plan-2  CAC  0.020
 20B  plan-2  CAD  0.020
 20B  plan-2  CAE  0.020
 20B  plan-2  CAG  0.020
 20B  plan-2  H6   0.020
 20B  plan-2  H7   0.020
 20B  plan-2  H8   0.020
 20B  plan-2  H9   0.020
 20B  plan-3  CAE  0.020
 20B  plan-3  CAG  0.020
 20B  plan-3  OAQ  0.020
 20B  plan-3  CAH  0.020

