# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  1 18:00:23 2020
#   Inital geometry file: a 64 line input string
#   Ligand name: 5-[2,3-bis(chloranyl)phenyl]furan-2-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)c1oc(cc1)c2cccc(Cl)c2Cl
#
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
 E0T  E0T  '5-[2,3-bis(chloranyl)phenyl]furan-2-carboxylic acid'  ligand  22  16  .  2021-08-09  2021-08-09  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_E0T
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
 E0T  C10  C   CR16  0  -0.236   2.6044  -2.2946   0.5886
 E0T  C04  C   CR5   0   0.229  -2.8383  -0.3042  -0.1248
 E0T  C05  C   CR15  0  -0.287  -2.8828  -1.4286  -0.8900
 E0T  C06  C   CR15  0  -0.352  -1.5495  -1.8918  -0.9795
 E0T  C07  C   CR5   0   0.384  -0.7923  -1.0104  -0.2630
 E0T  C08  C   CR6   0   0.082   0.6384  -1.0049   0.0235
 E0T  C09  C   CR16  0  -0.310   1.2475  -2.2215   0.3289
 E0T  C11  C   CR16  0  -0.224   3.3794  -1.1478   0.5586
 E0T  C12  C   CR6   0   0.021   2.7898   0.0688   0.2518
 E0T  C14  C   CR6   0  -0.065   1.4277   0.1487  -0.0237
 E0T  O01  O   OH1   0  -0.591  -3.4877   1.5809   1.0580
 E0T  O03  O   O     0  -0.437  -5.0648   0.4055  -0.0215
 E0T  O16  O   O     0  -0.406  -1.5701  -0.0506   0.2571
 E0T  CL1  CL  CL    0  -0.088   3.7715   1.4825   0.2008
 E0T  CL2  CL  CL    0  -0.086   0.7471   1.6611  -0.4766
 E0T  H1   H   HCR6  0   0.281   3.0603  -3.2446   0.8293
 E0T  H2   H   HCR5  0   0.285  -3.7600  -1.8672  -1.3366
 E0T  H3   H   HCR5  0   0.282  -1.1904  -2.7539  -1.5175
 E0T  H4   H   HCR6  0   0.276   0.6389  -3.1144   0.3783
 E0T  H5   H   HCR6  0   0.295   4.4390  -1.1928   0.7684
 E0T  H6   H   HOH1  0   0.493  -4.2340   2.1444   1.3121
 E0T  C02  C   C     0   0.453  -3.9140   0.5847   0.2990

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
 E0T  C10  C09  aromatic  1.384  0.020  1.384
 E0T  C10  C11  aromatic  1.384  0.020  1.384
 E0T  C09  C08  aromatic  1.394  0.020  1.394
 E0T  O03  C02  double    1.208  0.020  1.208
 E0T  C11  C12  aromatic  1.386  0.020  1.386
 E0T  C02  O01  single    1.323  0.020  1.323
 E0T  C02  C04  single    1.458  0.020  1.458
 E0T  O16  C04  aromatic  1.349  0.020  1.349
 E0T  O16  C07  aromatic  1.340  0.020  1.340
 E0T  C08  C07  single    1.459  0.020  1.459
 E0T  C08  C14  aromatic  1.399  0.020  1.399
 E0T  C12  C14  aromatic  1.392  0.020  1.392
 E0T  C12  CL1  single    1.722  0.020  1.722
 E0T  C04  C05  aromatic  1.361  0.020  1.361
 E0T  C07  C06  aromatic  1.365  0.020  1.365
 E0T  C14  CL2  single    1.719  0.020  1.719
 E0T  C05  C06  aromatic  1.414  0.020  1.414
 E0T  C10  H1   single    0.930  0.020  1.080
 E0T  C05  H2   single    0.930  0.020  1.080
 E0T  C06  H3   single    0.930  0.020  1.080
 E0T  C09  H4   single    0.930  0.020  1.080
 E0T  C11  H5   single    0.930  0.020  1.080
 E0T  O01  H6   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
 E0T  H1   C10  C11  119.79  3.000
 E0T  H1   C10  C09  120.12  3.000
 E0T  C11  C10  C09  120.08  3.000
 E0T  O16  C04  C05  110.20  3.000
 E0T  C05  C04  C02  130.01  3.000
 E0T  O16  C04  C02  119.79  3.000
 E0T  H2   C05  C06  127.43  3.000
 E0T  H2   C05  C04  126.58  3.000
