# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu May  7 02:49:14 2020
#   Inital geometry file: a 82 line input string
#   Ligand name: 6-chloro-7-hydroxy-4-phenyl-2H-chromen-2-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1cc2OC(=O)C=C(c3ccccc3)c2cc1Cl
#
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
 UWU  UWU  6-chloro-7-hydroxy-4-phenyl-2H-chromen-2-one  ligand  28  19  .  2021-08-24  2021-08-24  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_UWU
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
 UWU  C16  C   CR16  0  -0.282   3.1019  -0.3768   1.0163
 UWU  C15  C   CR16  0  -0.241   4.0681  -1.3727   1.0000
 UWU  C14  C   CR16  0  -0.254   4.1109  -2.2853  -0.0453
 UWU  C13  C   CR16  0  -0.241   3.1821  -2.2009  -1.0749
 UWU  C12  C   CR16  0  -0.290   2.2081  -1.2141  -1.0556
 UWU  C11  C   CR6   0   0.021   2.1622  -0.2934  -0.0088
 UWU  C4   C   CR6   0   0.259   1.1534   0.7837   0.0021
 UWU  C3   C   CR16  0  -0.553   1.5402   2.0776   0.0520
 UWU  C2   C   CR6   0   0.562   0.5894   3.1638   0.0373
 UWU  O2   O   O     0  -0.430   0.8536   4.3392   0.0723
 UWU  O8   O   O     0  -0.466  -0.7262   2.8253  -0.0413
 UWU  C8A  C   CR66  0   0.408  -1.1588   1.5473  -0.0591
 UWU  C8   C   CR16  0  -0.427  -2.5279   1.3545  -0.0925
 UWU  C4A  C   CR66  0  -0.048  -0.2578   0.4787  -0.0337
 UWU  C5   C   CR16  0  -0.294  -0.7864  -0.8144  -0.0064
 UWU  C6   C   CR6   0  -0.165  -2.1451  -1.0162  -0.0352
 UWU  CL   CL  CL    0  -0.098  -2.7856  -2.6239   0.0007
 UWU  C7   C   CR6   0   0.437  -3.0409   0.0650  -0.0865
 UWU  O7   O   OH1   0  -0.596  -4.3629  -0.0817  -0.1206
 UWU  H16  H   HCR6  0   0.264   3.0679   0.3293   1.8363
 UWU  H15  H   HCR6  0   0.264   4.7870  -1.4349   1.8060
 UWU  H14  H   HCR6  0   0.264   4.8658  -3.0602  -0.0585
 UWU  H13  H   HCR6  0   0.265   3.2158  -2.9033  -1.8970
 UWU  H12  H   HCR6  0   0.272   1.4953  -1.1482  -1.8683
 UWU  H3   H   HCR6  0   0.287   2.5862   2.3517   0.0723
 UWU  H8   H   HCR6  0   0.304  -3.2014   2.2014  -0.1166
 UWU  H5   H   HCR6  0   0.301  -0.1254  -1.6681   0.0478
 UWU  H7   H   HOH1  0   0.477  -4.6198  -1.0138  -0.1131

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
 UWU  C16  C15  aromatic  1.388  0.020  1.388
 UWU  C16  C11  aromatic  1.393  0.020  1.393
 UWU  C15  C14  aromatic  1.388  0.020  1.388
 UWU  C14  C13  aromatic  1.389  0.020  1.389
 UWU  C13  C12  aromatic  1.387  0.020  1.387
 UWU  C12  C11  aromatic  1.395  0.020  1.395
 UWU  C11  C4   single    1.476  0.020  1.476
 UWU  C4   C3   double    1.351  0.020  1.351
 UWU  C4   C4A  single    1.444  0.020  1.444
 UWU  C3   C2   single    1.444  0.020  1.444
 UWU  C2   O2   double    1.205  0.020  1.205
 UWU  C2   O8   single    1.361  0.020  1.361
 UWU  O8   C8A  single    1.349  0.020  1.349
 UWU  C8A  C8   aromatic  1.383  0.020  1.383
 UWU  C8A  C4A  aromatic  1.398  0.020  1.398
 UWU  C8   C7   aromatic  1.388  0.020  1.388
 UWU  C4A  C5   aromatic  1.397  0.020  1.397
 UWU  C5   C6   aromatic  1.374  0.020  1.374
 UWU  C6   CL   single    1.731  0.020  1.731
 UWU  C6   C7   aromatic  1.405  0.020  1.405
 UWU  C7   O7   single    1.331  0.020  1.331
 UWU  C16  H16  single    0.930  0.020  1.080
 UWU  C15  H15  single    0.930  0.020  1.080
 UWU  C14  H14  single    0.930  0.020  1.080
 UWU  C13  H13  single    0.930  0.020  1.080
 UWU  C12  H12  single    0.930  0.020  1.080
 UWU  C3   H3   single    0.930  0.020  1.080
 UWU  C8   H8   single    0.930  0.020  1.080
 UWU  C5   H5   single    0.930  0.020  1.080
 UWU  O7   H7   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
 UWU  H16  C16  C11  119.81  3.000
 UWU  H16  C16  C15  119.92  3.000
 UWU  C11  C16  C15  120.26  3.000
 UWU  H15  C15  C14  120.18  3.000
 UWU  H15  C15  C16  119.69  3.000
 UWU  C14  C15  C16  120.14  3.000
