# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 18 11:20:38 2022
#   Inital geometry file: a 68 line input string
#   Ligand name: 2-[(3~{S})-1-oxidanyl-3~{H}-2,1-benzoxaborol-3-yl]prop-2-enoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OB1O[C@H](C(=C)C(O)=O)c2ccccc12
#
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
 J00  J00  '2-[(3~{S})-1-oxidanyl-3~{H}-2,1-benzoxaborol-3-yl]prop-2-enoic acid'  ligand  23  15  .  2022-03-22  2022-03-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_J00
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
 J00  C1   C  CR16   0  -0.236  90.8588  1.9319  220.0408
 J00  C2   C  CR16   0  -0.265  90.2968  1.7460  218.7774
 J00  C3   C  CR16   0  -0.279  90.7648  2.4507  217.6764
 J00  C4   C  CR56   0  -0.013  91.8065  3.3485  217.8636
 J00  C5   C  CR56   0  -0.091  92.3811  3.5363  219.1177
 J00  C6   C  CR16   0  -0.345  91.9044  2.8264  220.2154
 J00  B7   B  B      0   0.489  93.5180  4.5629  218.8743
 J00  O8   O  O      0  -0.476  93.5327  4.8873  217.5451
 J00  C9   C  CR15   0  -0.021  92.4959  4.1964  216.8314
 J00  C10  C  C      0  -0.051  91.6471  5.2119  216.1099
 J00  C11  C  C2     0  -0.553  90.4179  5.5309  216.5051
 J00  C12  C  C      0   0.402  92.2745  5.8693  214.8770
 J00  O13  O  OC    -1  -0.589  91.7291  6.9015  214.4477
 J00  O14  O  O      0  -0.588  93.2726  5.2911  214.4028
 J00  O15  O  OH1    0  -0.611  94.3853  5.0647  219.7814
 J00  H1   H  HCR6   0   0.252  90.4763  1.3702  220.8834
 J00  H2   H  HCR6   0   0.257  89.4846  1.0406  218.6544
 J00  H3   H  HCR6   0   0.251  90.3207  2.2999  216.7000
 J00  H4   H  HCR6   0   0.251  92.3433  2.9625  221.1965
 J00  H5   H  HCR5   0   0.250  92.9773  3.5561  216.0862
 J00  H6   H  H      0   0.238  89.9308  5.0620  217.3505
 J00  H7   H  H      0   0.241  89.8472  6.2825  215.9760
 J00  H9   H  HOH1   0   0.487  95.0224  5.6900  219.4197