 E0T  C06  C05  C04  105.99  3.000
 E0T  H3   C06  C07  126.42  3.000
 E0T  H3   C06  C05  127.42  3.000
 E0T  C07  C06  C05  106.16  3.000
 E0T  O16  C07  C08  119.35  3.000
 E0T  C08  C07  C06  130.50  3.000
 E0T  O16  C07  C06  110.12  3.000
 E0T  C14  C08  C09  118.73  3.000
 E0T  C14  C08  C07  123.36  3.000
 E0T  C09  C08  C07  117.90  3.000
 E0T  H4   C09  C08  118.98  3.000
 E0T  H4   C09  C10  119.98  3.000
 E0T  C08  C09  C10  121.04  3.000
 E0T  H5   C11  C12  119.76  3.000
 E0T  H5   C11  C10  120.66  3.000
 E0T  C12  C11  C10  119.58  3.000
 E0T  CL1  C12  C14  120.32  3.000
 E0T  CL1  C12  C11  118.98  3.000
 E0T  C14  C12  C11  120.69  3.000
 E0T  CL2  C14  C12  119.35  3.000
 E0T  CL2  C14  C08  120.74  3.000
 E0T  C12  C14  C08  119.88  3.000
 E0T  H6   O01  C02  109.89  3.000
 E0T  C07  O16  C04  107.53  3.000
 E0T  O03  C02  O01  124.82  3.000
 E0T  O01  C02  C04  112.83  3.000
 E0T  O03  C02  C04  122.36  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
 E0T  CONST_01  C07  C08  C09  C10  180.00   0.0  0
 E0T  CONST_02  C14  C08  C09  C10    0.00   0.0  0
 E0T  CONST_03  C14  C12  C11  C10    0.00   0.0  0
 E0T  CONST_04  C08  C07  O16  C04  180.00   0.0  0
 E0T  CONST_05  C06  C07  O16  C04    0.00   0.0  0
 E0T  CONST_06  C07  C06  C05  C04    0.00   0.0  0
 E0T  CONST_07  C07  O16  C04  C05    0.00   0.0  0
 E0T  CONST_08  O16  C07  C06  C05    0.00   0.0  0
 E0T  CONST_09  C08  C07  C06  C05  180.00   0.0  0
 E0T  CONST_12  O16  C04  C05  C06    0.00   0.0  0
 E0T  CONST_13  C12  C14  C08  C07  180.00   0.0  0
 E0T  CONST_14  C11  C10  C09  C08    0.00   0.0  0
 E0T  CONST_15  C11  C12  C14  C08    0.00   0.0  0
 E0T  CONST_16  C12  C11  C10  C09    0.00   0.0  0
 E0T  CONST_18  C12  C14  C08  C09    0.00   0.0  0
 E0T  CONST_20  CL1  C12  C11  C10  180.00   0.0  0
 E0T  CONST_21  C07  O16  C04  C02  180.00   0.0  0
 E0T  CONST_22  C06  C05  C04  C02  180.00   0.0  0
 E0T  CONST_23  CL2  C14  C08  C07    0.00   0.0  0
 E0T  CONST_24  CL1  C12  C14  C08  180.00   0.0  0
 E0T  CONST_25  CL2  C14  C08  C09  180.00   0.0  0
 E0T  CONST_26  CL2  C14  C12  C11  180.00   0.0  0
 E0T  CONST_27  H3   C06  C05  C04  180.00   0.0  0
 E0T  CONST_28  H4   C09  C08  C07    0.00   0.0  0
 E0T  CONST_29  H2   C05  C06  C07  180.00   0.0  0
 E0T  CONST_30  H1   C10  C09  C08  180.00   0.0  0
 E0T  CONST_31  H5   C11  C10  C09  180.00   0.0  0
 E0T  CONST_32  H6   O01  C02  C04  180.00   0.0  0
 E0T  Var_01    O03  C02  C04  C05   -0.55  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
 E0T  plan-1  C04  0.020
 E0T  plan-1  C05  0.020
 E0T  plan-1  C06  0.020
 E0T  plan-1  C07  0.020
 E0T  plan-1  C08  0.020
 E0T  plan-1  O16  0.020
 E0T  plan-1  H2   0.020
 E0T  plan-1  H3   0.020
 E0T  plan-1  C02  0.020
 E0T  plan-2  C10  0.020
 E0T  plan-2  C07  0.020
 E0T  plan-2  C08  0.020
 E0T  plan-2  C09  0.020
 E0T  plan-2  C11  0.020
 E0T  plan-2  C12  0.020
 E0T  plan-2  C14  0.020
 E0T  plan-2  CL1  0.020
 E0T  plan-2  CL2  0.020
 E0T  plan-2  H1   0.020
 E0T  plan-2  H4   0.020
 E0T  plan-2  H5   0.020
 E0T  plan-3  C04  0.020
 E0T  plan-3  O01  0.020
 E0T  plan-3  O03  0.020
 E0T  plan-3  H6   0.020
 E0T  plan-3  C02  0.020