 UWU  H14  C14  C13  120.06  3.000
 UWU  H14  C14  C15  120.10  3.000
 UWU  C13  C14  C15  119.84  3.000
 UWU  H13  C13  C12  119.63  3.000
 UWU  H13  C13  C14  120.20  3.000
 UWU  C12  C13  C14  120.17  3.000
 UWU  H12  C12  C11  120.10  3.000
 UWU  H12  C12  C13  119.68  3.000
 UWU  C11  C12  C13  120.21  3.000
 UWU  C4   C11  C12  120.65  3.000
 UWU  C4   C11  C16  119.96  3.000
 UWU  C12  C11  C16  119.38  3.000
 UWU  C4A  C4   C3   118.87  3.000
 UWU  C4A  C4   C11  120.91  3.000
 UWU  C3   C4   C11  120.22  3.000
 UWU  H3   C3   C2   116.52  3.000
 UWU  H3   C3   C4   121.34  3.000
 UWU  C2   C3   C4   122.10  3.000
 UWU  O8   C2   O2   117.15  3.000
 UWU  O8   C2   C3   116.76  3.000
 UWU  O2   C2   C3   126.09  3.000
 UWU  C8A  O8   C2   123.12  3.000
 UWU  C4A  C8A  C8   122.13  3.000
 UWU  C4A  C8A  O8   121.14  3.000
 UWU  C8   C8A  O8   116.73  3.000
 UWU  H8   C8   C7   119.81  3.000
 UWU  H8   C8   C8A  120.50  3.000
 UWU  C7   C8   C8A  119.70  3.000
 UWU  C5   C4A  C8A  117.64  3.000
 UWU  C5   C4A  C4   124.37  3.000
 UWU  C8A  C4A  C4   117.96  3.000
 UWU  H5   C5   C6   119.32  3.000
 UWU  H5   C5   C4A  120.04  3.000
 UWU  C6   C5   C4A  120.64  3.000
 UWU  C7   C6   CL   118.66  3.000
 UWU  C7   C6   C5   121.21  3.000
 UWU  CL   C6   C5   120.13  3.000
 UWU  O7   C7   C6   123.34  3.000
 UWU  O7   C7   C8   118.01  3.000
 UWU  C6   C7   C8   118.65  3.000
 UWU  H7   O7   C7   111.72  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
 UWU  CONST_01  C13  C14  C15  C16     0.00   0.0  0
 UWU  CONST_02  C13  C12  C11  C16     0.00   0.0  0
 UWU  CONST_03  C12  C11  C16  C15     0.00   0.0  0
 UWU  CONST_04  C12  C13  C14  C15     0.00   0.0  0
 UWU  CONST_05  C11  C16  C15  C14     0.00   0.0  0
 UWU  CONST_06  C11  C12  C13  C14     0.00   0.0  0
 UWU  CONST_07  C6   C7   C8   C8A     0.00   0.0  0
 UWU  CONST_08  C6   C5   C4A  C8A     0.00   0.0  0
 UWU  CONST_09  C5   C4A  C8A  C8      0.00   0.0  0
 UWU  CONST_10  C5   C6   C7   C8      0.00   0.0  0
 UWU  CONST_11  C7   C8   C8A  C4A     0.00   0.0  0
 UWU  CONST_12  C7   C6   C5   C4A     0.00   0.0  0
 UWU  CONST_13  C4   C11  C16  C15   180.00   0.0  0
 UWU  CONST_14  C4   C11  C12  C13   180.00   0.0  0
 UWU  CONST_15  O7   C7   C8   C8A   180.00   0.0  0
 UWU  CONST_16  CL   C6   C7   C8    180.00   0.0  0
 UWU  CONST_17  CL   C6   C5   C4A   180.00   0.0  0
 UWU  CONST_18  O7   C7   C6   C5    180.00   0.0  0
 UWU  CONST_19  H14  C14  C15  C16   180.00   0.0  0
 UWU  CONST_20  H12  C12  C11  C16   180.00   0.0  0
 UWU  CONST_21  H13  C13  C14  C15   180.00   0.0  0
 UWU  CONST_22  H16  C16  C15  C14   180.00   0.0  0
 UWU  CONST_23  H15  C15  C14  C13   180.00   0.0  0
 UWU  CONST_24  H5   C5   C4A  C4      0.00   0.0  0
 UWU  CONST_25  H8   C8   C8A  O8      0.00   0.0  0
 UWU  Var_01    C3   C4   C11  C16    56.40  30.0  2
 UWU  Var_02    C2   C3   C4   C11   178.73  30.0  1
 UWU  Var_03    C8A  C4A  C4   C11  -178.23  30.0  1
 UWU  Var_04    O8   C2   C3   C4     -0.55  30.0  1
 UWU  Var_05    C8   C8A  O8   C2    177.71  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
 UWU  plan-1  C16  0.020
 UWU  plan-1  C15  0.020
 UWU  plan-1  C14  0.020
 UWU  plan-1  C13  0.020
 UWU  plan-1  C12  0.020
 UWU  plan-1  C11  0.020
 UWU  plan-1  C4   0.020
 UWU  plan-1  H16  0.020
 UWU  plan-1  H15  0.020
 UWU  plan-1  H14  0.020
 UWU  plan-1  H13  0.020
 UWU  plan-1  H12  0.020
 UWU  plan-2  C4   0.020
 UWU  plan-2  O8   0.020
 UWU  plan-2  C8A  0.020
 UWU  plan-2  C8   0.020
 UWU  plan-2  C4A  0.020
 UWU  plan-2  C5   0.020
 UWU  plan-2  C6   0.020
 UWU  plan-2  CL   0.020
 UWU  plan-2  C7   0.020
 UWU  plan-2  O7   0.020
 UWU  plan-2  H8   0.020
 UWU  plan-2  H5   0.020
 UWU  plan-3  C3   0.020
 UWU  plan-3  C2   0.020
 UWU  plan-3  O2   0.020
 UWU  plan-3  O8   0.020

