# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May  5 21:27:14 2020
#   Inital geometry file: a 72 line input string
#   Ligand name: 3-[7,7-bis(oxidanyl)-8-oxa-7-boranuidabicyclo[4.3.0]nona-1(6),2,4-trien-5-yl]propanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)CCc1cccc2CO[B-](O)(O)c12
#
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
 HJB  HJB  '3-[7,7-bis(oxidanyl)-8-oxa-7-boranuidabicyclo[4.3.0]nona-1(6),2,4-trien-5-yl]propanoic acid'  ligand  28  16  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_HJB
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
 HJB  C1   C  CH2    0  -0.147  -3.2707  -0.7757  -0.4771
 HJB  C2   C  CR56   0  -0.091  -2.4070   0.4347  -0.2387
 HJB  C3   C  CR16   0  -0.316  -2.7865   1.7662  -0.3509
 HJB  C4   C  CR56   0  -0.082  -1.1202   0.0530   0.1272
 HJB  C5   C  CR16   0  -0.275  -1.8408   2.7475  -0.0820
 HJB  C6   C  CR16   0  -0.301  -0.5493   2.3872   0.2913
 HJB  C7   C  CR6    0  -0.012  -0.1767   1.0467   0.3998
 HJB  B1   B  B     -1   0.422  -1.0658  -1.5680   0.1295
 HJB  O2   O  OB     0  -0.733  -0.7219  -2.0824   1.4590
 HJB  O1   O  O      0  -0.578  -2.4958  -1.9014  -0.2044
 HJB  C8   C  CH2    0  -0.497   1.2406   0.6959   0.7719
 HJB  C9   C  CH2    0  -0.589   2.0832   0.4376  -0.4727
 HJB  C10  C  C      0   0.547   3.5217   0.1259  -0.1759
 HJB  O4   O  OH1    0  -0.600   4.2254  -0.0726  -1.2890
 HJB  O5   O  O      0  -0.450   4.0105   0.0517   0.9249
 HJB  H1   H  HCH2   0   0.185  -4.1697  -0.7400   0.1593
 HJB  H2   H  HCH2   0   0.183  -3.6480  -0.7759  -1.5135
 HJB  H3   H  HCR6   0   0.228  -3.7950   2.0423  -0.6400
 HJB  H4   H  HCR6   0   0.236  -2.1070   3.7949  -0.1579
 HJB  H5   H  HCR6   0   0.225   0.1782   3.1646   0.5026
 HJB  H6   H  H      0   0.425  -0.2494  -3.0051  -1.0419
 HJB  H7   H  H      0   0.427  -0.7856  -3.0418   1.4860
 HJB  H8   H  HCH2   0   0.233   1.6854   1.5068   1.3538
 HJB  H9   H  HCH2   0   0.245   1.2442  -0.1933   1.4031
 HJB  H10  H  HCH2   0   0.299   1.6577  -0.4000  -1.0319
 HJB  H11  H  HCH2   0   0.273   2.0491   1.2995  -1.1465
 HJB  H12  H  HOH1   0   0.476   5.1446  -0.2799  -1.0640
 HJB  O3   O  OB     0  -0.732  -0.1691  -2.0530  -0.9302

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
 HJB  O5   C10  double    1.207  0.020  1.207
 HJB  O4   C10  single    1.332  0.020  1.332
 HJB  O3   B1   single    1.470  0.020  1.470
 HJB  C10  C9   single    1.502  0.020  1.502
 HJB  C3   C5   aromatic  1.389  0.020  1.389
 HJB  C3   C2   aromatic  1.389  0.020  1.389
 HJB  C1   O1   single    1.394  0.020  1.394
 HJB  C1   C2   single    1.506  0.020  1.506
 HJB  O1   B1   single    1.506  0.020  1.506
 HJB  C5   C6   aromatic  1.392  0.020  1.392
 HJB  C2   C4   aromatic  1.391  0.020  1.391
 HJB  C6   C7   aromatic  1.396  0.020  1.396
 HJB  C4   B1   single    1.622  0.020  1.622
 HJB  C4   C7   aromatic  1.397  0.020  1.397
 HJB  B1   O2   single    1.466  0.020  1.466
 HJB  C7   C8   single    1.507  0.020  1.507
 HJB  C8   C9   single    1.525  0.020  1.525
 HJB  C1   H1   single    0.970  0.020  1.090
 HJB  C1   H2   single    0.970  0.020  1.090
 HJB  C3   H3   single    0.930  0.020  1.080
 HJB  C5   H4   single    0.930  0.020  1.080
 HJB  C6   H5   single    0.930  0.020  1.080
 HJB  O3   H6   single    0.850  0.020  0.980
 HJB  O2   H7   single    0.850  0.020  0.980
 HJB  C8   H8   single    0.970  0.020  1.090
