# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr  7 15:22:15 2020
#   Inital geometry file: a 85 line input string
#   Ligand name: 3-chloranyl-4-[4-(2-chloranyl-4-oxidanyl-phenyl)furan-3-yl]phenol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1ccc(c(Cl)c1)c2cocc2c3ccc(O)cc3Cl
#
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
 5OS  5OS  3-chloranyl-4-[4-(2-chloranyl-4-oxidanyl-phenyl)furan-3-yl]phenol  ligand  31  21  .  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_5OS
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
 5OS  O01  O   OH1   0  -0.626  -4.3723  -2.5476  -0.4096
 5OS  C02  C   CR6   0   0.350  -3.4912  -1.5417  -0.2745
 5OS  C03  C   CR16  0  -0.321  -3.3945  -0.6121  -1.3080
 5OS  C04  C   CR16  0  -0.300  -2.4897   0.4269  -1.2080
 5OS  C05  C   CR6   0   0.085  -1.6657   0.5943  -0.0942
 5OS  C06  C   CR5   0   0.017  -0.7219   1.7145  -0.0241
 5OS  C07  C   CR15  0  -0.025  -1.0396   3.0311  -0.0171
 5OS  O08  O   O     0  -0.393   0.0718   3.7878   0.0553
 5OS  C09  C   CR15  0  -0.025   1.1265   2.9515   0.0939
 5OS  C10  C   CR5   0   0.021   0.7158   1.6617   0.0455
 5OS  C11  C   CR6   0   0.086   1.5817   0.4788   0.0739
 5OS  C12  C   CR16  0  -0.303   2.3933   0.2231   1.1774
 5OS  C13  C   CR16  0  -0.365   3.2369  -0.8715   1.2358
 5OS  C14  C   CR6   0   0.345   3.2800  -1.7652   0.1688
 5OS  O15  O   OH1   0  -0.626   4.0696  -2.8525   0.1567
 5OS  C16  C   CR16  0  -0.285   2.4832  -1.5387  -0.9501
 5OS  C17  C   CR6   0  -0.113   1.6579  -0.4282  -0.9818
 5OS  CL1  CL  CL    0  -0.124   0.7329  -0.1506  -2.4197
 5OS  C19  C   CR6   0  -0.111  -1.7992  -0.3408   0.9276
 5OS  CL2  CL  CL    0  -0.123  -0.8696  -0.1691   2.3790
 5OS  C21  C   CR16  0  -0.332  -2.6877  -1.4021   0.8526
 5OS  H1   H   HOH1  0   0.478  -4.3613  -3.1176   0.3676
 5OS  H2   H   HCR6  0   0.270  -4.0193  -0.7125  -2.1862
 5OS  H3   H   HCR6  0   0.257  -2.4047   1.1327  -2.0238
 5OS  H4   H   HCR5  0   0.287  -1.9858   3.5483  -0.0401
 5OS  H5   H   HCR5  0   0.287   2.1073   3.3982   0.1385
 5OS  H6   H   HCR6  0   0.260   2.3532   0.9021   2.0188
 5OS  H7   H   HCR6  0   0.278   3.8528  -1.0326   2.1129
 5OS  H8   H   HOH1  0   0.478   4.5890  -2.9014   0.9673
 5OS  H9   H   HCR6  0   0.286   2.5227  -2.2198  -1.7902
 5OS  H10  H   HCR6  0   0.291  -2.7606  -2.1077   1.6714

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
 5OS  C07  O08  aromatic  1.347  0.020  1.347
 5OS  C07  C06  aromatic  1.354  0.020  1.354
 5OS  O08  C09  aromatic  1.347  0.020  1.347
 5OS  C06  C05  single    1.466  0.020  1.466
 5OS  C06  C10  aromatic  1.440  0.020  1.440
 5OS  C04  C05  aromatic  1.396  0.020  1.396
 5OS  C04  C03  aromatic  1.381  0.020  1.381
 5OS  C05  C19  aromatic  1.392  0.020  1.392
 5OS  C03  C02  aromatic  1.393  0.020  1.393
 5OS  C19  CL2  single    1.732  0.020  1.732
 5OS  C19  C21  aromatic  1.386  0.020  1.386
 5OS  C02  C21  aromatic  1.391  0.020  1.391
