# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr  5 06:47:28 2020
#   Inital geometry file: a 69 line input string
#   Ligand name: 5-(3,4-dichlorophenoxy)benzene-1,3-diol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1cc(O)cc(Oc2ccc(Cl)c(Cl)c2)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
 50Q  50Q  5-(3,4-dichlorophenoxy)benzene-1,3-diol  ligand  25  17  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_50Q
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
 50Q  C10  C   CR16  0  -0.207   2.8154  -1.7565   0.0178
 50Q  C13  C   CR6   0   0.019   1.9947   0.4917   0.0079
 50Q  C15  C   CR16  0  -0.302   0.6871   0.0261  -0.0047
 50Q  C04  C   CR6   0   0.385  -3.5660   0.1268  -1.2143
 50Q  C03  C   CR16  0  -0.519  -4.1297   0.5351  -0.0092
 50Q  C02  C   CR6   0   0.386  -3.5540   0.1336   1.1928
 50Q  O01  O   OH1   0  -0.629  -4.0587   0.4998   2.3826
 50Q  C19  C   CR16  0  -0.416  -2.4169  -0.6709   1.2014
 50Q  C09  C   CR16  0  -0.326   1.5207  -2.2354   0.0055
 50Q  C11  C   CR6   0  -0.030   3.0654  -0.3905   0.0189
 50Q  C16  C   CR6   0   0.378   0.4524  -1.3424  -0.0059
 50Q  CL6  CL  CL    0  -0.103   4.6901   0.1832   0.0335
 50Q  O17  O   O2    0  -0.510  -0.7873  -1.8876  -0.0197
 50Q  CL5  CL  CL    0  -0.091   2.2640   2.1927   0.0094
 50Q  C18  C   CR6   0   0.319  -1.8859  -1.0599  -0.0156
 50Q  C06  C   CR16  0  -0.416  -2.4284  -0.6775  -1.2291
 50Q  H10  H   HCR6  0   0.293   3.6435  -2.4514   0.0280
 50Q  H09  H   HCR6  0   0.286   1.3378  -3.3018   0.0051
 50Q  H15  H   HCR6  0   0.306  -0.1254   0.7393  -0.0130
 50Q  H01  H   HOH1  0   0.478  -4.8386   1.0539   2.2659
 50Q  H03  H   HCR6  0   0.287  -5.0149   1.1636  -0.0063
 50Q  H19  H   HCR6  0   0.280  -1.9684  -0.9870   2.1343
 50Q  H05  H   HOH1  0   0.478  -4.8603   1.0407  -2.2812
 50Q  H06  H   HCR6  0   0.280  -1.9883  -0.9979  -2.1646
 50Q  O05  O   OH1   0  -0.629  -4.0815   0.4858  -2.4016

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
 50Q  C10  C09  aromatic  1.380  0.020  1.380
 50Q  C10  C11  aromatic  1.389  0.020  1.389
 50Q  C13  C15  aromatic  1.388  0.020  1.388
 50Q  C13  C11  aromatic  1.387  0.020  1.387
 50Q  C13  CL5  single    1.722  0.020  1.722
 50Q  C15  C16  aromatic  1.389  0.020  1.389
 50Q  O01  C02  single    1.343  0.020  1.343
 50Q  C02  C03  aromatic  1.392  0.020  1.392
 50Q  C02  C19  aromatic  1.393  0.020  1.393
 50Q  C03  C04  aromatic  1.392  0.020  1.392
 50Q  C04  O05  single    1.343  0.020  1.343
 50Q  C04  C06  aromatic  1.393  0.020  1.393
 50Q  C06  C18  aromatic  1.383  0.020  1.383
 50Q  C09  C16  aromatic  1.392  0.020  1.392
 50Q  C11  CL6  single    1.723  0.020  1.723
 50Q  C16  O17  single    1.354  0.020  1.354
 50Q  O17  C18  single    1.376  0.020  1.376
 50Q  C18  C19  aromatic  1.384  0.020  1.384
 50Q  C10  H10  single    0.930  0.020  1.080
 50Q  C09  H09  single    0.930  0.020  1.080
 50Q  C15  H15  single    0.930  0.020  1.080
 50Q  O01  H01  single    0.850  0.020  0.980
 50Q  C03  H03  single    0.930  0.020  1.080
 50Q  C19  H19  single    0.930  0.020  1.080
 50Q  O05  H05  single    0.850  0.020  0.980
 50Q  C06  H06  single    0.930  0.020  1.080

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
 50Q  H10  C10  C11  119.63  3.000
 50Q  H10  C10  C09  119.70  3.000
 50Q  C11  C10  C09  120.67  3.000
 50Q  CL5  C13  C11  120.49  3.000
 50Q  CL5  C13  C15  118.59  3.000
 50Q  C11  C13  C15  120.92  3.000
