# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr  7 03:59:38 2020
#   Inital geometry file: a 105 line input string
#   Ligand name: 4-[(E)-[(4-fluorophenyl)imino](4-hydroxyphenyl)methyl]benzene-1,3-diol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1ccc(cc1)C(=Nc2ccc(F)cc2)c3ccc(O)cc3O
#
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
 5J2  5J2  4-[(E)-[(4-fluorophenyl)imino](4-hydroxyphenyl)methyl]benzene-1,3-diol  ligand  38  24  .  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_5J2
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
 5J2  O01  O  OH1   0  -0.626  -2.2648   4.6030  -0.2900
 5J2  C02  C  CR6   0   0.357  -1.5477   3.4696  -0.2026
 5J2  C03  C  CR16  0  -0.326  -1.6828   2.5375  -1.2310
 5J2  C04  C  CR16  0  -0.241  -0.9734   1.3525  -1.1849
 5J2  C05  C  CR6   0  -0.047  -0.1044   1.0778  -0.1312
 5J2  C06  C  C     0   0.353   0.6255  -0.2138  -0.0921
 5J2  C07  C  CR6   0  -0.153   2.0855  -0.2086  -0.1036
 5J2  C08  C  CR16  0  -0.294   2.8117   0.9772  -0.2876
 5J2  C09  C  CR16  0  -0.356   4.1862   1.0123  -0.2801
 5J2  C10  C  CR6   0   0.384   4.8941  -0.1789  -0.0813
 5J2  O11  O  OH1   0  -0.620   6.2315  -0.1066  -0.0673
 5J2  C12  C  CR16  0  -0.489   4.2151  -1.3775   0.0823
 5J2  C13  C  CR6   0   0.389   2.8222  -1.4091   0.0590
 5J2  O14  O  OH1   0  -0.630   2.2279  -2.5881   0.1932
 5J2  N15  N  N     0  -0.602   0.0203  -1.3509  -0.0715
 5J2  C16  C  CR6   0   0.249  -1.3692  -1.4841   0.0404
 5J2  C17  C  CR16  0  -0.284  -2.0389  -2.2752  -0.8907
 5J2  C18  C  CR16  0  -0.408  -3.4088  -2.4718  -0.8016
 5J2  C19  C  CR6   0   0.513  -4.0961  -1.8878   0.2442
 5J2  F20  F  F     0  -0.319  -5.4239  -2.0771   0.3421
 5J2  C21  C  CR16  0  -0.408  -3.4568  -1.1219   1.1999
 5J2  C22  C  CR16  0  -0.248  -2.0899  -0.9210   1.0935
 5J2  C23  C  CR16  0  -0.249   0.0325   2.0183   0.8846
 5J2  C24  C  CR16  0  -0.373  -0.6866   3.2019   0.8594
 5J2  H1   H  HOH1  0   0.477  -2.0941   5.1746   0.4674
 5J2  H2   H  HCR6  0   0.268  -2.3449   2.7463  -2.0619
 5J2  H3   H  HCR6  0   0.262  -1.0909   0.6376  -1.9892
 5J2  H4   H  HCR6  0   0.270   2.2767   1.9025  -0.4524
 5J2  H5   H  HCR6  0   0.266   4.7172   1.9431  -0.4279
 5J2  H6   H  HOH1  0   0.480   6.6195  -0.9747   0.0936
 5J2  H7   H  HCR6  0   0.278   4.7585  -2.3059   0.2205
 5J2  H8   H  HOH1  0   0.477   1.2442  -2.4273   0.0977
 5J2  H9   H  HCR6  0   0.269  -1.4833  -2.7294  -1.7008
 5J2  H10  H  HCR6  0   0.280  -3.9296  -3.0742  -1.5343
 5J2  H11  H  HCR6  0   0.280  -4.0140  -0.6870   2.0191
