# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 30 12:56:43 2020
#   Inital geometry file: a 67 line input string
#   Ligand name: 2-hydroxyethyl hydrogen (3-methoxyphenyl)boronate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cccc(c1)B(O)OCCO
#
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
 QFS  QFS  '2-hydroxyethyl hydrogen (3-methoxyphenyl)boronate'  ligand  27  14  .  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_QFS
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
 QFS  C4   C  CR16  0  -0.353  -0.3359   1.2956  -0.1983
 QFS  C5   C  CR6   0   0.397  -2.7559  -0.0687   0.0211
 QFS  C8   C  CR16  0  -0.217  -1.5342   1.9870  -0.1986
 QFS  C10  C  CH2   0  -0.172   3.4528  -0.7772  -0.3394
 QFS  C9   C  CR16  0  -0.398  -2.7495   1.3186  -0.0913
 QFS  C2   C  CR16  0  -0.420  -1.5439  -0.7615   0.0200
 QFS  C1   C  CR6   0  -0.083  -0.3243  -0.1002  -0.0874
 QFS  B3   B  B     0   0.557   1.0353  -0.8911  -0.0883
 QFS  O6   O  O2    0  -0.455   2.1649  -0.1866  -0.3371
 QFS  O7   O  OH1   0  -0.631   1.1281  -2.2281   0.1434
 QFS  C11  C  CH2   0  -0.176   4.5044   0.3004  -0.3860
 QFS  O12  O  OH1   0  -0.671   4.4501   1.0556   0.8020
 QFS  O13  O  O2    0  -0.472  -3.8698  -0.8186   0.1349
 QFS  C14  C  CH3   0  -0.436  -5.1235  -0.1667   0.1464
 QFS  H1   H  HCR6  0   0.250   0.5929   1.8442  -0.2838
 QFS  H2   H  HCR6  0   0.257  -1.5372   3.0662  -0.2833
 QFS  H3   H  HCH2  0   0.220   3.6013  -1.4004   0.5480
 QFS  H4   H  HCH2  0   0.225   3.5778  -1.4218  -1.2146
 QFS  H5   H  HCR6  0   0.281  -3.6671   1.8914  -0.0986
 QFS  H6   H  HCR6  0   0.240  -1.5941  -1.8425   0.1003
 QFS  H7   H  HOH1  0   0.486   0.2959  -2.6598   0.3525
 QFS  H8   H  HCH2  0   0.202   5.4751  -0.1954  -0.5129
 QFS  H9   H  HCH2  0   0.201   4.3490   0.9267  -1.2742
 QFS  H10  H  HOH1  0   0.455   5.1246   1.7384   0.7536
 QFS  H11  H  HCH3  0   0.259  -5.8755  -0.9440   0.2566
 QFS  H12  H  HCH3  0   0.227  -5.2147   0.5305   0.9835
 QFS  H13  H  HCH3  0   0.228  -5.3118   0.3751  -0.7844

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
 QFS  C11  O12  single    1.409  0.020  1.409
 QFS  C11  C10  single    1.506  0.020  1.506
 QFS  O7   B3   single    1.360  0.020  1.360
 QFS  C14  O13  single    1.413  0.020  1.413
 QFS  C10  O6   single    1.417  0.020  1.417
 QFS  B3   O6   single    1.354  0.020  1.354
 QFS  B3   C1   single    1.573  0.020  1.573
 QFS  C2   C1   aromatic  1.392  0.020  1.392
 QFS  C2   C5   aromatic  1.396  0.020  1.396
 QFS  O13  C5   single    1.348  0.020  1.348
 QFS  C1   C4   aromatic  1.400  0.020  1.400
 QFS  C5   C9   aromatic  1.392  0.020  1.392
 QFS  C4   C8   aromatic  1.384  0.020  1.384
 QFS  C9   C8   aromatic  1.391  0.020  1.391
 QFS  C4   H1   single    0.930  0.020  1.080
 QFS  C8   H2   single    0.930  0.020  1.080
 QFS  C10  H3   single    0.970  0.020  1.090
 QFS  C10  H4   single    0.970  0.020  1.090
 QFS  C9   H5   single    0.930  0.020  1.080
 QFS  C2   H6   single    0.930  0.020  1.080
 QFS  O7   H7   single    0.850  0.020  0.980
 QFS  C11  H8   single    0.970  0.020  1.090
 QFS  C11  H9   single    0.970  0.020  1.090
