# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 18 11:21:39 2020
#   Inital geometry file: a 43 line input string
#   Ligand name: butylboronic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCB(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
 BUB  BUB  'butylboronic acid        '  ligand  18  7  .  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_BUB
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
 BUB  C1    C  CH3   0  -0.663   3.4732  -0.3086  -0.0029
 BUB  C2    C  CH2   0  -0.411   2.2409   0.5856  -0.0002
 BUB  C6    C  CH2   0  -0.415   0.9355  -0.2026  -0.0121
 BUB  C9    C  CH2   0  -0.667  -0.2995   0.6944  -0.0097
 BUB  B12   B  B     0   0.528  -1.7067  -0.0240  -0.0220
 BUB  O15   O  OH1   0  -0.631  -1.7607  -1.3872  -0.0115
 BUB  O16   O  OH1   0  -0.636  -2.8151   0.7779  -0.0402
 BUB  H11   H  HCH3  0   0.224   4.3957   0.2733   0.0059
 BUB  H12   H  HCH3  0   0.214   3.4865  -0.9613   0.8723
 BUB  H13   H  HCH3  0   0.215   3.4938  -0.9462  -0.8890
 BUB  H21   H  HCH2  0   0.207   2.2607   1.2371   0.8796
 BUB  H22   H  HCH2  0   0.207   2.2681   1.2520  -0.8686
 BUB  H61   H  HCH2  0   0.206   0.9231  -0.8556  -0.8911
 BUB  H62   H  HCH2  0   0.206   0.9164  -0.8700   0.8557
 BUB  H91   H  HCH2  0   0.230  -0.2627   1.3582   0.8638
 BUB  H92   H  HCH2  0   0.229  -0.2532   1.3767  -0.8679
 BUB  HO15  H  HOH1  0   0.479  -2.6437  -1.7703  -0.0189
 BUB  HO16  H  HOH1  0   0.477  -3.6622   0.3211  -0.0412

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
 BUB  C1   C2    single  1.523  0.020  1.523
 BUB  C1   H11   single  0.970  0.020  1.090
 BUB  C1   H12   single  0.970  0.020  1.090
 BUB  C1   H13   single  0.970  0.020  1.090
 BUB  C2   C6    single  1.525  0.020  1.525
 BUB  C2   H21   single  0.970  0.020  1.090
 BUB  C2   H22   single  0.970  0.020  1.090
 BUB  C6   C9    single  1.526  0.020  1.526
 BUB  C6   H61   single  0.970  0.020  1.090
 BUB  C6   H62   single  0.970  0.020  1.090
 BUB  C9   B12   single  1.580  0.020  1.580
 BUB  C9   H91   single  0.970  0.020  1.090
 BUB  C9   H92   single  0.970  0.020  1.090
 BUB  B12  O15   single  1.364  0.020  1.364
 BUB  B12  O16   single  1.368  0.020  1.368
 BUB  O15  HO15  single  0.850  0.020  0.980
 BUB  O16  HO16  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
 BUB  H13   C1   H12  107.53  3.000
 BUB  H13   C1   H11  107.58  3.000
 BUB  H12   C1   H11  107.58  3.000
 BUB  H13   C1   C2   111.09  3.000
 BUB  H12   C1   C2   111.07  3.000
 BUB  H11   C1   C2   111.79  3.000
 BUB  H22   C2   H21  105.94  3.000
 BUB  H22   C2   C6   109.25  3.000
 BUB  H21   C2   C6   109.23  3.000
 BUB  H22   C2   C1   109.63  3.000
 BUB  H21   C2   C1   109.65  3.000
 BUB  C6    C2   C1   112.91  3.000
 BUB  H62   C6   H61  105.81  3.000
 BUB  H62   C6   C9   110.05  3.000
 BUB  H61   C6   C9   110.03  3.000
 BUB  H62   C6   C2   108.89  3.000
 BUB  H61   C6   C2   108.92  3.000
 BUB  C9    C6   C2   112.88  3.000
 BUB  H92   C9   H91  104.18  3.000
 BUB  H92   C9   B12  108.31  3.000
 BUB  H91   C9   B12  108.12  3.000
 BUB  H92   C9   C6   109.27  3.000
 BUB  H91   C9   C6   109.25  3.000
 BUB  B12   C9   C6   116.96  3.000
 BUB  O16   B12  O15  123.61  3.000
 BUB  O16   B12  C9   117.08  3.000
 BUB  O15   B12  C9   119.31  3.000
 BUB  HO15  O15  B12  115.72  3.000
 BUB  HO16  O16  B12  115.78  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
 BUB  Var_01  C9   C6   C2  C1  -179.99  30.0  3
 BUB  Var_02  B12  C9   C6  C2   179.98  30.0  3
 BUB  Var_03  O15  B12  C9  C6     1.09  30.0  3
 BUB  Var_04  H11  C1   C2  C6  -179.99  30.0  3

