# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 17 13:46:09 2020
#   Inital geometry file: a 56 line input string
#   Ligand name: 6-bromo-4-hydroxy-2H-chromen-2-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC1=CC(=O)Oc2ccc(Br)cc12
#
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
 0FO  0FO  6-bromo-4-hydroxy-2H-chromen-2-one  ligand  18  13  .  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_0FO
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
 0FO  CAD  C   CR16  0  -0.601   3.3045   0.9654   0.0134
 0FO  CAE  C   CR6   0   0.536   3.6500  -0.4266   0.0038
 0FO  OAG  O   O     0  -0.441   4.7659  -0.8853  -0.0070
 0FO  OAF  O   O     0  -0.467   2.6186  -1.3224   0.0085
 0FO  CAA  C   CR66  0   0.385   1.3239  -0.9487   0.0168
 0FO  CAL  C   CR16  0  -0.317   0.3666  -1.9551   0.0129
 0FO  CAK  C   CR16  0  -0.221  -0.9722  -1.6191   0.0216
 0FO  CAJ  C   CR6   0  -0.110  -1.3497  -0.2771   0.0344
 0FO  BR1  BR  BR    0  -0.025  -3.1821   0.1651   0.0476
 0FO  CAI  C   CR16  0  -0.263  -0.4072   0.7285   0.0379
 0FO  CAB  C   CR66  0  -0.081   0.9493   0.3929   0.0283
 0FO  CAC  C   CR6   0   0.496   2.0122   1.3742   0.0273
 0FO  OAH  O   OH1   0  -0.581   1.6213   2.6358   0.0384
 0FO  H1   H   HCR6  0   0.303   4.1213   1.6746   0.0121
 0FO  H2   H   HCR6  0   0.297   0.6703  -2.9934   0.0025
 0FO  H3   H   HCR6  0   0.296  -1.7161  -2.4038   0.0184
 0FO  H4   H   HCR6  0   0.296  -0.7050   1.7679   0.0482
 0FO  H5   H   HOH1  0   0.497   2.3749   3.2411   0.0246

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
 0FO  OAG  CAE  double    1.207  0.020  1.207
 0FO  OAF  CAE  single    1.366  0.020  1.366
 0FO  OAF  CAA  single    1.348  0.020  1.348
 0FO  CAL  CAA  aromatic  1.389  0.020  1.389
 0FO  CAL  CAK  aromatic  1.380  0.020  1.380
 0FO  CAE  CAD  single    1.434  0.020  1.434
 0FO  CAA  CAB  aromatic  1.393  0.020  1.393
 0FO  CAK  CAJ  aromatic  1.394  0.020  1.394
 0FO  CAD  CAC  double    1.356  0.020  1.356
 0FO  CAB  CAC  single    1.447  0.020  1.447
 0FO  CAB  CAI  aromatic  1.397  0.020  1.397
 0FO  CAJ  CAI  aromatic  1.378  0.020  1.378
 0FO  CAJ  BR1  single    1.885  0.020  1.885
 0FO  CAC  OAH  single    1.321  0.020  1.321
 0FO  CAD  H1   single    0.930  0.020  1.080
 0FO  CAL  H2   single    0.930  0.020  1.080
 0FO  CAK  H3   single    0.930  0.020  1.080
 0FO  CAI  H4   single    0.930  0.020  1.080
 0FO  OAH  H5   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
 0FO  H1   CAD  CAC  121.48  3.000
 0FO  H1   CAD  CAE  117.02  3.000
 0FO  CAC  CAD  CAE  121.50  3.000
 0FO  OAF  CAE  OAG  116.68  3.000
 0FO  OAF  CAE  CAD  117.03  3.000
 0FO  OAG  CAE  CAD  126.29  3.000
 0FO  CAA  OAF  CAE  122.93  3.000
 0FO  CAB  CAA  CAL  120.83  3.000
 0FO  CAB  CAA  OAF  121.71  3.000
 0FO  CAL  CAA  OAF  117.47  3.000
 0FO  H2   CAL  CAK  120.39  3.000
 0FO  H2   CAL  CAA  120.13  3.000
 0FO  CAK  CAL  CAA  119.48  3.000
 0FO  H3   CAK  CAJ  120.82  3.000
 0FO  H3   CAK  CAL  119.38  3.000
 0FO  CAJ  CAK  CAL  119.80  3.000
 0FO  CAI  CAJ  BR1  119.57  3.000
 0FO  BR1  CAJ  CAK  119.28  3.000
 0FO  CAI  CAJ  CAK  121.15  3.000
 0FO  H4   CAI  CAB  119.89  3.000
 0FO  H4   CAI  CAJ  120.87  3.000
 0FO  CAB  CAI  CAJ  119.24  3.000
 0FO  CAC  CAB  CAI  123.39  3.000
 0FO  CAI  CAB  CAA  119.50  3.000
 0FO  CAC  CAB  CAA  117.11  3.000
 0FO  OAH  CAC  CAB  115.50  3.000
 0FO  OAH  CAC  CAD  124.77  3.000
 0FO  CAB  CAC  CAD  119.73  3.000
 0FO  H5   OAH  CAC  111.55  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
 0FO  CONST_01  CAJ  CAK  CAL  CAA    0.00   0.0  0
 0FO  CONST_02  CAJ  CAI  CAB  CAA    0.00   0.0  0
 0FO  CONST_03  CAI  CAB  CAA  CAL    0.00   0.0  0
 0FO  CONST_04  CAI  CAJ  CAK  CAL    0.00   0.0  0
 0FO  CONST_05  CAB  CAA  CAL  CAK    0.00   0.0  0
 0FO  CONST_06  CAB  CAI  CAJ  CAK    0.00   0.0  0
 0FO  CONST_07  BR1  CAJ  CAK  CAL  180.00   0.0  0
 0FO  CONST_08  CAB  CAI  CAJ  BR1  180.00   0.0  0
 0FO  CONST_09  H2   CAL  CAA  OAF    0.00   0.0  0
 0FO  CONST_10  H3   CAK  CAL  CAA  180.00   0.0  0
 0FO  CONST_11  H4   CAI  CAB  CAA  180.00   0.0  0
 0FO  Var_01    CAA  CAB  CAC  CAD    0.10  30.0  1
 0FO  Var_02    CAL  CAA  OAF  CAE  179.63  30.0  1
 0FO  Var_03    CAB  CAC  CAD  CAE   -0.20  30.0  1
 0FO  Var_04    CAC  CAD  CAE  OAF    0.04  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
 0FO  plan-1  CAD  0.020
 0FO  plan-1  CAE  0.020
 0FO  plan-1  OAG  0.020
 0FO  plan-1  OAF  0.020
 0FO  plan-2  OAF  0.020
 0FO  plan-2  CAA  0.020
 0FO  plan-2  CAL  0.020
 0FO  plan-2  CAK  0.020
 0FO  plan-2  CAJ  0.020
 0FO  plan-2  BR1  0.020
 0FO  plan-2  CAI  0.020
 0FO  plan-2  CAB  0.020
 0FO  plan-2  CAC  0.020
 0FO  plan-2  H2   0.020
 0FO  plan-2  H3   0.020
 0FO  plan-2  H4   0.020