 5J2  H12  H  HCR6  0   0.275  -1.5820  -0.3323   1.8456
 5J2  H13  H  HCR6  0   0.269   0.6978   1.8250   1.7170
 5J2  H14  H  HCR6  0   0.277  -0.5732   3.9159   1.6670

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
 5J2  O01  C02  single    1.344  0.020  1.344
 5J2  C09  C08  aromatic  1.375  0.020  1.375
 5J2  C09  C10  aromatic  1.400  0.020  1.400
 5J2  C03  C02  aromatic  1.395  0.020  1.395
 5J2  C03  C04  aromatic  1.382  0.020  1.382
 5J2  O11  C10  single    1.339  0.020  1.339
 5J2  C02  C24  aromatic  1.393  0.020  1.393
 5J2  C08  C07  aromatic  1.403  0.020  1.403
 5J2  C10  C12  aromatic  1.387  0.020  1.387
 5J2  C04  C05  aromatic  1.393  0.020  1.393
 5J2  C24  C23  aromatic  1.385  0.020  1.385
 5J2  C05  C23  aromatic  1.391  0.020  1.391
 5J2  C05  C06  single    1.484  0.020  1.484
 5J2  C07  C06  single    1.460  0.020  1.460
 5J2  C07  C13  aromatic  1.418  0.020  1.418
 5J2  C12  C13  aromatic  1.393  0.020  1.393
 5J2  C06  N15  double    1.288  0.020  1.288
 5J2  C13  O14  single    1.327  0.020  1.327
 5J2  N15  C16  single    1.400  0.020  1.400
 5J2  C16  C17  aromatic  1.393  0.020  1.393
 5J2  C16  C22  aromatic  1.395  0.020  1.395
 5J2  C17  C18  aromatic  1.387  0.020  1.387
 5J2  C22  C21  aromatic  1.386  0.020  1.386
 5J2  C18  C19  aromatic  1.381  0.020  1.381
 5J2  C21  C19  aromatic  1.381  0.020  1.381
 5J2  C19  F20  single    1.345  0.020  1.345
 5J2  O01  H1   single    0.850  0.020  0.980
 5J2  C03  H2   single    0.930  0.020  1.080
 5J2  C04  H3   single    0.930  0.020  1.080
 5J2  C08  H4   single    0.930  0.020  1.080
 5J2  C09  H5   single    0.930  0.020  1.080
 5J2  O11  H6   single    0.850  0.020  0.980
 5J2  C12  H7   single    0.930  0.020  1.080
 5J2  O14  H8   single    0.850  0.020  0.980
 5J2  C17  H9   single    0.930  0.020  1.080
 5J2  C18  H10  single    0.930  0.020  1.080
 5J2  C21  H11  single    0.930  0.020  1.080
 5J2  C22  H12  single    0.930  0.020  1.080
 5J2  C23  H13  single    0.930  0.020  1.080
 5J2  C24  H14  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
 5J2  H1   O01  C02  110.76  3.000
 5J2  C24  C02  C03  119.58  3.000
 5J2  C24  C02  O01  122.78  3.000
 5J2  C03  C02  O01  117.64  3.000
 5J2  H2   C03  C04  120.33  3.000
 5J2  H2   C03  C02  119.75  3.000
 5J2  C04  C03  C02  119.92  3.000
 5J2  H3   C04  C05  119.96  3.000
 5J2  H3   C04  C03  119.06  3.000
 5J2  C05  C04  C03  120.97  3.000
 5J2  C23  C05  C06  121.39  3.000
 5J2  C06  C05  C04  119.89  3.000
 5J2  C23  C05  C04  118.71  3.000
 5J2  N15  C06  C07  118.23  3.000
