# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 16 04:21:07 2020
#   Inital geometry file: a 97 line input string
#   Ligand name: tridecylboronic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCCCCCB(O)O
#
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
 B0S  B0S  'tridecylboronic acid     '  ligand  45  16  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_B0S
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
 B0S  C1   C  CH3   0  -0.662   -9.4337   0.2678   0.0027
 B0S  C2   C  CH2   0  -0.419   -8.1583  -0.5622  -0.0478
 B0S  C3   C  CH2   0  -0.406   -6.8976   0.2940  -0.0222
 B0S  C4   C  CH2   0  -0.412   -5.6107  -0.5203  -0.0659
 B0S  C5   C  CH2   0  -0.411   -4.3546   0.3422  -0.0404
 B0S  C6   C  CH2   0  -0.412   -3.0642  -0.4674  -0.0735
 B0S  C7   C  CH2   0  -0.412   -1.8116   0.4000  -0.0489
 B0S  C8   C  CH2   0  -0.412   -0.5178  -0.4046  -0.0669
 B0S  C9   C  CH2   0  -0.412    0.7311   0.4683  -0.0455
 B0S  C10  C  CH2   0  -0.412    2.0288  -0.3304  -0.0439
 B0S  C11  C  CH2   0  -0.403    3.2736   0.5481  -0.0271
 B0S  C12  C  CH2   0  -0.422    4.5766  -0.2426  -0.0003
 B0S  C13  C  CH2   0  -0.667    5.8124   0.6540   0.0081
 B0S  B1   B  B     0   0.527    7.2167  -0.0669   0.0680
 B0S  O2   O  OH1   0  -0.631    7.2658  -1.4097   0.3056
 B0S  O3   O  OH1   0  -0.635    8.3288   0.7101  -0.1100
 B0S  H1   H  HCH3  0   0.225  -10.3258  -0.3594  -0.0179
 B0S  H2   H  HCH3  0   0.215   -9.4745   0.8694   0.9130
 B0S  H3   H  HCH3  0   0.215   -9.4913   0.9523  -0.8460
 B0S  H4   H  HCH2  0   0.210   -8.1393  -1.2585   0.7964
 B0S  H5   H  HCH2  0   0.210   -8.1571  -1.1810  -0.9507
 B0S  H6   H  HCH2  0   0.206   -6.9166   0.9897  -0.8689
 B0S  H7   H  HCH2  0   0.205   -6.9025   0.9168   0.8798
 B0S  H8   H  HCH2  0   0.206   -5.5911  -1.2144   0.7819
 B0S  H9   H  HCH2  0   0.206   -5.6049  -1.1438  -0.9673
 B0S  H10  H  HCH2  0   0.206   -4.3720   1.0323  -0.8915
 B0S  H11  H  HCH2  0   0.206   -4.3649   0.9702   0.8577
 B0S  H12  H  HCH2  0   0.206   -3.0455  -1.1555   0.7792
 B0S  H13  H  HCH2  0   0.206   -3.0524  -1.0971  -0.9704
 B0S  H14  H  HCH2  0   0.206   -1.8266   1.0824  -0.9063
 B0S  H15  H  HCH2  0   0.206   -1.8294   1.0363   0.8434
 B0S  H16  H  HCH2  0   0.206   -0.5008  -1.0834   0.7934
 B0S  H17  H  HCH2  0   0.206   -0.4990  -1.0440  -0.9568
 B0S  H18  H  HCH2  0   0.206    0.7188   1.1393  -0.9119
 B0S  H19  H  HCH2  0   0.205    0.7046   1.1162   0.8381
 B0S  H20  H  HCH2  0   0.205    2.0428  -0.9969   0.8261
 B0S  H21  H  HCH2  0   0.205    2.0561  -0.9826  -0.9243
 B0S  H22  H  HCH2  0   0.203    3.2653   1.2053  -0.9045
 B0S  H23  H  HCH2  0   0.203    3.2366   1.2113   0.8451
 B0S  H24  H  HCH2  0   0.207    4.5788  -0.8934   0.8798
 B0S  H25  H  HCH2  0   0.206    4.6067  -0.9115  -0.8670
 B0S  H26  H  HCH2  0   0.228    5.7903   1.3130  -0.8684
