# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 30 12:42:42 2020
#   Inital geometry file: a 59 line input string
#   Ligand name: 2-hydroxyethyl hydrogen phenylboronate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OCCOB(O)c1ccccc1
#
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
 QFP  QFP  '2-hydroxyethyl hydrogen phenylboronate'  ligand  23  12  .  2022-07-22  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_QFP
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
 QFP  C4   C  CR16  0  -0.327  -1.2433   1.0930   0.0413
 QFP  C5   C  CR16  0  -0.236  -3.5491  -0.4444   0.0177
 QFP  C8   C  CR16  0  -0.233  -2.4864   1.7094   0.0436
 QFP  C10  C  CH2   0  -0.172   2.6952  -0.6777  -0.2124
 QFP  C9   C  CR16  0  -0.270  -3.6438   0.9407   0.0304
 QFP  C2   C  CR16  0  -0.326  -2.3013  -1.0525   0.0223
 QFP  C1   C  CR6   0  -0.105  -1.1231  -0.3004   0.0338
 QFP  B3   B  B     0   0.555   0.2933  -0.9799   0.0374
 QFP  O6   O  O2    0  -0.456   1.3641  -0.1934  -0.2252
 QFP  O7   O  OH1   0  -0.631   0.4893  -2.3030   0.2885
 QFP  C11  C  CH2   0  -0.177   3.6468   0.4556  -0.4984
 QFP  O12  O  OH1   0  -0.671   3.5852   1.3947   0.5496
 QFP  H1   H  HCR6  0   0.253  -0.3540   1.7108   0.0504
 QFP  H2   H  HCR6  0   0.256  -4.4450  -1.0516   0.0029
 QFP  H3   H  HCR6  0   0.255  -2.5543   2.7897   0.0547
 QFP  H4   H  HCH2  0   0.221   2.9364  -1.1280   0.7560
 QFP  H5   H  HCH2  0   0.224   2.8396  -1.4471  -0.9766
 QFP  H6   H  HCR6  0   0.259  -4.6151   1.4189   0.0291
 QFP  H7   H  HCR6  0   0.237  -2.2646  -2.1364   0.0065
 QFP  H8   H  HOH1  0   0.484  -0.3092  -2.7885   0.5111
 QFP  H9   H  HCH2  0   0.201   4.6496   0.0214  -0.6018
 QFP  H10  H  HCH2  0   0.202   3.3947   0.9070  -1.4666
 QFP  H11  H  HOH1  0   0.455   4.1478   2.1386   0.3183

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
 QFP  C11  O12  single    1.409  0.020  1.409
 QFP  C11  C10  single    1.507  0.020  1.507
 QFP  O7   B3   single    1.361  0.020  1.361
 QFP  C10  O6   single    1.416  0.020  1.416
 QFP  B3   O6   single    1.354  0.020  1.354
 QFP  B3   C1   single    1.571  0.020  1.571
 QFP  C2   C1   aromatic  1.398  0.020  1.398
 QFP  C2   C5   aromatic  1.388  0.020  1.388
 QFP  C1   C4   aromatic  1.399  0.020  1.399
 QFP  C5   C9   aromatic  1.388  0.020  1.388
 QFP  C4   C8   aromatic  1.388  0.020  1.388
 QFP  C9   C8   aromatic  1.389  0.020  1.389
 QFP  C4   H1   single    0.930  0.020  1.080
 QFP  C5   H2   single    0.930  0.020  1.080
 QFP  C8   H3   single    0.930  0.020  1.080
 QFP  C10  H4   single    0.970  0.020  1.090
 QFP  C10  H5   single    0.970  0.020  1.090
 QFP  C9   H6   single    0.930  0.020  1.080
 QFP  C2   H7   single    0.930  0.020  1.080
 QFP  O7   H8   single    0.850  0.020  0.980
 QFP  C11  H9   single    0.970  0.020  1.090
 QFP  C11  H10  single    0.970  0.020  1.090
 QFP  O12  H11  single    0.850  0.020  0.980