 5J2  N15  C06  C05  122.52  3.000
 5J2  C07  C06  C05  119.24  3.000
 5J2  C13  C07  C08  117.51  3.000
 5J2  C13  C07  C06  121.04  3.000
 5J2  C08  C07  C06  121.45  3.000
 5J2  H4   C08  C09  118.26  3.000
 5J2  H4   C08  C07  119.15  3.000
 5J2  C09  C08  C07  122.58  3.000
 5J2  H5   C09  C10  120.22  3.000
 5J2  H5   C09  C08  120.80  3.000
 5J2  C10  C09  C08  118.98  3.000
 5J2  C12  C10  O11  122.28  3.000
 5J2  C12  C10  C09  120.30  3.000
 5J2  O11  C10  C09  117.42  3.000
 5J2  H6   O11  C10  110.79  3.000
 5J2  H7   C12  C13  118.92  3.000
 5J2  H7   C12  C10  120.62  3.000
 5J2  C13  C12  C10  120.46  3.000
 5J2  O14  C13  C12  117.78  3.000
 5J2  O14  C13  C07  122.08  3.000
 5J2  C12  C13  C07  120.14  3.000
 5J2  H8   O14  C13  106.72  3.000
 5J2  C16  N15  C06  123.46  3.000
 5J2  C22  C16  C17  119.04  3.000
 5J2  C22  C16  N15  122.32  3.000
 5J2  C17  C16  N15  118.53  3.000
 5J2  H9   C17  C18  119.72  3.000
 5J2  H9   C17  C16  119.45  3.000
 5J2  C18  C17  C16  120.82  3.000
 5J2  H10  C18  C19  120.58  3.000
 5J2  H10  C18  C17  120.72  3.000
 5J2  C19  C18  C17  118.70  3.000
 5J2  C21  C19  F20  118.99  3.000
 5J2  F20  C19  C18  119.14  3.000
 5J2  C21  C19  C18  121.87  3.000
 5J2  H11  C21  C22  120.52  3.000
 5J2  H11  C21  C19  120.55  3.000
 5J2  C22  C21  C19  118.93  3.000
 5J2  H12  C22  C21  119.25  3.000
 5J2  H12  C22  C16  120.14  3.000
 5J2  C21  C22  C16  120.61  3.000
 5J2  H13  C23  C24  119.04  3.000
 5J2  H13  C23  C05  120.07  3.000
 5J2  C24  C23  C05  120.89  3.000
 5J2  H14  C24  C23  119.68  3.000
 5J2  H14  C24  C02  120.40  3.000
 5J2  C23  C24  C02  119.93  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
 5J2  CONST_01  C05  C04  C03  C02    0.00   0.0  0
 5J2  CONST_02  C05  C23  C24  C02    0.00   0.0  0
 5J2  CONST_03  C23  C24  C02  C03    0.00   0.0  0
 5J2  CONST_04  C23  C05  C04  C03    0.00   0.0  0
 5J2  CONST_05  C24  C02  C03  C04    0.00   0.0  0
 5J2  CONST_06  C24  C23  C05  C04    0.00   0.0  0
 5J2  CONST_07  C10  C09  C08  C07    0.00   0.0  0
 5J2  CONST_08  C10  C12  C13  C07    0.00   0.0  0
 5J2  CONST_09  C12  C10  C09  C08    0.00   0.0  0
 5J2  CONST_10  C12  C13  C07  C08    0.00   0.0  0
 5J2  CONST_11  C13  C07  C08  C09    0.00   0.0  0
 5J2  CONST_12  C13  C12  C10  C09    0.00   0.0  0
 5J2  CONST_13  C19  C18  C17  C16    0.00   0.0  0
 5J2  CONST_14  C19  C21  C22  C16    0.00   0.0  0
 5J2  CONST_15  C21  C22  C16  C17    0.00   0.0  0
 5J2  CONST_16  C21  C19  C18  C17    0.00   0.0  0
 5J2  CONST_17  C22  C16  C17  C18    0.00   0.0  0