 HJB  C8   H9   single    0.970  0.020  1.090
 HJB  C9   H10  single    0.970  0.020  1.090
 HJB  C9   H11  single    0.970  0.020  1.090
 HJB  O4   H12  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
 HJB  H2   C1   H1   105.28  3.000
 HJB  H2   C1   O1   111.96  3.000
 HJB  H1   C1   O1   111.52  3.000
 HJB  H2   C1   C2   110.19  3.000
 HJB  H1   C1   C2   110.51  3.000
 HJB  O1   C1   C2   107.42  3.000
 HJB  C4   C2   C3   122.47  3.000
 HJB  C4   C2   C1   110.59  3.000
 HJB  C3   C2   C1   126.94  3.000
 HJB  H3   C3   C5   120.31  3.000
 HJB  H3   C3   C2   121.29  3.000
 HJB  C5   C3   C2   118.39  3.000
 HJB  B1   C4   C7   133.46  3.000
 HJB  C7   C4   C2   118.74  3.000
 HJB  B1   C4   C2   107.79  3.000
 HJB  H4   C5   C6   119.80  3.000
 HJB  H4   C5   C3   120.15  3.000
 HJB  C6   C5   C3   120.05  3.000
 HJB  H5   C6   C7   119.59  3.000
 HJB  H5   C6   C5   119.26  3.000
 HJB  C7   C6   C5   121.15  3.000
 HJB  C8   C7   C6   119.60  3.000
 HJB  C8   C7   C4   121.19  3.000
 HJB  C6   C7   C4   119.19  3.000
 HJB  O1   B1   O2   110.25  3.000
 HJB  O2   B1   O3   113.24  3.000
 HJB  O1   B1   O3   110.26  3.000
 HJB  O2   B1   C4   111.08  3.000
 HJB  O1   B1   C4   100.90  3.000
 HJB  O3   B1   C4   110.43  3.000
 HJB  H7   O2   B1   111.09  3.000
 HJB  B1   O1   C1   113.12  3.000
 HJB  H9   C8   H8   107.19  3.000
 HJB  H9   C8   C9   109.42  3.000
 HJB  H8   C8   C9   109.60  3.000
 HJB  H9   C8   C7   109.62  3.000
 HJB  H8   C8   C7   109.98  3.000
 HJB  C9   C8   C7   110.95  3.000
 HJB  H11  C9   H10  106.04  3.000
 HJB  H11  C9   C10  108.36  3.000
 HJB  H10  C9   C10  108.35  3.000
 HJB  H11  C9   C8   110.60  3.000
 HJB  H10  C9   C8   109.40  3.000
 HJB  C10  C9   C8   113.77  3.000
 HJB  O5   C10  O4   122.63  3.000
 HJB  O4   C10  C9   111.84  3.000
 HJB  O5   C10  C9   125.53  3.000
 HJB  H12  O4   C10  109.82  3.000
 HJB  H6   O3   B1   111.05  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
 HJB  CONST_01  C6   C5   C3   C2     0.00   0.0  0
 HJB  CONST_02  C6   C7   C4   C2     0.00   0.0  0
 HJB  CONST_03  C7   C6   C5   C3     0.00   0.0  0
 HJB  CONST_04  C7   C4   C2   C3     0.00   0.0  0
 HJB  CONST_05  C5   C3   C2   C4     0.00   0.0  0
 HJB  CONST_06  C5   C6   C7   C4     0.00   0.0  0
 HJB  CONST_07  C8   C7   C4   C2   180.00   0.0  0
 HJB  CONST_08  C8   C7   C6   C5   180.00   0.0  0
 HJB  CONST_09  C8   C7   C4   B1     0.00   0.0  0
 HJB  CONST_10  H3   C3   C2   C1     0.00   0.0  0
 HJB  CONST_11  H4   C5   C3   C2   180.00   0.0  0
 HJB  CONST_12  H5   C6   C5   C3   180.00   0.0  0
 HJB  CONST_13  H12  O4   C10  C9   180.00   0.0  0
 HJB  Var_01    C4   B1   O1   C1     4.36  30.0  1
 HJB  Var_02    O1   B1   C4   C2    -2.94  30.0  1
 HJB  Var_03    O1   C1   C2   C3  -177.93  30.0  1
 HJB  Var_04    C9   C8   C7   C4    83.40  30.0  2
 HJB  Var_05    C10  C9   C8   C7   178.10  30.0  3
 HJB  Var_06    O5   C10  C9   C8     1.23  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
 HJB  plan-1  C9   0.020
 HJB  plan-1  C10  0.020
 HJB  plan-1  O4   0.020
 HJB  plan-1  O5   0.020
 HJB  plan-1  H12  0.020
 HJB  plan-2  C1   0.020
 HJB  plan-2  C2   0.020
 HJB  plan-2  C3   0.020
 HJB  plan-2  C4   0.020
 HJB  plan-2  C5   0.020
 HJB  plan-2  C6   0.020
 HJB  plan-2  C7   0.020
 HJB  plan-2  B1   0.020
 HJB  plan-2  C8   0.020
 HJB  plan-2  H3   0.020
 HJB  plan-2  H4   0.020
 HJB  plan-2  H5   0.020