 QFS  O12  H10  single    0.850  0.020  0.980
 QFS  C14  H11  single    0.970  0.020  1.090
 QFS  C14  H12  single    0.970  0.020  1.090
 QFS  C14  H13  single    0.970  0.020  1.090

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
 QFS  H1   C4   C1   120.30  3.000
 QFS  H1   C4   C8   119.34  3.000
 QFS  C1   C4   C8   120.35  3.000
 QFS  O13  C5   C2   116.19  3.000
 QFS  O13  C5   C9   124.42  3.000
 QFS  C2   C5   C9   119.39  3.000
 QFS  H2   C8   C9   118.86  3.000
 QFS  H2   C8   C4   120.04  3.000
 QFS  C9   C8   C4   121.10  3.000
 QFS  H4   C10  H3   107.32  3.000
 QFS  H4   C10  C11  108.47  3.000
 QFS  H3   C10  C11  109.74  3.000
 QFS  H4   C10  O6   110.53  3.000
 QFS  H3   C10  O6   111.06  3.000
 QFS  C11  C10  O6   109.65  3.000
 QFS  H5   C9   C8   119.08  3.000
 QFS  H5   C9   C5   121.64  3.000
 QFS  C8   C9   C5   119.28  3.000
 QFS  H6   C2   C1   121.31  3.000
 QFS  H6   C2   C5   117.02  3.000
 QFS  C1   C2   C5   121.67  3.000
 QFS  B3   C1   C2   121.24  3.000
 QFS  C2   C1   C4   118.21  3.000
 QFS  B3   C1   C4   120.55  3.000
 QFS  O7   B3   O6   119.06  3.000
 QFS  O6   B3   C1   117.36  3.000
 QFS  O7   B3   C1   123.59  3.000
 QFS  B3   O6   C10  122.79  3.000
 QFS  H7   O7   B3   114.82  3.000
 QFS  H9   C11  H8   106.82  3.000
 QFS  H9   C11  O12  111.78  3.000
 QFS  H8   C11  O12  111.95  3.000
 QFS  H9   C11  C10  109.53  3.000
 QFS  H8   C11  C10  107.33  3.000
 QFS  O12  C11  C10  109.30  3.000
 QFS  H10  O12  C11  108.14  3.000
 QFS  C14  O13  C5   118.51  3.000
 QFS  H13  C14  H12  108.75  3.000
 QFS  H13  C14  H11  108.76  3.000
 QFS  H12  C14  H11  108.70  3.000
 QFS  H13  C14  O13  111.99  3.000
 QFS  H12  C14  O13  111.99  3.000
 QFS  H11  C14  O13  106.54  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
 QFS  CONST_01  C5   C2   C1   C4      0.00   0.0  0
 QFS  CONST_02  C5   C9   C8   C4      0.00   0.0  0
 QFS  CONST_03  C2   C1   C4   C8      0.00   0.0  0
 QFS  CONST_04  C2   C5   C9   C8      0.00   0.0  0
 QFS  CONST_05  C1   C2   C5   C9      0.00   0.0  0
 QFS  CONST_06  C1   C4   C8   C9      0.00   0.0  0
 QFS  CONST_07  B3   C1   C2   C5    180.00   0.0  0
 QFS  CONST_08  B3   C1   C4   C8    180.00   0.0  0
 QFS  CONST_09  O13  C5   C9   C8    180.00   0.0  0
 QFS  CONST_10  O13  C5   C2   C1    180.00   0.0  0
 QFS  CONST_11  H6   C2   C1   C4    180.00   0.0  0
 QFS  CONST_12  H5   C9   C8   C4    180.00   0.0  0
 QFS  CONST_13  H2   C8   C9   C5    180.00   0.0  0
 QFS  CONST_14  H1   C4   C8   C9    180.00   0.0  0
 QFS  Var_01    O7   B3   C1   C4    173.47  30.0  2
 QFS  Var_02    C1   B3   O6   C10   178.71  30.0  1
 QFS  Var_03    H11  C14  O13  C5   -179.33  30.0  3
 QFS  Var_04    C11  C10  O6   B3   -169.29  30.0  1
 QFS  Var_05    O12  C11  C10  O6     65.33  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
 QFS  plan-1  C4   0.020
 QFS  plan-1  C5   0.020
 QFS  plan-1  C8   0.020
 QFS  plan-1  C9   0.020
 QFS  plan-1  C2   0.020
 QFS  plan-1  C1   0.020
 QFS  plan-1  B3   0.020
 QFS  plan-1  O13  0.020
 QFS  plan-1  H1   0.020
 QFS  plan-1  H2   0.020
 QFS  plan-1  H5   0.020
 QFS  plan-1  H6   0.020

