# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 18 09:51:05 2022
#   Inital geometry file: a 49 line input string
#   Ligand name: (2S)-chloro[(2R)-5-oxo-2,5-dihydrofuran-2-yl]ethanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)[C@@H](Cl)[C@@H]1OC(=O)C=C1
#
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
 K6H  K6H  '(2S)-chloro[(2R)-5-oxo-2,5-dihydrofuran-2-yl]ethanoic acid'  ligand  15  11  .  2022-03-22  2022-03-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_K6H
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
 K6H  OAB   O   O      0  -0.563  -2.9467  -0.9924  -1.0396
 K6H  CAI   C   CR5    0   0.560  -2.2209  -0.4958  -0.2187
 K6H  OAG   O   O      0  -0.421  -0.9780  -0.9600  -0.0028
 K6H  CAE   C   CR15   0  -0.347  -2.4483   0.6485   0.6750
 K6H  CAF   C   CR15   0  -0.175  -1.3406   0.8338   1.3827
 K6H  CAK   C   CR15   0  -0.059  -0.3189  -0.1781   0.9819
 K6H  CAJ   C   CH1    0  -0.357   0.9653   0.4349   0.4586
 K6H  CLAD  CL  CL     0  -0.108   0.5973   1.3871  -1.0310
 K6H  CAH   C   C      0   0.446   2.1071  -0.5619   0.1015
 K6H  OAA   O   O      0  -0.500   1.8289  -1.7681   0.1601
 K6H  OAC   O   OC    -1  -0.716   3.2200  -0.0330  -0.0344
 K6H  HAE   H   HCR5   0   0.297  -3.3681   1.2116   0.6984
 K6H  HAK   H   HCR5   0   0.346  -0.0532  -0.8140   1.8335
 K6H  HAF   H   HCR5   0   0.323  -1.1662   1.5819   2.1424
 K6H  HAJ   H   HCH1   0   0.274   1.3319   1.1474   1.1959

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
 K6H  OAB  CAI   double  1.203  0.020  1.203
 K6H  CAI  OAG   single  1.344  0.020  1.344
 K6H  CAI  CAE   single  1.470  0.020  1.470
 K6H  OAG  CAK   single  1.420  0.020  1.420
 K6H  CAE  CAF   double  1.328  0.020  1.328
 K6H  CAF  CAK   single  1.493  0.020  1.493
 K6H  CAK  CAJ   single  1.516  0.020  1.516
 K6H  CAJ  CLAD  single  1.806  0.020  1.806
 K6H  CAJ  CAH   single  1.557  0.020  1.557
 K6H  CAH  OAA   deloc   1.239  0.020  1.239
 K6H  CAH  OAC   deloc   1.240  0.020  1.240
 K6H  CAE  HAE   single  0.930  0.020  1.080
 K6H  CAK  HAK   single  0.970  0.020  1.090
 K6H  CAF  HAF   single  0.930  0.020  1.080
 K6H  CAJ  HAJ   single  0.970  0.020  1.090

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
 K6H  CAE   CAI  OAG   108.32  3.000
 K6H  CAE   CAI  OAB   130.02  3.000
 K6H  OAG   CAI  OAB   121.66  3.000
 K6H  CAK   OAG  CAI   110.51  3.000
 K6H  HAE   CAE  CAF   128.83  3.000
 K6H  HAE   CAE  CAI   123.48  3.000
 K6H  CAF   CAE  CAI   107.69  3.000
 K6H  HAF   CAF  CAK   123.21  3.000
 K6H  HAF   CAF  CAE   127.32  3.000
 K6H  CAK   CAF  CAE   109.47  3.000
 K6H  HAK   CAK  CAJ   107.31  3.000
 K6H  HAK   CAK  CAF   110.53  3.000
 K6H  CAJ   CAK  CAF   113.47  3.000
 K6H  HAK   CAK  OAG   109.39  3.000
 K6H  CAJ   CAK  OAG   112.11  3.000
 K6H  CAF   CAK  OAG   104.00  3.000
 K6H  HAJ   CAJ  CAH   109.11  3.000
 K6H  HAJ   CAJ  CLAD  106.38  3.000
 K6H  CAH   CAJ  CLAD  107.33  3.000
 K6H  HAJ   CAJ  CAK   108.42  3.000
 K6H  CAH   CAJ  CAK   116.20  3.000
 K6H  CLAD  CAJ  CAK   108.98  3.000
 K6H  OAC   CAH  OAA   128.46  3.000
 K6H  OAC   CAH  CAJ   114.22  3.000
 K6H  OAA   CAH  CAJ   116.59  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
 K6H  Var_01  CAK  CAF  CAE  CAI  0.40  30.0  1
 K6H  Var_02  CAF  CAE  CAI  OAG  0.40  30.0  1

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 K6H  chir_01  CAK  OAG   CAF  CAJ  positiv
 K6H  chir_02  CAJ  CLAD  CAK  CAH  negativ

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
 K6H  plan-1  CAJ  0.020
 K6H  plan-1  CAH  0.020
 K6H  plan-1  OAA  0.020
 K6H  plan-1  OAC  0.020
 K6H  plan-2  OAB  0.020
 K6H  plan-2  CAI  0.020
 K6H  plan-2  OAG  0.020
 K6H  plan-2  CAE  0.020