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
 QFP  H1   C4   C1   119.85  3.000
 QFP  H1   C4   C8   118.84  3.000
 QFP  C1   C4   C8   121.31  3.000
 QFP  H2   C5   C2   119.89  3.000
 QFP  H2   C5   C9   120.23  3.000
 QFP  C2   C5   C9   119.88  3.000
 QFP  H3   C8   C9   120.00  3.000
 QFP  H3   C8   C4   119.97  3.000
 QFP  C9   C8   C4   120.03  3.000
 QFP  H5   C10  H4   107.42  3.000
 QFP  H5   C10  C11  108.24  3.000
 QFP  H4   C10  C11  109.76  3.000
 QFP  H5   C10  O6   110.99  3.000
 QFP  H4   C10  O6   110.83  3.000
 QFP  C11  C10  O6   109.54  3.000
 QFP  H6   C9   C8   120.20  3.000
 QFP  H6   C9   C5   120.12  3.000
 QFP  C8   C9   C5   119.69  3.000
 QFP  H7   C2   C1   120.62  3.000
 QFP  H7   C2   C5   117.91  3.000
 QFP  C1   C2   C5   121.47  3.000
 QFP  B3   C1   C2   121.82  3.000
 QFP  C2   C1   C4   117.62  3.000
 QFP  B3   C1   C4   120.56  3.000
 QFP  O7   B3   O6   119.12  3.000
 QFP  O6   B3   C1   117.47  3.000
 QFP  O7   B3   C1   123.42  3.000
 QFP  B3   O6   C10  122.87  3.000
 QFP  H8   O7   B3   114.49  3.000
 QFP  H10  C11  H9   106.82  3.000
 QFP  H10  C11  O12  111.84  3.000
 QFP  H9   C11  O12  111.95  3.000
 QFP  H10  C11  C10  109.37  3.000
 QFP  H9   C11  C10  107.29  3.000
 QFP  O12  C11  C10  109.42  3.000
 QFP  H11  O12  C11  108.14  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
 QFP  CONST_01  C5   C2   C1   C4      0.00   0.0  0
 QFP  CONST_02  C5   C9   C8   C4      0.00   0.0  0
 QFP  CONST_03  C2   C1   C4   C8      0.00   0.0  0
 QFP  CONST_04  C2   C5   C9   C8      0.00   0.0  0
 QFP  CONST_05  C1   C2   C5   C9      0.00   0.0  0
 QFP  CONST_06  C1   C4   C8   C9      0.00   0.0  0
 QFP  CONST_07  B3   C1   C2   C5    180.00   0.0  0
 QFP  CONST_08  B3   C1   C4   C8    180.00   0.0  0
 QFP  CONST_09  H7   C2   C1   C4    180.00   0.0  0
 QFP  CONST_10  H6   C9   C8   C4    180.00   0.0  0
 QFP  CONST_11  H3   C8   C9   C5    180.00   0.0  0
 QFP  CONST_12  H2   C5   C9   C8    180.00   0.0  0
 QFP  CONST_13  H1   C4   C8   C9    180.00   0.0  0
 QFP  Var_01    O7   B3   C1   C4    166.88  30.0  2
 QFP  Var_02    C1   B3   O6   C10   178.08  30.0  1
 QFP  Var_03    C11  C10  O6   B3   -178.11  30.0  1
 QFP  Var_04    O12  C11  C10  O6     65.15  30.0  1

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
 QFP  plan-1  C4  0.020
 QFP  plan-1  C5  0.020
 QFP  plan-1  C8  0.020
 QFP  plan-1  C9  0.020
 QFP  plan-1  C2  0.020
 QFP  plan-1  C1  0.020
 QFP  plan-1  B3  0.020
 QFP  plan-1  H1  0.020
 QFP  plan-1  H2  0.020
 QFP  plan-1  H3  0.020
 QFP  plan-1  H6  0.020
 QFP  plan-1  H7  0.020