 B0S  H27  H  HCH2  0   0.231    5.7521   1.3405   0.8632
 B0S  H28  H  HOH1  0   0.479    8.1476  -1.7922   0.3541
 B0S  H29  H  HOH1  0   0.477    9.1729   0.2514  -0.0531

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
 B0S  O3   B1   single  1.368  0.020  1.368
 B0S  B1   O2   single  1.365  0.020  1.365
 B0S  B1   C13  single  1.580  0.020  1.580
 B0S  C13  C12  single  1.527  0.020  1.527
 B0S  C12  C11  single  1.524  0.020  1.524
 B0S  C11  C10  single  1.524  0.020  1.524
 B0S  C10  C9   single  1.524  0.020  1.524
 B0S  C9   C8   single  1.524  0.020  1.524
 B0S  C8   C7   single  1.524  0.020  1.524
 B0S  C6   C7   single  1.524  0.020  1.524
 B0S  C6   C5   single  1.524  0.020  1.524
 B0S  C4   C5   single  1.524  0.020  1.524
 B0S  C4   C3   single  1.523  0.020  1.523
 B0S  C2   C3   single  1.524  0.020  1.524
 B0S  C2   C1   single  1.523  0.020  1.523
 B0S  C1   H1   single  0.970  0.020  1.090
 B0S  C1   H2   single  0.970  0.020  1.090
 B0S  C1   H3   single  0.970  0.020  1.090
 B0S  C2   H4   single  0.970  0.020  1.090
 B0S  C2   H5   single  0.970  0.020  1.090
 B0S  C3   H6   single  0.970  0.020  1.090
 B0S  C3   H7   single  0.970  0.020  1.090
 B0S  C4   H8   single  0.970  0.020  1.090
 B0S  C4   H9   single  0.970  0.020  1.090
 B0S  C5   H10  single  0.970  0.020  1.090
 B0S  C5   H11  single  0.970  0.020  1.090
 B0S  C6   H12  single  0.970  0.020  1.090
 B0S  C6   H13  single  0.970  0.020  1.090
 B0S  C7   H14  single  0.970  0.020  1.090
 B0S  C7   H15  single  0.970  0.020  1.090
 B0S  C8   H16  single  0.970  0.020  1.090
 B0S  C8   H17  single  0.970  0.020  1.090
 B0S  C9   H18  single  0.970  0.020  1.090
 B0S  C9   H19  single  0.970  0.020  1.090
 B0S  C10  H20  single  0.970  0.020  1.090
 B0S  C10  H21  single  0.970  0.020  1.090
 B0S  C11  H22  single  0.970  0.020  1.090
 B0S  C11  H23  single  0.970  0.020  1.090
 B0S  C12  H24  single  0.970  0.020  1.090
 B0S  C12  H25  single  0.970  0.020  1.090
 B0S  C13  H26  single  0.970  0.020  1.090
 B0S  C13  H27  single  0.970  0.020  1.090
 B0S  O2   H28  single  0.850  0.020  0.980
 B0S  O3   H29  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
 B0S  H3   C1   H2   107.50  3.000
 B0S  H3   C1   H1   107.62  3.000
 B0S  H2   C1   H1   107.59  3.000
 B0S  H3   C1   C2   111.11  3.000
 B0S  H2   C1   C2   111.06  3.000
 B0S  H1   C1   C2   111.78  3.000
 B0S  H5   C2   H4   106.05  3.000
 B0S  H5   C2   C3   109.30  3.000
 B0S  H4   C2   C3   109.28  3.000
 B0S  H5   C2   C1   109.66  3.000
 B0S  H4   C2   C1   109.62  3.000
 B0S  C3   C2   C1   112.71  3.000
 B0S  H7   C3   H6   105.96  3.000
 B0S  H7   C3   C4   109.33  3.000
 B0S  H6   C3   C4   109.37  3.000
 B0S  H7   C3   C2   109.23  3.000
 B0S  H6   C3   C2   109.23  3.000
 B0S  C4   C3   C2   113.45  3.000
 B0S  H9   C4   H8   106.01  3.000
 B0S  H9   C4   C5   109.35  3.000
