# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 14 12:07:41 2020
#   Inital geometry file: a 77 line input string
#   Ligand name: {3-chloro-4-[(2-fluorophenyl)methoxy]phenyl}borinic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OBc1ccc(OCc2ccccc2F)c(Cl)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
 7N4  7N4  '{3-chloro-4-[(2-fluorophenyl)methoxy]phenyl}borinic acid'  ligand  29  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_7N4
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
 7N4  B02  B   B     0   0.266   5.3400  -0.5980  -0.0032
 7N4  O03  O   OH1   0  -0.595   5.8940  -1.8294   0.0072
 7N4  C04  C   CR6   0  -0.075   3.7945  -0.4475  -0.0007
 7N4  C05  C   CR16  0  -0.298   2.9166  -1.5331   0.0043
 7N4  C06  C   CR16  0  -0.365   1.5417  -1.3629   0.0082
 7N4  C07  C   CR6   0   0.477   0.9962  -0.0800   0.0079
 7N4  O08  O   O2    0  -0.463  -0.3102   0.1952   0.0130
 7N4  C09  C   CH2   0  -0.189  -1.2400  -0.8653   0.0100
 7N4  C10  C   CR6   0  -0.163  -2.6236  -0.2797   0.0212
 7N4  C11  C   CR16  0  -0.284  -2.8884   1.0858   0.0469
 7N4  C12  C   CR16  0  -0.254  -4.1957   1.5571   0.0584
 7N4  C13  C   CR16  0  -0.249  -5.2611   0.6695   0.0441
 7N4  C14  C   CR16  0  -0.402  -5.0216  -0.6983   0.0178
 7N4  C15  C   CR6   0   0.535  -3.7146  -1.1362   0.0071
 7N4  F16  F   F     0  -0.312  -3.4748  -2.4605  -0.0192
 7N4  C17  C   CR6   0  -0.148   1.8670   1.0156   0.0022
 7N4  CL   CL  CL    0  -0.109   1.1985   2.6118   0.0004
 7N4  C19  C   CR16  0  -0.268   3.2343   0.8341  -0.0023
 7N4  H1   H   H     0  -0.020   6.0271   0.3901  -0.0134
 7N4  H2   H   HOH1  0   0.494   6.8555  -1.8116   0.0063
 7N4  H3   H   HCR6  0   0.263   3.3046  -2.5441   0.0053
 7N4  H4   H   HCR6  0   0.294   0.9019  -2.2347   0.0116
 7N4  H5   H   HCH2  0   0.259  -1.1013  -1.4934  -0.8774
 7N4  H6   H   HCH2  0   0.259  -1.0936  -1.5059   0.8873
 7N4  H7   H   HCR6  0   0.264  -2.0715   1.7938   0.0585
 7N4  H8   H   HCR6  0   0.262  -4.3768   2.6233   0.0788
 7N4  H9   H   HCR6  0   0.268  -6.2797   1.0337   0.0534
 7N4  H10  H   HCR6  0   0.281  -5.8334  -1.4136   0.0053
 7N4  H11  H   HCR6  0   0.271   3.8802   1.7037  -0.0071

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
 7N4  O03  B02  single    1.350  0.020  1.350
 7N4  B02  C04  single    1.553  0.020  1.553
 7N4  C05  C04  aromatic  1.396  0.020  1.396
 7N4  C05  C06  aromatic  1.385  0.020  1.385
 7N4  C04  C19  aromatic  1.399  0.020  1.399
 7N4  C13  C14  aromatic  1.389  0.020  1.389
 7N4  C13  C12  aromatic  1.387  0.020  1.387
 7N4  C06  C07  aromatic  1.394  0.020  1.394
 7N4  C14  C15  aromatic  1.378  0.020  1.378
 7N4  C12  C11  aromatic  1.390  0.020  1.390
 7N4  C19  C17  aromatic  1.379  0.020  1.379
 7N4  C15  F16  single    1.346  0.020  1.346
 7N4  C15  C10  aromatic  1.387  0.020  1.387
 7N4  C11  C10  aromatic  1.391  0.020  1.391
 7N4  C07  C17  aromatic  1.400  0.020  1.400
 7N4  C07  O08  single    1.335  0.020  1.335
 7N4  C17  CL   single    1.731  0.020  1.731
 7N4  C10  C09  single    1.502  0.020  1.502
 7N4  O08  C09  single    1.410  0.020  1.410
 7N4  B02  H1   single    1.023  0.020  1.195
 7N4  O03  H2   single    0.850  0.020  0.980
 7N4  C05  H3   single    0.930  0.020  1.080
 7N4  C06  H4   single    0.930  0.020  1.080
 7N4  C09  H5   single    0.970  0.020  1.090
 7N4  C09  H6   single    0.970  0.020  1.090
 7N4  C11  H7   single    0.930  0.020  1.080
 7N4  C12  H8   single    0.930  0.020  1.080
 7N4  C13  H9   single    0.930  0.020  1.080
 7N4  C14  H10  single    0.930  0.020  1.080
 7N4  C19  H11  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
 7N4  H1   B02  C04  119.25  3.000
 7N4  H1   B02  O03  120.96  3.000
 7N4  C04  B02  O03  119.78  3.000
 7N4  H2   O03  B02  113.16  3.000
 7N4  C19  C04  C05  117.43  3.000
 7N4  C19  C04  B02  119.17  3.000