 50Q  H15  C15  C16  121.54  3.000
 50Q  H15  C15  C13  119.13  3.000
 50Q  C16  C15  C13  119.33  3.000
 50Q  C06  C04  C03  120.62  3.000
 50Q  C06  C04  O05  117.27  3.000
 50Q  C03  C04  O05  122.11  3.000
 50Q  H03  C03  C02  120.13  3.000
 50Q  H03  C03  C04  120.16  3.000
 50Q  C02  C03  C04  119.71  3.000
 50Q  C19  C02  O01  117.30  3.000
 50Q  C19  C02  C03  120.64  3.000
 50Q  O01  C02  C03  122.06  3.000
 50Q  H01  O01  C02  110.70  3.000
 50Q  H19  C19  C18  121.14  3.000
 50Q  H19  C19  C02  120.82  3.000
 50Q  C18  C19  C02  118.05  3.000
 50Q  H09  C09  C16  120.16  3.000
 50Q  H09  C09  C10  120.03  3.000
 50Q  C16  C09  C10  119.81  3.000
 50Q  CL6  C11  C13  121.07  3.000
 50Q  CL6  C11  C10  119.82  3.000
 50Q  C13  C11  C10  119.11  3.000
 50Q  O17  C16  C09  116.37  3.000
 50Q  O17  C16  C15  123.47  3.000
 50Q  C09  C16  C15  120.16  3.000
 50Q  C18  O17  C16  119.26  3.000
 50Q  C06  C18  O17  118.49  3.000
 50Q  O17  C18  C19  118.57  3.000
 50Q  C06  C18  C19  122.92  3.000
 50Q  H06  C06  C18  121.13  3.000
 50Q  H06  C06  C04  120.80  3.000
 50Q  C18  C06  C04  118.07  3.000
 50Q  H05  O05  C04  110.70  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
 50Q  CONST_01  C15  C16  C09  C10    0.00   0.0  0
 50Q  CONST_02  C15  C13  C11  C10    0.00   0.0  0
 50Q  CONST_03  C09  C16  C15  C13    0.00   0.0  0
 50Q  CONST_04  C09  C10  C11  C13    0.00   0.0  0
 50Q  CONST_05  C19  C02  C03  C04    0.00   0.0  0
 50Q  CONST_06  C19  C18  C06  C04    0.00   0.0  0
 50Q  CONST_07  C18  C19  C02  C03    0.00   0.0  0
 50Q  CONST_08  C18  C06  C04  C03    0.00   0.0  0
 50Q  CONST_09  C06  C04  C03  C02    0.00   0.0  0
 50Q  CONST_10  C06  C18  C19  C02    0.00   0.0  0
 50Q  CONST_11  C16  C09  C10  C11    0.00   0.0  0
 50Q  CONST_12  C16  C15  C13  C11    0.00   0.0  0
 50Q  CONST_13  O17  C16  C09  C10  180.00   0.0  0
 50Q  CONST_14  CL5  C13  C11  C10  180.00   0.0  0
 50Q  CONST_15  O17  C16  C15  C13  180.00   0.0  0
 50Q  CONST_16  CL6  C11  C13  C15  180.00   0.0  0
 50Q  CONST_17  C02  C03  C04  O05  180.00   0.0  0
 50Q  CONST_18  C18  C06  C04  O05  180.00   0.0  0
 50Q  CONST_19  O01  C02  C03  C04  180.00   0.0  0
 50Q  CONST_20  O17  C18  C06  C04  180.00   0.0  0
 50Q  CONST_21  O17  C18  C19  C02  180.00   0.0  0
 50Q  CONST_22  C18  C19  C02  O01  180.00   0.0  0
 50Q  CONST_23  CL6  C11  C10  C09  180.00   0.0  0
 50Q  CONST_24  CL5  C13  C15  C16  180.00   0.0  0
 50Q  CONST_25  H10  C10  C11  C13  180.00   0.0  0
 50Q  CONST_26  H09  C09  C16  C15  180.00   0.0  0
 50Q  CONST_27  H19  C19  C02  C03  180.00   0.0  0
 50Q  CONST_28  H06  C06  C04  C03  180.00   0.0  0
 50Q  CONST_29  H03  C03  C02  C19  180.00   0.0  0
 50Q  CONST_30  H15  C15  C16  C09  180.00   0.0  0
 50Q  Var_01    C06  C18  O17  C16   91.75  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
 50Q  plan-1  C10  0.020
 50Q  plan-1  C13  0.020
 50Q  plan-1  C15  0.020
 50Q  plan-1  C09  0.020
 50Q  plan-1  C11  0.020
 50Q  plan-1  C16  0.020
 50Q  plan-1  CL6  0.020
 50Q  plan-1  O17  0.020
 50Q  plan-1  CL5  0.020
 50Q  plan-1  H10  0.020
 50Q  plan-1  H09  0.020
 50Q  plan-1  H15  0.020
 50Q  plan-2  C04  0.020
 50Q  plan-2  C03  0.020
 50Q  plan-2  C02  0.020
 50Q  plan-2  O01  0.020
 50Q  plan-2  C19  0.020
 50Q  plan-2  O17  0.020
 50Q  plan-2  C18  0.020
 50Q  plan-2  C06  0.020
 50Q  plan-2  H03  0.020
 50Q  plan-2  H19  0.020
 50Q  plan-2  H06  0.020
 50Q  plan-2  O05  0.020