 B0S  H8   C4   C5   109.31  3.000
 B0S  H9   C4   C3   109.40  3.000
 B0S  H8   C4   C3   109.36  3.000
 B0S  C5   C4   C3   113.16  3.000
 B0S  H11  C5   H10  105.98  3.000
 B0S  H11  C5   C6   109.28  3.000
 B0S  H10  C5   C6   109.34  3.000
 B0S  H11  C5   C4   109.28  3.000
 B0S  H10  C5   C4   109.29  3.000
 B0S  C6   C5   C4   113.39  3.000
 B0S  H13  C6   H12  106.01  3.000
 B0S  H13  C6   C7   109.36  3.000
 B0S  H12  C6   C7   109.32  3.000
 B0S  H13  C6   C5   109.40  3.000
 B0S  H12  C6   C5   109.34  3.000
 B0S  C7   C6   C5   113.16  3.000
 B0S  H15  C7   H14  105.98  3.000
 B0S  H15  C7   C8   109.27  3.000
 B0S  H14  C7   C8   109.35  3.000
 B0S  H15  C7   C6   109.28  3.000
 B0S  H14  C7   C6   109.30  3.000
 B0S  C8   C7   C6   113.40  3.000
 B0S  H17  C8   H16  106.01  3.000
 B0S  H17  C8   C9   109.36  3.000
 B0S  H16  C8   C9   109.33  3.000
 B0S  H17  C8   C7   109.40  3.000
 B0S  H16  C8   C7   109.33  3.000
 B0S  C9   C8   C7   113.16  3.000
 B0S  H19  C9   H18  105.97  3.000
 B0S  H19  C9   C10  109.25  3.000
 B0S  H18  C9   C10  109.35  3.000
 B0S  H19  C9   C8   109.27  3.000
 B0S  H18  C9   C8   109.29  3.000
 B0S  C10  C9   C8   113.44  3.000
 B0S  H21  C10  H20  106.00  3.000
 B0S  H21  C10  C11  109.36  3.000
 B0S  H20  C10  C11  109.35  3.000
 B0S  H21  C10  C9   109.41  3.000
 B0S  H20  C10  C9   109.30  3.000
 B0S  C11  C10  C9   113.17  3.000
 B0S  H23  C11  H22  105.89  3.000
 B0S  H23  C11  C12  109.19  3.000
 B0S  H22  C11  C12  109.36  3.000
 B0S  H23  C11  C10  109.26  3.000
 B0S  H22  C11  C10  109.31  3.000
 B0S  C12  C11  C10  113.54  3.000
 B0S  H25  C12  H24  105.85  3.000
 B0S  H25  C12  C13  109.93  3.000
 B0S  H24  C12  C13  110.07  3.000
 B0S  H25  C12  C11  109.05  3.000
 B0S  H24  C12  C11  108.92  3.000
 B0S  C13  C12  C11  112.79  3.000
 B0S  H27  C13  H26  104.21  3.000
 B0S  H27  C13  B1   107.73  3.000
 B0S  H26  C13  B1   108.81  3.000
 B0S  H27  C13  C12  109.09  3.000
 B0S  H26  C13  C12  109.40  3.000
 B0S  B1   C13  C12  116.85  3.000
 B0S  O3   B1   O2   123.52  3.000
 B0S  O2   B1   C13  119.19  3.000
 B0S  O3   B1   C13  117.29  3.000
 B0S  H28  O2   B1   115.65  3.000
 B0S  H29  O3   B1   115.76  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
 B0S  Var_01  C4   C3   C2   C1   179.74  30.0  3
 B0S  Var_02  C5   C4   C3   C2   179.99  30.0  1
 B0S  Var_03  C6   C5   C4   C3   179.57  30.0  3
 B0S  Var_04  C7   C6   C5   C4   179.96  30.0  1
 B0S  Var_05  C8   C7   C6   C5   179.39  30.0  3
 B0S  Var_06  C9   C8   C7   C6   179.86  30.0  1
 B0S  Var_07  C10  C9   C8   C7   179.20  30.0  1
 B0S  Var_08  C11  C10  C9   C8   179.81  30.0  1
 B0S  Var_09  C12  C11  C10  C9   178.97  30.0  1
 B0S  Var_10  C13  C12  C11  C10  179.67  30.0  1
 B0S  Var_11  B1   C13  C12  C11  178.68  30.0  1
 B0S  Var_12  O3   B1   C13  C12  171.19  30.0  2
 B0S  Var_13  H1   C1   C2   C3   179.91  30.0  3

