# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  9 15:13:15 2020
#   Inital geometry file: a 79 line input string
#   Ligand name: {2-[(3-chlorophenyl)methoxy]phenyl}boronic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OB(O)c1ccccc1OCc2cccc(Cl)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
 6C1  6C1  '{2-[(3-chlorophenyl)methoxy]phenyl}boronic acid'  ligand  30  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_6C1
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
 6C1  C4   C   CR6   0  -0.189   2.8794  -0.3677  -0.3339
 6C1  C5   C   CR16  0  -0.310   4.2111  -0.1125  -0.6521
 6C1  C6   C   CR16  0  -0.267   4.7303   1.1772  -0.6629
 6C1  C7   C   CR16  0  -0.253   3.9036   2.2373  -0.3298
 6C1  C8   C   CR16  0  -0.381   2.5755   2.0191   0.0186
 6C1  C13  C   CR16  0  -0.290  -2.3829   1.4650   1.6673
 6C1  C15  C   CR16  0  -0.226  -4.0538  -0.1915   1.1483
 6C1  O1   O   OH1   0  -0.619   1.2052  -2.0722  -1.1480
 6C1  B2   B   B     0   0.518   2.3263  -1.8372  -0.4134
 6C1  O3   O   OH1   0  -0.625   3.0525  -2.7995   0.2200
 6C1  C9   C   CR6   0   0.345   2.0705   0.7214   0.0184
 6C1  O10  O   O2    0  -0.469   0.8058   0.4166   0.3801
 6C1  C11  C   CH2   0  -0.219  -0.1208   1.4565   0.5979
 6C1  C12  C   CR6   0   0.055  -1.4798   0.8503   0.8069
 6C1  C14  C   CR16  0  -0.247  -3.6603   0.9491   1.8323
 6C1  C16  C   CR6   0  -0.018  -3.1429  -0.7977   0.2971
 6C1  CL   CL  CL    0  -0.131  -3.6120  -2.2288  -0.5656
 6C1  C18  C   CR16  0  -0.262  -1.8655  -0.2940   0.1144
 6C1  H1   H   HCR6  0   0.251   4.8594  -0.9398  -0.9166
 6C1  H2   H   HCR6  0   0.251   5.7654   1.3492  -0.9265
 6C1  H3   H   HCR6  0   0.259   4.2864   3.2499  -0.3318
 6C1  H4   H   HCR6  0   0.278   1.9608   2.8663   0.2920
 6C1  H5   H   HCR6  0   0.260  -2.0873   2.3514   2.2149
 6C1  H6   H   HCR6  0   0.280  -5.0462  -0.6003   1.2798
 6C1  H7   H   HOH1  0   0.481   0.9098  -2.9879  -1.1769
 6C1  H8   H   HOH1  0   0.482   2.7384  -3.7028   0.1085
 6C1  H9   H   HCH2  0   0.244   0.1550   2.0591   1.4706
 6C1  H10  H   HCH2  0   0.249  -0.1497   2.1315  -0.2663
 6C1  H11  H   HCR6  0   0.270  -4.3548   1.4320   2.5065
 6C1  H12  H   HCR6  0   0.283  -1.1780  -0.7913  -0.5563

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
 6C1  O3   B2   single    1.362  0.020  1.362
 6C1  B2   O1   single    1.361  0.020  1.361
 6C1  B2   C4   single    1.572  0.020  1.572
 6C1  C5   C4   aromatic  1.393  0.020  1.393
 6C1  C5   C6   aromatic  1.390  0.020  1.390
 6C1  C4   C9   aromatic  1.402  0.020  1.402
 6C1  C6   C7   aromatic  1.385  0.020  1.385
 6C1  C9   O10  single    1.350  0.020  1.350
 6C1  C9   C8   aromatic  1.393  0.020  1.393
 6C1  O10  C11  single    1.410  0.020  1.410
 6C1  C7   C8   aromatic  1.390  0.020  1.390
 6C1  C11  C12  single    1.503  0.020  1.503
 6C1  C18  C12  aromatic  1.392  0.020  1.392
 6C1  C18  C16  aromatic  1.385  0.020  1.385
 6C1  C12  C13  aromatic  1.391  0.020  1.391
 6C1  CL   C16  single    1.736  0.020  1.736
 6C1  C16  C15  aromatic  1.386  0.020  1.386
 6C1  C13  C14  aromatic  1.388  0.020  1.388
 6C1  C15  C14  aromatic  1.387  0.020  1.387
 6C1  C5   H1   single    0.930  0.020  1.080
 6C1  C6   H2   single    0.930  0.020  1.080
 6C1  C7   H3   single    0.930  0.020  1.080
 6C1  C8   H4   single    0.930  0.020  1.080
 6C1  C13  H5   single    0.930  0.020  1.080
 6C1  C15  H6   single    0.930  0.020  1.080
 6C1  O1   H7   single    0.850  0.020  0.980
 6C1  O3   H8   single    0.850  0.020  0.980
 6C1  C11  H9   single    0.970  0.020  1.090
 6C1  C11  H10  single    0.970  0.020  1.090
 6C1  C14  H11  single    0.930  0.020  1.080
 6C1  C18  H12  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
 6C1  C9   C4   B2   122.40  3.000
 6C1  C9   C4   C5   117.84  3.000
 6C1  B2   C4   C5   119.74  3.000
 6C1  H1   C5   C6   118.86  3.000
