# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May  5 20:53:44 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  27  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  -3.2740  -0.7904  -0.4437
 HJB  C2   C  CR6    0  -0.091  -2.4090   0.4215  -0.2175
 HJB  C3   C  CR16   0  -0.321  -2.7930   1.7510  -0.3398
 HJB  C4   C  CR6    0  -0.089  -1.1199   0.0436   0.1468
 HJB  C5   C  CR16   0  -0.276  -1.8485   2.7356  -0.0793
 HJB  C6   C  CR16   0  -0.304  -0.5555   2.3790   0.2919
 HJB  C7   C  CR6    0  -0.005  -0.1737   1.0404   0.4072
 HJB  B1   B  B     -1   0.416  -1.0686  -1.5777   0.1651
 HJB  O2   O  OB     0  -0.734  -0.7073  -2.0815   1.4947
 HJB  O1   O  OC2    0  -0.580  -2.5068  -1.9127  -0.1399
 HJB  C8   C  CH2    0  -0.482   1.2502   0.7051   0.7651
 HJB  C9   C  CH2    0  -0.586   2.1203   0.5311  -0.4768
 HJB  C10  C  C      0   0.406   3.6072   0.2330  -0.2228
 HJB  O4   O  OC    -1  -0.636   4.3056   0.0420  -1.2424
 HJB  O5   O  O      0  -0.611   4.0097   0.2035   0.9573
 HJB  H1   H  HCH2   0   0.183  -4.1817  -0.7417   0.1795
 HJB  H2   H  HCH2   0   0.179  -3.6382  -0.8070  -1.4853
 HJB  H3   H  HCR6   0   0.225  -3.8034   2.0221  -0.6278
 HJB  H4   H  HCR6   0   0.233  -2.1171   3.7824  -0.1591
 HJB  H5   H  HCR6   0   0.220   0.1706   3.1599   0.4967
 HJB  H6   H  H      0   0.423  -0.3277  -3.0275  -1.0329
 HJB  H7   H  H      0   0.425  -0.7506  -3.0419   1.5224
 HJB  H8   H  HCH2   0   0.206   1.6703   1.4952   1.3929
 HJB  H9   H  HCH2   0   0.222   1.2713  -0.2114   1.3561
 HJB  H10  H  HCH2   0   0.241   1.7018  -0.2736  -1.0867
 HJB  H11  H  HCH2   0   0.214   2.0540   1.4314  -1.0996
 HJB  O3   O  OB     0  -0.731  -0.1946  -2.0836  -0.9033

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  deloc     1.247  0.020  1.247
 HJB  O4   C10  deloc     1.251  0.020  1.251
 HJB  O3   B1   single    1.470  0.020  1.470
 HJB  C10  C9   single    1.538  0.020  1.538
 HJB  C3   C5   aromatic  1.389  0.020  1.389
 HJB  C3   C2   aromatic  1.389  0.020  1.389
 HJB  C1   O1   single    1.393  0.020  1.393
 HJB  C1   C2   single    1.506  0.020  1.506
 HJB  O1   B1   single    1.508  0.020  1.508
 HJB  C5   C6   aromatic  1.392  0.020  1.392
 HJB  C2   C4   aromatic  1.392  0.020  1.392
 HJB  C6   C7   aromatic  1.397  0.020  1.397
 HJB  C4   B1   single    1.622  0.020  1.622
 HJB  C4   C7   aromatic  1.399  0.020  1.399
 HJB  B1   O2   single    1.467  0.020  1.467
 HJB  C7   C8   single    1.506  0.020  1.506
 HJB  C8   C9   single    1.526  0.020  1.526
 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

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   105.22  3.000
 HJB  H2   C1   O1   112.05  3.000
 HJB  H1   C1   O1   111.46  3.000
 HJB  H2   C1   C2   110.09  3.000
 HJB  H1   C1   C2   110.65  3.000
 HJB  O1   C1   C2   107.41  3.000
 HJB  C4   C2   C3   122.61  3.000
 HJB  C4   C2   C1   110.66  3.000
 HJB  C3   C2   C1   126.73  3.000
 HJB  H3   C3   C5   120.39  3.000
 HJB  H3   C3   C2   121.33  3.000
 HJB  C5   C3   C2   118.29  3.000
 HJB  B1   C4   C7   133.52  3.000
 HJB  C7   C4   C2   118.80  3.000
 HJB  B1   C4   C2   107.68  3.000
 HJB  H4   C5   C6   119.83  3.000
 HJB  H4   C5   C3   120.15  3.000
 HJB  C6   C5   C3   120.01  3.000
 HJB  H5   C6   C7   119.40  3.000
 HJB  H5   C6   C5   119.17  3.000
 HJB  C7   C6   C5   121.44  3.000
 HJB  C8   C7   C6   119.44  3.000
 HJB  C8   C7   C4   121.68  3.000
 HJB  C6   C7   C4   118.86  3.000
 HJB  O1   B1   O2   109.99  3.000
 HJB  O2   B1   O3   113.21  3.000
 HJB  O1   B1   O3   110.09  3.000
 HJB  O2   B1   C4   111.18  3.000
 HJB  O1   B1   C4   100.93  3.000
 HJB  O3   B1   C4   110.77  3.000
 HJB  H7   O2   B1   110.98  3.000
 HJB  B1   O1   C1   112.98  3.000
 HJB  H9   C8   H8   106.78  3.000
 HJB  H9   C8   C9   109.52  3.000
 HJB  H8   C8   C9   109.30  3.000
 HJB  H9   C8   C7   109.52  3.000
 HJB  H8   C8   C7   109.81  3.000
 HJB  C9   C8   C7   111.78  3.000
 HJB  H11  C9   H10  105.32  3.000
 HJB  H11  C9   C10  108.15  3.000
 HJB  H10  C9   C10  108.65  3.000
 HJB  H11  C9   C8   109.51  3.000
 HJB  H10  C9   C8   108.64  3.000
 HJB  C10  C9   C8   116.04  3.000
 HJB  O5   C10  O4   125.99  3.000
 HJB  O4   C10  C9   115.78  3.000
 HJB  O5   C10  C9   118.23  3.000
 HJB  H6   O3   B1   110.69  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  Var_01    C4   B1   O1  C1     5.91  30.0  1
 HJB  Var_02    O1   B1   C4  C2    -3.71  30.0  1
 HJB  Var_03    O1   C1   C2  C3  -176.79  30.0  1
 HJB  Var_04    C9   C8   C7  C4    86.96  30.0  2
 HJB  Var_05    C10  C9   C8  C7   178.00  30.0  3
 HJB  Var_06    O5   C10  C9  C8    -2.64  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-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