 5J2  CONST_18  C22  C21  C19  C18    0.00   0.0  0
 5J2  CONST_19  C04  C03  C02  O01  180.00   0.0  0
 5J2  CONST_20  C23  C24  C02  O01  180.00   0.0  0
 5J2  CONST_21  C06  C05  C04  C03  180.00   0.0  0
 5J2  CONST_22  C24  C23  C05  C06  180.00   0.0  0
 5J2  CONST_23  C09  C08  C07  C06  180.00   0.0  0
 5J2  CONST_24  C12  C13  C07  C06  180.00   0.0  0
 5J2  CONST_25  O11  C10  C09  C08  180.00   0.0  0
 5J2  CONST_26  O14  C13  C07  C08  180.00   0.0  0
 5J2  CONST_27  O14  C13  C12  C10  180.00   0.0  0
 5J2  CONST_28  C13  C12  C10  O11  180.00   0.0  0
 5J2  CONST_29  C18  C17  C16  N15  180.00   0.0  0
 5J2  CONST_30  C21  C22  C16  N15  180.00   0.0  0
 5J2  CONST_31  F20  C19  C18  C17  180.00   0.0  0
 5J2  CONST_32  C22  C21  C19  F20  180.00   0.0  0
 5J2  CONST_33  H3   C04  C03  C02  180.00   0.0  0
 5J2  CONST_34  H13  C23  C24  C02  180.00   0.0  0
 5J2  CONST_35  H14  C24  C02  C03  180.00   0.0  0
 5J2  CONST_36  H2   C03  C04  C05  180.00   0.0  0
 5J2  CONST_37  H5   C09  C08  C07  180.00   0.0  0
 5J2  CONST_38  H7   C12  C13  C07  180.00   0.0  0
 5J2  CONST_39  H4   C08  C09  C10  180.00   0.0  0
 5J2  CONST_40  H10  C18  C17  C16  180.00   0.0  0
 5J2  CONST_41  H11  C21  C22  C16  180.00   0.0  0
 5J2  CONST_42  H12  C22  C16  C17  180.00   0.0  0
 5J2  CONST_43  H9   C17  C18  C19  180.00   0.0  0
 5J2  Var_01    C07  C06  C05  C04  119.60  30.0  2
 5J2  Var_02    C08  C07  C06  C05   -6.58  30.0  3
 5J2  Var_03    C17  C16  N15  C06  128.17  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
 5J2  plan-1  O01  0.020
 5J2  plan-1  C02  0.020
 5J2  plan-1  C03  0.020
 5J2  plan-1  C04  0.020
 5J2  plan-1  C05  0.020
 5J2  plan-1  C06  0.020
 5J2  plan-1  C23  0.020
 5J2  plan-1  C24  0.020
 5J2  plan-1  H2   0.020
 5J2  plan-1  H3   0.020
 5J2  plan-1  H13  0.020
 5J2  plan-1  H14  0.020
 5J2  plan-2  C06  0.020
 5J2  plan-2  C07  0.020
 5J2  plan-2  C08  0.020
 5J2  plan-2  C09  0.020
 5J2  plan-2  C10  0.020
 5J2  plan-2  O11  0.020
 5J2  plan-2  C12  0.020
 5J2  plan-2  C13  0.020
 5J2  plan-2  O14  0.020
 5J2  plan-2  H4   0.020
 5J2  plan-2  H5   0.020
 5J2  plan-2  H7   0.020
 5J2  plan-3  N15  0.020
 5J2  plan-3  C16  0.020
 5J2  plan-3  C17  0.020
 5J2  plan-3  C18  0.020
 5J2  plan-3  C19  0.020
 5J2  plan-3  F20  0.020
 5J2  plan-3  C21  0.020
 5J2  plan-3  C22  0.020
 5J2  plan-3  H9   0.020
 5J2  plan-3  H10  0.020
 5J2  plan-3  H11  0.020
 5J2  plan-3  H12  0.020
 5J2  plan-4  C05  0.020
 5J2  plan-4  C06  0.020
 5J2  plan-4  C07  0.020
 5J2  plan-4  N15  0.020
 5J2  plan-4  C16  0.020