 5OS  C02  O01  single    1.344  0.020  1.344
 5OS  C09  C10  aromatic  1.354  0.020  1.354
 5OS  C10  C11  single    1.466  0.020  1.466
 5OS  CL1  C17  single    1.732  0.020  1.732
 5OS  C11  C17  aromatic  1.394  0.020  1.394
 5OS  C11  C12  aromatic  1.393  0.020  1.393
 5OS  C17  C16  aromatic  1.384  0.020  1.384
 5OS  C12  C13  aromatic  1.383  0.020  1.383
 5OS  C16  C14  aromatic  1.392  0.020  1.392
 5OS  C13  C14  aromatic  1.392  0.020  1.392
 5OS  C14  O15  single    1.344  0.020  1.344
 5OS  O01  H1   single    0.850  0.020  0.980
 5OS  C03  H2   single    0.930  0.020  1.080
 5OS  C04  H3   single    0.930  0.020  1.080
 5OS  C07  H4   single    0.930  0.020  1.080
 5OS  C09  H5   single    0.930  0.020  1.080
 5OS  C12  H6   single    0.930  0.020  1.080
 5OS  C13  H7   single    0.930  0.020  1.080
 5OS  O15  H8   single    0.850  0.020  0.980
 5OS  C16  H9   single    0.930  0.020  1.080
 5OS  C21  H10  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
 5OS  H1   O01  C02  110.74  3.000
 5OS  C21  C02  C03  119.60  3.000
 5OS  C21  C02  O01  122.35  3.000
 5OS  C03  C02  O01  118.05  3.000
 5OS  H2   C03  C04  120.43  3.000
 5OS  H2   C03  C02  119.99  3.000
 5OS  C04  C03  C02  119.57  3.000
 5OS  H3   C04  C05  118.50  3.000
 5OS  H3   C04  C03  119.17  3.000
 5OS  C05  C04  C03  122.33  3.000
 5OS  C19  C05  C06  122.68  3.000
 5OS  C19  C05  C04  116.67  3.000
 5OS  C06  C05  C04  120.65  3.000
 5OS  C10  C06  C07  105.63  3.000
 5OS  C10  C06  C05  128.08  3.000
 5OS  C07  C06  C05  126.29  3.000
 5OS  H4   C07  O08  117.12  3.000
 5OS  H4   C07  C06  132.21  3.000
 5OS  O08  C07  C06  110.66  3.000
 5OS  C09  O08  C07  107.40  3.000
 5OS  H5   C09  C10  132.19  3.000
 5OS  H5   C09  O08  117.14  3.000
 5OS  C10  C09  O08  110.66  3.000
 5OS  C11  C10  C09  126.05  3.000
 5OS  C11  C10  C06  128.31  3.000
 5OS  C09  C10  C06  105.63  3.000
 5OS  C17  C11  C12  116.65  3.000
 5OS  C12  C11  C10  120.48  3.000
 5OS  C17  C11  C10  122.86  3.000
 5OS  H6   C12  C13  119.10  3.000
 5OS  H6   C12  C11  118.63  3.000
 5OS  C13  C12  C11  122.27  3.000
 5OS  H7   C13  C14  120.48  3.000
 5OS  H7   C13  C12  119.89  3.000
 5OS  C14  C13  C12  119.63  3.000
 5OS  C16  C14  O15  117.43  3.000
 5OS  O15  C14  C13  122.98  3.000
 5OS  C16  C14  C13  119.58  3.000
 5OS  H8   O15  C14  110.49  3.000
 5OS  H9   C16  C17  120.59  3.000
 5OS  H9   C16  C14  120.04  3.000
 5OS  C17  C16  C14  119.36  3.000
 5OS  CL1  C17  C16  117.78  3.000
 5OS  C16  C17  C11  122.51  3.000
 5OS  CL1  C17  C11  119.68  3.000
 5OS  C21  C19  CL2  117.73  3.000
 5OS  C21  C19  C05  122.43  3.000
 5OS  CL2  C19  C05  119.81  3.000
 5OS  H10  C21  C19  120.06  3.000
 5OS  H10  C21  C02  120.54  3.000
 5OS  C19  C21  C02  119.40  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
 5OS  CONST_01  C05  C04  C03  C02    0.00  0.0  0
 5OS  CONST_02  C05  C19  C21  C02    0.00  0.0  0
 5OS  CONST_03  C06  C05  C04  C03  180.00  0.0  0
