# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Jul 20 20:03:21 2021
#   Inital geometry file: a 72 line input string
#   Ligand name: 5-[(2,3-dichlorophenoxy)methyl]furan-2-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)c1oc(COc2cccc(Cl)c2Cl)cc1
#
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
 2JY  2JY  '5-[(2,3-dichlorophenoxy)methyl]furan-2-carboxylic acid'  ligand  26  18  .  2021-08-04  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_2JY
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
 2JY  C01  C   CR16  0  -0.241  -16.3182  11.7432  17.8413
 2JY  C02  C   CR16  0  -0.250  -16.4978  11.1616  16.5997
 2JY  C03  C   CR6   0   0.008  -15.7990  10.0013  16.2965
 2JY  C04  C   CR6   0  -0.127  -14.9318   9.4325  17.2176
 2JY  C05  C   CR6   0   0.478  -14.7550  10.0280  18.4734
 2JY  C06  C   CR16  0  -0.385  -15.4576  11.1883  18.7781
 2JY  CL1  CL  CL    0  -0.094  -16.0156   9.2666  14.7536
 2JY  CL2  CL  CL    0  -0.075  -14.0603   7.9978  16.8507
 2JY  O09  O   O2    0  -0.454  -13.9040   9.4088  19.3024
 2JY  C10  C   CH2   0  -0.299  -13.6110  10.0221  20.5499
 2JY  C11  C   CR5   0   0.369  -12.6096   9.1788  21.2391
 2JY  O12  O   O     0  -0.409  -11.3923   9.0732  20.6869
 2JY  C13  C   CR5   0   0.244  -10.6554   8.2752  21.4855
 2JY  C14  C   CR15  0  -0.285  -11.3910   7.8714  22.5560
 2JY  C15  C   CR15  0  -0.355  -12.6703   8.4612  22.3918
 2JY  C16  C   C     0   0.441   -9.2833   8.0133  21.0605
 2JY  O17  O   OH1   0  -0.591   -8.6562   7.2252  21.9210
 2JY  O18  O   O     0  -0.438   -8.7947   8.4619  20.0529
 2JY  H1   H   HCR6  0   0.279  -16.8569  12.6472  18.0898
 2JY  H2   H   HCR6  0   0.286  -17.1697  11.5963  15.8737
 2JY  H3   H   HCR6  0   0.300  -15.3503  11.6671  19.7414
 2JY  H4   H   HCH2  0   0.268  -13.2252  11.0358  20.3953
 2JY  H5   H   HCH2  0   0.270  -14.5016  10.0904  21.1801
 2JY  H6   H   HCR5  0   0.284  -11.0667   7.2312  23.3600
 2JY  H7   H   HCR5  0   0.282  -13.5255   8.3652  23.0405
 2JY  H8   H   HOH1  0   0.493   -7.7510   7.0560  21.6199

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
 2JY  CL1  C03  single    1.723  0.020  1.723
 2JY  C03  C02  aromatic  1.388  0.020  1.388
 2JY  C03  C04  aromatic  1.387  0.020  1.387
 2JY  C02  C01  aromatic  1.383  0.020  1.383
 2JY  CL2  C04  single    1.718  0.020  1.718
 2JY  C04  C05  aromatic  1.401  0.020  1.401
 2JY  C01  C06  aromatic  1.388  0.020  1.388
 2JY  C05  C06  aromatic  1.390  0.020  1.390
 2JY  C05  O09  single    1.340  0.020  1.340
 2JY  O09  C10  single    1.421  0.020  1.421
 2JY  O18  C16  double    1.206  0.020  1.206
 2JY  O12  C11  aromatic  1.341  0.020  1.341
 2JY  O12  C13  aromatic  1.348  0.020  1.348
 2JY  C10  C11  single    1.479  0.020  1.479
 2JY  C16  O17  single    1.325  0.020  1.325
 2JY  C16  C13  single    1.460  0.020  1.460
 2JY  C11  C15  aromatic  1.359  0.020  1.359
 2JY  C13  C14  aromatic  1.360  0.020  1.360
 2JY  C15  C14  aromatic  1.418  0.020  1.418
 2JY  C01  H1   single    0.930  0.020  1.080
 2JY  C02  H2   single    0.930  0.020  1.080
 2JY  C06  H3   single    0.930  0.020  1.080
 2JY  C10  H4   single    0.970  0.020  1.090
 2JY  C10  H5   single    0.970  0.020  1.090
 2JY  C14  H6   single    0.930  0.020  1.080
 2JY  C15  H7   single    0.930  0.020  1.080
 2JY  O17  H8   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
 2JY  H1   C01  C06  119.21  3.000
 2JY  H1   C01  C02  119.56  3.000
 2JY  C06  C01  C02  121.23  3.000
 2JY  H2   C02  C03  120.18  3.000
 2JY  H2   C02  C01  120.99  3.000
 2JY  C03  C02  C01  118.83  3.000