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
 J00  O14  C12  deloc     1.247  0.020  1.247
 J00  O13  C12  deloc     1.244  0.020  1.244
 J00  C12  C10  single    1.532  0.020  1.532
 J00  C10  C11  double    1.330  0.020  1.330
 J00  C10  C9   single    1.507  0.020  1.507
 J00  C9   O8   single    1.436  0.020  1.436
 J00  C9   C4   single    1.503  0.020  1.503
 J00  O8   B7   single    1.368  0.020  1.368
 J00  C3   C4   aromatic  1.388  0.020  1.388
 J00  C3   C2   aromatic  1.388  0.020  1.388
 J00  C4   C5   aromatic  1.392  0.020  1.392
 J00  B7   C5   single    1.551  0.020  1.551
 J00  B7   O15  single    1.352  0.020  1.352
 J00  C5   C6   aromatic  1.391  0.020  1.391
 J00  C2   C1   aromatic  1.395  0.020  1.395
 J00  C1   C6   aromatic  1.387  0.020  1.387
 J00  C1   H1   single    0.930  0.020  1.080
 J00  C2   H2   single    0.930  0.020  1.080
 J00  C3   H3   single    0.930  0.020  1.080
 J00  C6   H4   single    0.930  0.020  1.080
 J00  C9   H5   single    0.970  0.020  1.090
 J00  C11  H6   single    0.930  0.020  1.080
 J00  C11  H7   single    0.930  0.020  1.080
 J00  O15  H9   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
 J00  H1   C1   C6   120.20  3.000
 J00  H1   C1   C2   119.56  3.000
 J00  C6   C1   C2   120.24  3.000
 J00  H2   C2   C3   119.57  3.000
 J00  H2   C2   C1   119.46  3.000
 J00  C3   C2   C1   120.97  3.000
 J00  H3   C3   C4   121.29  3.000
 J00  H3   C3   C2   120.39  3.000
 J00  C4   C3   C2   118.32  3.000
 J00  C9   C4   C5   110.68  3.000
 J00  C5   C4   C3   121.23  3.000
 J00  C9   C4   C3   128.06  3.000
 J00  B7   C5   C6   135.45  3.000
 J00  C6   C5   C4   120.03  3.000
 J00  B7   C5   C4   104.50  3.000
 J00  H4   C6   C5   120.76  3.000
 J00  H4   C6   C1   120.03  3.000
 J00  C5   C6   C1   119.21  3.000
 J00  O15  B7   O8   123.85  3.000
 J00  O15  B7   C5   127.65  3.000
 J00  O8   B7   C5   108.50  3.000
 J00  C9   O8   B7   111.16  3.000
 J00  H5   C9   C10  108.42  3.000
 J00  H5   C9   O8   107.60  3.000
 J00  C10  C9   O8   108.68  3.000
 J00  H5   C9   C4   109.84  3.000
 J00  O8   C9   C4   105.14  3.000
 J00  C10  C9   C4   116.77  3.000
 J00  C12  C10  C11  120.98  3.000
 J00  C11  C10  C9   122.67  3.000
 J00  C12  C10  C9   116.35  3.000
 J00  H7   C11  H6   116.45  3.000
 J00  H7   C11  C10  120.59  3.000
 J00  H6   C11  C10  122.96  3.000
 J00  O14  C12  O13  127.19  3.000
 J00  O13  C12  C10  117.03  3.000
 J00  O14  C12  C10  115.77  3.000
 J00  H9   O15  B7   114.43  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
 J00  CONST_01  C4   C3   C2   C1    0.00   0.0  0
 J00  CONST_02  C4   C5   C6   C1    0.00   0.0  0
 J00  CONST_03  C5   C4   C3   C2    0.00   0.0  0
 J00  CONST_04  C5   C6   C1   C2    0.00   0.0  0
 J00  CONST_05  C6   C5   C4   C3    0.00   0.0  0
 J00  CONST_06  C6   C1   C2   C3    0.00   0.0  0
 J00  CONST_07  H3   C3   C2   C1  180.00   0.0  0
 J00  CONST_08  H4   C6   C1   C2  180.00   0.0  0
 J00  CONST_09  H1   C1   C2   C3  180.00   0.0  0
 J00  CONST_10  H2   C2   C3   C4  180.00   0.0  0
 J00  Var_01    O8   B7   C5   C4   -0.25  30.0  1
 J00  Var_02    O14  C12  C10  C9   16.43  30.0  2
 J00  Var_03    H6   C11  C10  C9   -2.03   0.0  2

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 J00  chir_01  C9  C10  O8  C4  negativ

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
 J00  plan-1  C10  0.020
 J00  plan-1  C12  0.020
 J00  plan-1  O13  0.020
 J00  plan-1  O14  0.020
 J00  plan-2  C1   0.020
 J00  plan-2  C2   0.020
 J00  plan-2  C3   0.020
 J00  plan-2  C4   0.020
 J00  plan-2  C5   0.020
 J00  plan-2  C6   0.020
 J00  plan-2  B7   0.020
 J00  plan-2  C9   0.020
 J00  plan-2  H1   0.020
 J00  plan-2  H2   0.020
 J00  plan-2  H3   0.020
 J00  plan-2  H4   0.020
 J00  plan-3  C9   0.020
 J00  plan-3  C10  0.020
 J00  plan-3  C11  0.020
 J00  plan-3  C12  0.020
 J00  plan-3  H6   0.020
 J00  plan-3  H7   0.020

