# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 13 22:19:23 2020
#   Inital geometry file: a 79 line input string
#   Ligand name: 3-fluoro-3'-[(E)-(hydroxyimino)methyl][1,1'-biphenyl]-4,4'-diol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O/N=C/c1cc(ccc1O)c2ccc(O)c(F)c2
#
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
 7G2  7G2  3-fluoro-3'-[(E)-(hydroxyimino)methyl][1,1'-biphenyl]-4,4'-diol  ligand  28  18  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_7G2
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
 7G2  O01  O  OH1   0  -0.626   5.5130   0.1393  -0.0352
 7G2  C02  C  CR6   0   0.213   4.1831  -0.0531   0.0020
 7G2  C03  C  CR16  0  -0.328   3.6517  -1.2399  -0.4893
 7G2  C04  C  CR16  0  -0.314   2.2856  -1.4685  -0.4632
 7G2  C05  C  CR6   0   0.090   1.3985  -0.5258   0.0569
 7G2  C06  C  CR6   0   0.093  -0.0542  -0.7764   0.0860
 7G2  C07  C  CR16  0  -0.386  -0.9699   0.2476  -0.1177
 7G2  C08  C  CR6   0  -0.061  -2.3475   0.0304  -0.0928
 7G2  C09  C  C1    0   0.007  -3.2308   1.1638  -0.3263
 7G2  N10  N  N     0  -0.189  -4.4948   1.0162  -0.3147
 7G2  O11  O  OH1   0  -0.536  -5.1860   2.1608  -0.5463
 7G2  C12  C  CR6   0   0.340  -2.8329  -1.2698   0.1429
 7G2  O13  O  OH1   0  -0.631  -4.1365  -1.5601   0.1794
 7G2  C14  C  CR16  0  -0.328  -1.9209  -2.3033   0.3471
 7G2  C15  C  CR16  0  -0.303  -0.5618  -2.0581   0.3205
 7G2  C16  C  CR16  0  -0.475   1.9300   0.6664   0.5511
 7G2  C17  C  CR6   0   0.461   3.2884   0.8810   0.5143
 7G2  F18  F  F     0  -0.323   3.7911   2.0329   1.0020
 7G2  H1   H  HOH1  0   0.477   5.7528   1.0041   0.3171
 7G2  H2   H  HCR6  0   0.277   4.3199  -1.9838  -0.9047
 7G2  H3   H  HCR6  0   0.259   1.9101  -2.3952  -0.8770
 7G2  H4   H  HCR6  0   0.260  -0.6165   1.2515  -0.3251
 7G2  H5   H  H     0   0.264  -2.7734   2.1357  -0.5101
 7G2  H6   H  HOH1  0   0.482  -6.1126   1.8991  -0.5095
 7G2  H7   H  HOH1  0   0.469  -4.6556  -0.7446   0.0141
 7G2  H8   H  HCR6  0   0.269  -2.2898  -3.3031   0.5382
 7G2  H9   H  HCR6  0   0.261   0.1170  -2.8816   0.5038
 7G2  H10  H  HCR6  0   0.278   1.2936   1.4260   0.9884

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
 7G2  O01  C02  single    1.344  0.020  1.344
 7G2  C03  C02  aromatic  1.390  0.020  1.390
 7G2  C03  C04  aromatic  1.385  0.020  1.385
 7G2  C02  C17  aromatic  1.391  0.020  1.391
 7G2  C04  C05  aromatic  1.395  0.020  1.395
 7G2  C17  F18  single    1.348  0.020  1.348
 7G2  C17  C16  aromatic  1.376  0.020  1.376
 7G2  C05  C16  aromatic  1.396  0.020  1.396
 7G2  C05  C06  single    1.474  0.020  1.474
 7G2  C06  C15  aromatic  1.398  0.020  1.398
 7G2  C06  C07  aromatic  1.389  0.020  1.389
 7G2  C15  C14  aromatic  1.381  0.020  1.381
 7G2  C07  C08  aromatic  1.395  0.020  1.395
 7G2  C14  C12  aromatic  1.393  0.020  1.393
 7G2  C08  C12  aromatic  1.408  0.020  1.408
 7G2  C08  C09  single    1.456  0.020  1.456
 7G2  C12  O13  single    1.336  0.020  1.336
 7G2  C09  N10  double    1.273  0.020  1.273
 7G2  N10  O11  single    1.357  0.020  1.357
 7G2  O01  H1   single    0.850  0.020  0.980
 7G2  C03  H2   single    0.930  0.020  1.080
 7G2  C04  H3   single    0.930  0.020  1.080
 7G2  C07  H4   single    0.930  0.020  1.080
 7G2  C09  H5   single    0.930  0.020  1.080
 7G2  O11  H6   single    0.850  0.020  0.980
 7G2  O13  H7   single    0.850  0.020  0.980
 7G2  C14  H8   single    0.930  0.020  1.080
 7G2  C15  H9   single    0.930  0.020  1.080
 7G2  C16  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
 7G2  H1   O01  C02  111.37  3.000
 7G2  C17  C02  C03  117.23  3.000
 7G2  C17  C02  O01  123.39  3.000
 7G2  C03  C02  O01  119.39  3.000
 7G2  H2   C03  C04  120.16  3.000
 7G2  H2   C03  C02  119.09  3.000