 5OS  CONST_04  C19  C05  C04  C03    0.00  0.0  0
 5OS  CONST_05  C19  C21  C02  C03    0.00  0.0  0
 5OS  CONST_08  C21  C19  C05  C04    0.00  0.0  0
 5OS  CONST_09  C21  C02  C03  C04    0.00  0.0  0
 5OS  CONST_10  O08  C07  C06  C05  180.00  0.0  0
 5OS  CONST_11  C09  C10  C06  C05  180.00  0.0  0
 5OS  CONST_12  C11  C10  C06  C05    0.00  0.0  0
 5OS  CONST_13  C09  O08  C07  C06    0.00  0.0  0
 5OS  CONST_14  C21  C19  C05  C06  180.00  0.0  0
 5OS  CONST_15  O08  C09  C10  C06    0.00  0.0  0
 5OS  CONST_18  C10  C09  O08  C07    0.00  0.0  0
 5OS  CONST_20  C09  C10  C06  C07    0.00  0.0  0
 5OS  CONST_21  C11  C10  C06  C07  180.00  0.0  0
 5OS  CONST_22  C10  C06  C07  O08    0.00  0.0  0
 5OS  CONST_23  C11  C10  C09  O08  180.00  0.0  0
 5OS  CONST_27  C16  C17  C11  C10  180.00  0.0  0
 5OS  CONST_28  C13  C12  C11  C10  180.00  0.0  0
 5OS  CONST_29  C14  C16  C17  C11    0.00  0.0  0
 5OS  CONST_30  C14  C13  C12  C11    0.00  0.0  0
 5OS  CONST_31  C16  C17  C11  C12    0.00  0.0  0
 5OS  CONST_32  C16  C14  C13  C12    0.00  0.0  0
 5OS  CONST_33  C17  C11  C12  C13    0.00  0.0  0
 5OS  CONST_34  C17  C16  C14  C13    0.00  0.0  0
 5OS  CONST_35  C04  C03  C02  O01  180.00  0.0  0
 5OS  CONST_36  C19  C21  C02  O01  180.00  0.0  0
 5OS  CONST_37  CL2  C19  C21  C02  180.00  0.0  0
 5OS  CONST_38  CL2  C19  C05  C04  180.00  0.0  0
 5OS  CONST_39  CL2  C19  C05  C06    0.00  0.0  0
 5OS  CONST_40  CL1  C17  C11  C10    0.00  0.0  0
 5OS  CONST_41  CL1  C17  C11  C12  180.00  0.0  0
 5OS  CONST_42  O15  C14  C13  C12  180.00  0.0  0
 5OS  CONST_43  CL1  C17  C16  C14  180.00  0.0  0
 5OS  CONST_44  C17  C16  C14  O15  180.00  0.0  0
 5OS  CONST_45  H3   C04  C03  C02  180.00  0.0  0
 5OS  CONST_46  H10  C21  C02  C03  180.00  0.0  0
 5OS  CONST_47  H4   C07  C06  C05    0.00  0.0  0
 5OS  CONST_48  H2   C03  C04  C05  180.00  0.0  0
 5OS  CONST_49  H5   C09  C10  C06  180.00  0.0  0
 5OS  CONST_50  H6   C12  C11  C10    0.00  0.0  0
 5OS  CONST_51  H9   C16  C17  C11  180.00  0.0  0
 5OS  CONST_52  H7   C13  C12  C11  180.00  0.0  0

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
 5OS  plan-1  C05  0.020
 5OS  plan-1  C06  0.020
 5OS  plan-1  C07  0.020
 5OS  plan-1  O08  0.020
 5OS  plan-1  C09  0.020
 5OS  plan-1  C10  0.020
 5OS  plan-1  C11  0.020
 5OS  plan-1  H4   0.020
 5OS  plan-1  H5   0.020
 5OS  plan-2  O01  0.020
 5OS  plan-2  C02  0.020
 5OS  plan-2  C03  0.020
 5OS  plan-2  C04  0.020
 5OS  plan-2  C05  0.020
 5OS  plan-2  C06  0.020
 5OS  plan-2  C19  0.020
 5OS  plan-2  CL2  0.020
 5OS  plan-2  C21  0.020
 5OS  plan-2  H2   0.020
 5OS  plan-2  H3   0.020
 5OS  plan-2  H10  0.020
 5OS  plan-3  C10  0.020
 5OS  plan-3  C11  0.020
 5OS  plan-3  C12  0.020
 5OS  plan-3  C13  0.020
 5OS  plan-3  C14  0.020
 5OS  plan-3  O15  0.020
 5OS  plan-3  C16  0.020
 5OS  plan-3  C17  0.020
 5OS  plan-3  CL1  0.020
 5OS  plan-3  H6   0.020
 5OS  plan-3  H7   0.020
 5OS  plan-3  H9   0.020