 6C1  H1   C5   C4   119.20  3.000
 6C1  C6   C5   C4   121.93  3.000
 6C1  H2   C6   C7   120.53  3.000
 6C1  H2   C6   C5   120.45  3.000
 6C1  C7   C6   C5   119.02  3.000
 6C1  H3   C7   C8   119.01  3.000
 6C1  H3   C7   C6   120.29  3.000
 6C1  C8   C7   C6   120.69  3.000
 6C1  H4   C8   C9   121.58  3.000
 6C1  H4   C8   C7   118.90  3.000
 6C1  C9   C8   C7   119.52  3.000
 6C1  H5   C13  C14  119.69  3.000
 6C1  H5   C13  C12  119.83  3.000
 6C1  C14  C13  C12  120.47  3.000
 6C1  H6   C15  C16  120.83  3.000
 6C1  H6   C15  C14  120.75  3.000
 6C1  C16  C15  C14  118.42  3.000
 6C1  H7   O1   B2   115.68  3.000
 6C1  O3   B2   O1   124.64  3.000
 6C1  O1   B2   C4   118.59  3.000
 6C1  O3   B2   C4   116.70  3.000
 6C1  H8   O3   B2   115.79  3.000
 6C1  O10  C9   C8   123.37  3.000
 6C1  C8   C9   C4   120.98  3.000
 6C1  O10  C9   C4   115.63  3.000
 6C1  C11  O10  C9   119.37  3.000
 6C1  H10  C11  H9   107.20  3.000
 6C1  H10  C11  C12  109.51  3.000
 6C1  H9   C11  C12  109.80  3.000
 6C1  H10  C11  O10  110.46  3.000
 6C1  H9   C11  O10  111.30  3.000
 6C1  C12  C11  O10  108.57  3.000
 6C1  C18  C12  C11  120.86  3.000
 6C1  C18  C12  C13  119.43  3.000
 6C1  C11  C12  C13  119.67  3.000
 6C1  H11  C14  C15  119.49  3.000
 6C1  H11  C14  C13  119.95  3.000
 6C1  C15  C14  C13  120.55  3.000
 6C1  C18  C16  CL   118.91  3.000
 6C1  CL   C16  C15  119.22  3.000
 6C1  C18  C16  C15  121.87  3.000
 6C1  H12  C18  C16  120.05  3.000
 6C1  H12  C18  C12  120.69  3.000
 6C1  C16  C18  C12  119.26  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
 6C1  CONST_01  C7   C6   C5   C4     0.00   0.0  0
 6C1  CONST_02  C7   C8   C9   C4     0.00   0.0  0
 6C1  CONST_03  C8   C9   C4   C5     0.00   0.0  0
 6C1  CONST_04  C8   C7   C6   C5     0.00   0.0  0
 6C1  CONST_05  C9   C4   C5   C6     0.00   0.0  0
 6C1  CONST_06  C9   C8   C7   C6     0.00   0.0  0
 6C1  CONST_07  C16  C18  C12  C13    0.00   0.0  0
 6C1  CONST_08  C16  C15  C14  C13    0.00   0.0  0
 6C1  CONST_09  C12  C18  C16  C15    0.00   0.0  0
 6C1  CONST_10  C12  C13  C14  C15    0.00   0.0  0
 6C1  CONST_11  C18  C12  C13  C14    0.00   0.0  0
 6C1  CONST_12  C18  C16  C15  C14    0.00   0.0  0
 6C1  CONST_13  O10  C9   C4   C5   180.00   0.0  0
 6C1  CONST_14  B2   C4   C5   C6   180.00   0.0  0
 6C1  CONST_15  O10  C9   C8   C7   180.00   0.0  0
 6C1  CONST_16  B2   C4   C9   C8   180.00   0.0  0
 6C1  CONST_17  C16  C18  C12  C11  180.00   0.0  0
 6C1  CONST_18  C14  C13  C12  C11  180.00   0.0  0
 6C1  CONST_19  CL   C16  C18  C12  180.00   0.0  0
 6C1  CONST_20  CL   C16  C15  C14  180.00   0.0  0
 6C1  CONST_21  H2   C6   C5   C4   180.00   0.0  0
 6C1  CONST_22  H4   C8   C9   C4   180.00   0.0  0
 6C1  CONST_23  H3   C7   C6   C5   180.00   0.0  0
 6C1  CONST_24  H1   C5   C6   C7   180.00   0.0  0
 6C1  CONST_25  H12  C18  C12  C13  180.00   0.0  0
 6C1  CONST_26  H6   C15  C14  C13  180.00   0.0  0
 6C1  CONST_27  H5   C13  C14  C15  180.00   0.0  0
 6C1  CONST_28  H11  C14  C13  C12  180.00   0.0  0
 6C1  Var_01    O3   B2   C4   C5    50.15  30.0  2
 6C1  Var_02    O10  C11  C12  C13  147.02  30.0  2
 6C1  Var_03    C12  C11  O10  C9   172.62  30.0  3

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
 6C1  plan-1  C4   0.020
 6C1  plan-1  C5   0.020
 6C1  plan-1  C6   0.020
 6C1  plan-1  C7   0.020
 6C1  plan-1  C8   0.020
 6C1  plan-1  B2   0.020
 6C1  plan-1  C9   0.020
 6C1  plan-1  O10  0.020
 6C1  plan-1  H1   0.020
 6C1  plan-1  H2   0.020
 6C1  plan-1  H3   0.020
 6C1  plan-1  H4   0.020
 6C1  plan-2  C13  0.020
 6C1  plan-2  C15  0.020
 6C1  plan-2  C11  0.020
 6C1  plan-2  C12  0.020
 6C1  plan-2  C14  0.020
 6C1  plan-2  C16  0.020
 6C1  plan-2  CL   0.020
 6C1  plan-2  C18  0.020
 6C1  plan-2  H5   0.020
 6C1  plan-2  H6   0.020
 6C1  plan-2  H11  0.020
 6C1  plan-2  H12  0.020