 7G2  C04  C03  C02  120.75  3.000
 7G2  H3   C04  C05  120.04  3.000
 7G2  H3   C04  C03  118.44  3.000
 7G2  C05  C04  C03  121.51  3.000
 7G2  C16  C05  C06  120.89  3.000
 7G2  C06  C05  C04  121.27  3.000
 7G2  C16  C05  C04  117.84  3.000
 7G2  C15  C06  C07  117.46  3.000
 7G2  C07  C06  C05  121.43  3.000
 7G2  C15  C06  C05  121.11  3.000
 7G2  H4   C07  C08  118.00  3.000
 7G2  H4   C07  C06  119.73  3.000
 7G2  C08  C07  C06  122.26  3.000
 7G2  C12  C08  C09  122.46  3.000
 7G2  C09  C08  C07  118.37  3.000
 7G2  C12  C08  C07  119.17  3.000
 7G2  H5   C09  N10  121.45  3.000
 7G2  H5   C09  C08  117.83  3.000
 7G2  N10  C09  C08  120.72  3.000
 7G2  O11  N10  C09  113.98  3.000
 7G2  H6   O11  N10  104.73  3.000
 7G2  C14  C12  O13  118.26  3.000
 7G2  O13  C12  C08  122.80  3.000
 7G2  C14  C12  C08  118.94  3.000
 7G2  H7   O13  C12  109.34  3.000
 7G2  H8   C14  C15  120.17  3.000
 7G2  H8   C14  C12  119.19  3.000
 7G2  C15  C14  C12  120.63  3.000
 7G2  H9   C15  C14  118.59  3.000
 7G2  H9   C15  C06  119.86  3.000
 7G2  C14  C15  C06  121.54  3.000
 7G2  H10  C16  C17  118.78  3.000
 7G2  H10  C16  C05  121.22  3.000
 7G2  C17  C16  C05  119.99  3.000
 7G2  F18  C17  C16  119.46  3.000
 7G2  C16  C17  C02  122.69  3.000
 7G2  F18  C17  C02  117.85  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
 7G2  CONST_01  C05  C04  C03  C02    0.00   0.0  0
 7G2  CONST_02  C05  C16  C17  C02    0.00   0.0  0
 7G2  CONST_03  C16  C17  C02  C03    0.00   0.0  0
 7G2  CONST_04  C16  C05  C04  C03    0.00   0.0  0
 7G2  CONST_05  C06  C05  C04  C03  180.00   0.0  0
 7G2  CONST_06  C17  C02  C03  C04    0.00   0.0  0
 7G2  CONST_07  C17  C16  C05  C04    0.00   0.0  0
 7G2  CONST_10  C14  C15  C06  C05  180.00   0.0  0
 7G2  CONST_11  C08  C07  C06  C05  180.00   0.0  0
 7G2  CONST_12  C17  C16  C05  C06  180.00   0.0  0
 7G2  CONST_13  C12  C14  C15  C06    0.00   0.0  0
 7G2  CONST_14  C12  C08  C07  C06    0.00   0.0  0
 7G2  CONST_16  C14  C15  C06  C07    0.00   0.0  0
 7G2  CONST_17  C14  C12  C08  C07    0.00   0.0  0
 7G2  CONST_18  C15  C06  C07  C08    0.00   0.0  0
 7G2  CONST_19  C15  C14  C12  C08    0.00   0.0  0
 7G2  CONST_21  C04  C03  C02  O01  180.00   0.0  0
 7G2  CONST_22  C16  C17  C02  O01  180.00   0.0  0
 7G2  CONST_23  F18  C17  C02  C03  180.00   0.0  0
 7G2  CONST_24  F18  C17  C16  C05  180.00   0.0  0
 7G2  CONST_25  C09  C08  C07  C06  180.00   0.0  0
 7G2  CONST_26  O13  C12  C08  C07  180.00   0.0  0
 7G2  CONST_27  C14  C12  C08  C09  180.00   0.0  0
 7G2  CONST_28  C15  C14  C12  O13  180.00   0.0  0
 7G2  CONST_29  H3   C04  C03  C02  180.00   0.0  0
 7G2  CONST_30  H10  C16  C17  C02  180.00   0.0  0
 7G2  CONST_31  H2   C03  C04  C05  180.00   0.0  0
 7G2  CONST_32  H9   C15  C06  C05    0.00   0.0  0
 7G2  CONST_33  H4   C07  C06  C05    0.00   0.0  0
 7G2  CONST_34  H8   C14  C15  C06  180.00   0.0  0
 7G2  Var_01    N10  C09  C08  C07  179.94  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
 7G2  plan-1  O01  0.020
 7G2  plan-1  C02  0.020
 7G2  plan-1  C03  0.020
 7G2  plan-1  C04  0.020
 7G2  plan-1  C05  0.020
 7G2  plan-1  C06  0.020
 7G2  plan-1  C16  0.020
 7G2  plan-1  C17  0.020
 7G2  plan-1  F18  0.020
 7G2  plan-1  H2   0.020
 7G2  plan-1  H3   0.020
 7G2  plan-1  H10  0.020
 7G2  plan-2  C05  0.020
 7G2  plan-2  C06  0.020
 7G2  plan-2  C07  0.020
 7G2  plan-2  C08  0.020
 7G2  plan-2  C09  0.020
 7G2  plan-2  C12  0.020
 7G2  plan-2  O13  0.020
 7G2  plan-2  C14  0.020
 7G2  plan-2  C15  0.020
 7G2  plan-2  H4   0.020
 7G2  plan-2  H8   0.020
 7G2  plan-2  H9   0.020
 7G2  plan-3  C08  0.020
 7G2  plan-3  C09  0.020
 7G2  plan-3  N10  0.020
 7G2  plan-3  O11  0.020
 7G2  plan-3  H5   0.020