 2JY  CL1  C03  C04  119.90  3.000
 2JY  C04  C03  C02  120.84  3.000
 2JY  CL1  C03  C02  119.27  3.000
 2JY  CL2  C04  C05  118.83  3.000
 2JY  C05  C04  C03  119.98  3.000
 2JY  CL2  C04  C03  121.18  3.000
 2JY  O09  C05  C06  124.83  3.000
 2JY  O09  C05  C04  116.00  3.000
 2JY  C06  C05  C04  119.17  3.000
 2JY  H3   C06  C05  120.98  3.000
 2JY  H3   C06  C01  119.07  3.000
 2JY  C05  C06  C01  119.94  3.000
 2JY  C10  O09  C05  118.35  3.000
 2JY  H5   C10  H4   108.09  3.000
 2JY  H5   C10  C11  108.57  3.000
 2JY  H4   C10  C11  110.78  3.000
 2JY  H5   C10  O09  111.41  3.000
 2JY  H4   C10  O09  110.38  3.000
 2JY  C11  C10  O09  107.61  3.000
 2JY  C15  C11  O12  110.38  3.000
 2JY  C15  C11  C10  131.75  3.000
 2JY  O12  C11  C10  117.87  3.000
 2JY  C13  O12  C11  107.39  3.000
 2JY  C16  C13  C14  133.16  3.000
 2JY  C14  C13  O12  110.26  3.000
 2JY  C16  C13  O12  116.58  3.000
 2JY  H6   C14  C15  127.21  3.000
 2JY  H6   C14  C13  126.92  3.000
 2JY  C15  C14  C13  105.86  3.000
 2JY  H7   C15  C14  127.52  3.000
 2JY  H7   C15  C11  126.37  3.000
 2JY  C14  C15  C11  106.11  3.000
 2JY  O18  C16  O17  124.90  3.000
 2JY  O17  C16  C13  111.26  3.000
 2JY  O18  C16  C13  123.85  3.000
 2JY  H8   O17  C16  110.14  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
 2JY  CONST_01  C04  C03  C02  C01     0.00   0.0  0
 2JY  CONST_02  C04  C05  C06  C01     0.00   0.0  0
 2JY  CONST_03  C05  C04  C03  C02     0.00   0.0  0
 2JY  CONST_04  C05  C06  C01  C02     0.00   0.0  0
 2JY  CONST_05  C06  C01  C02  C03     0.00   0.0  0
 2JY  CONST_06  C06  C05  C04  C03     0.00   0.0  0
 2JY  CONST_07  C14  C13  O12  C11     0.00   0.0  0
 2JY  CONST_08  C13  C14  C15  C11     0.00   0.0  0
 2JY  CONST_09  C14  C15  C11  O12     0.00   0.0  0
 2JY  CONST_10  C15  C14  C13  O12     0.00   0.0  0
 2JY  CONST_11  C15  C11  O12  C13     0.00   0.0  0
 2JY  CONST_12  CL1  C03  C02  C01   180.00   0.0  0
 2JY  CONST_13  O09  C05  C06  C01   180.00   0.0  0
 2JY  CONST_14  CL2  C04  C03  C02   180.00   0.0  0
 2JY  CONST_15  O09  C05  C04  C03   180.00   0.0  0
 2JY  CONST_16  CL1  C03  C04  C05   180.00   0.0  0
 2JY  CONST_17  CL2  C04  C05  C06   180.00   0.0  0
 2JY  CONST_18  C13  O12  C11  C10   180.00   0.0  0
 2JY  CONST_19  C14  C15  C11  C10   180.00   0.0  0
 2JY  CONST_20  C16  C13  O12  C11   180.00   0.0  0
 2JY  CONST_21  C16  C13  C14  C15   180.00   0.0  0
 2JY  CONST_22  H3   C06  C01  C02   180.00   0.0  0
 2JY  CONST_23  H1   C01  C02  C03   180.00   0.0  0
 2JY  CONST_24  H2   C02  C03  C04   180.00   0.0  0
 2JY  CONST_25  H6   C14  C15  C11   180.00   0.0  0
 2JY  CONST_26  H7   C15  C11  O12   180.00   0.0  0
 2JY  CONST_27  H8   O17  C16  C13   180.00   0.0  0
 2JY  Var_01    C11  C10  O09  C05  -177.39  30.0  3
 2JY  Var_02    O12  C11  C10  O09    65.47  30.0  2
 2JY  Var_03    O18  C16  C13  O12    -0.29  30.0  2

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
 2JY  plan-1  C10  0.020
 2JY  plan-1  C11  0.020
 2JY  plan-1  O12  0.020
 2JY  plan-1  C13  0.020
 2JY  plan-1  C14  0.020
 2JY  plan-1  C15  0.020
 2JY  plan-1  C16  0.020
 2JY  plan-1  H6   0.020
 2JY  plan-1  H7   0.020
 2JY  plan-2  C01  0.020
 2JY  plan-2  C02  0.020
 2JY  plan-2  C03  0.020
 2JY  plan-2  C04  0.020
 2JY  plan-2  C05  0.020
 2JY  plan-2  C06  0.020
 2JY  plan-2  CL1  0.020
 2JY  plan-2  CL2  0.020
 2JY  plan-2  O09  0.020
 2JY  plan-2  H1   0.020
 2JY  plan-2  H2   0.020
 2JY  plan-2  H3   0.020
 2JY  plan-3  C13  0.020
 2JY  plan-3  C16  0.020
 2JY  plan-3  O17  0.020
 2JY  plan-3  O18  0.020
 2JY  plan-3  H8   0.020