 7N4  C05  C04  B02  123.40  3.000
 7N4  H3   C05  C06  118.06  3.000
 7N4  H3   C05  C04  120.04  3.000
 7N4  C06  C05  C04  121.90  3.000
 7N4  H4   C06  C07  120.69  3.000
 7N4  H4   C06  C05  119.21  3.000
 7N4  C07  C06  C05  120.09  3.000
 7N4  C17  C07  O08  116.58  3.000
 7N4  O08  C07  C06  124.93  3.000
 7N4  C17  C07  C06  118.49  3.000
 7N4  C09  O08  C07  119.34  3.000
 7N4  H6   C09  H5   107.23  3.000
 7N4  H6   C09  C10  110.18  3.000
 7N4  H5   C09  C10  110.24  3.000
 7N4  H6   C09  O08  110.47  3.000
 7N4  H5   C09  O08  110.44  3.000
 7N4  C10  C09  O08  108.30  3.000
 7N4  C15  C10  C11  117.17  3.000
 7N4  C11  C10  C09  123.92  3.000
 7N4  C15  C10  C09  118.92  3.000
 7N4  H7   C11  C12  119.25  3.000
 7N4  H7   C11  C10  119.95  3.000
 7N4  C12  C11  C10  120.80  3.000
 7N4  H8   C12  C13  120.17  3.000
 7N4  H8   C12  C11  119.47  3.000
 7N4  C13  C12  C11  120.37  3.000
 7N4  H9   C13  C14  119.61  3.000
 7N4  H9   C13  C12  120.52  3.000
 7N4  C14  C13  C12  119.87  3.000
 7N4  H10  C14  C15  120.08  3.000
 7N4  H10  C14  C13  121.46  3.000
 7N4  C15  C14  C13  118.46  3.000
 7N4  F16  C15  C14  118.79  3.000
 7N4  F16  C15  C10  117.88  3.000
 7N4  C14  C15  C10  123.33  3.000
 7N4  C19  C17  CL   120.29  3.000
 7N4  CL   C17  C07  118.80  3.000
 7N4  C19  C17  C07  120.92  3.000
 7N4  H11  C19  C17  119.04  3.000
 7N4  H11  C19  C04  119.79  3.000
 7N4  C17  C19  C04  121.17  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
 7N4  CONST_01  C07  C06  C05  C04    0.00   0.0  0
 7N4  CONST_02  C07  C17  C19  C04    0.00   0.0  0
 7N4  CONST_03  C17  C19  C04  C05    0.00   0.0  0
 7N4  CONST_04  C17  C07  C06  C05    0.00   0.0  0
 7N4  CONST_05  C19  C04  C05  C06    0.00   0.0  0
 7N4  CONST_06  C19  C17  C07  C06    0.00   0.0  0
 7N4  CONST_07  C13  C14  C15  C10    0.00   0.0  0
 7N4  CONST_08  C13  C12  C11  C10    0.00   0.0  0
 7N4  CONST_09  C14  C13  C12  C11    0.00   0.0  0
 7N4  CONST_10  C14  C15  C10  C11    0.00   0.0  0
 7N4  CONST_11  C15  C14  C13  C12    0.00   0.0  0
 7N4  CONST_12  C15  C10  C11  C12    0.00   0.0  0
 7N4  CONST_13  C06  C05  C04  B02  180.00   0.0  0
 7N4  CONST_14  C17  C19  C04  B02  180.00   0.0  0
 7N4  CONST_15  CL   C17  C19  C04  180.00   0.0  0
 7N4  CONST_16  O08  C07  C06  C05  180.00   0.0  0
 7N4  CONST_17  CL   C17  C07  C06  180.00   0.0  0
 7N4  CONST_18  C19  C17  C07  O08  180.00   0.0  0
 7N4  CONST_19  C14  C15  C10  C09  180.00   0.0  0
 7N4  CONST_20  C12  C11  C10  C09  180.00   0.0  0
 7N4  CONST_21  F16  C15  C10  C11  180.00   0.0  0
 7N4  CONST_22  F16  C15  C14  C13  180.00   0.0  0
 7N4  CONST_23  H4   C06  C05  C04  180.00   0.0  0
 7N4  CONST_24  H11  C19  C04  C05  180.00   0.0  0
 7N4  CONST_25  H3   C05  C06  C07  180.00   0.0  0
 7N4  CONST_26  H10  C14  C15  C10  180.00   0.0  0
 7N4  CONST_27  H8   C12  C11  C10  180.00   0.0  0
 7N4  CONST_28  H9   C13  C12  C11  180.00   0.0  0
 7N4  CONST_29  H7   C11  C12  C13  180.00   0.0  0
 7N4  Var_01    C05  C04  B02  O03   -0.37  30.0  2
 7N4  Var_02    C10  C09  O08  C07  179.83  30.0  3
 7N4  Var_03    C15  C10  C09  O08  179.36  30.0  2
 7N4  Var_04    C17  C07  O08  C09  179.59  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
 7N4  plan-1  B02  0.020
 7N4  plan-1  C04  0.020
 7N4  plan-1  C05  0.020
 7N4  plan-1  C06  0.020
 7N4  plan-1  C07  0.020
 7N4  plan-1  O08  0.020
 7N4  plan-1  C17  0.020
 7N4  plan-1  CL   0.020
 7N4  plan-1  C19  0.020
 7N4  plan-1  H3   0.020
 7N4  plan-1  H4   0.020
 7N4  plan-1  H11  0.020
 7N4  plan-2  C09  0.020
 7N4  plan-2  C10  0.020
 7N4  plan-2  C11  0.020
 7N4  plan-2  C12  0.020
 7N4  plan-2  C13  0.020
 7N4  plan-2  C14  0.020
 7N4  plan-2  C15  0.020
 7N4  plan-2  F16  0.020
 7N4  plan-2  H7   0.020
 7N4  plan-2  H8   0.020
 7N4  plan-2  H9   0.020
 7N4  plan-2  H10  0.020

