# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 10 10:37:23 2020
#   Inital geometry file: a 47 line input string
#   Ligand name: 2,1-benzoxaborol-1(3H)-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OB1OCc2ccccc12
#
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
 6M9  6M9  2,1-benzoxaborol-1(3H)-ol  ligand  17  10  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_6M9
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
 6M9  C1  C  CR56  0  -0.096  -0.0564   0.5168  -0.0078
 6M9  C2  C  CR16  0  -0.344   0.8806   1.5454  -0.0037
 6M9  C3  C  CR16  0  -0.239   2.2319   1.2300  -0.0080
 6M9  C4  C  CR16  0  -0.265   2.6444  -0.1027  -0.0165
 6M9  C5  C  CR16  0  -0.285   1.7185  -1.1378  -0.0204
 6M9  C6  C  CR56  0  -0.035   0.3707  -0.8094  -0.0161
 6M9  C7  C  CH2   0  -0.179  -0.8129  -1.7324  -0.0189
 6M9  O1  O  O     0  -0.475  -1.9635  -0.8965  -0.0129
 6M9  B1  B  B     0   0.513  -1.6057   0.4288  -0.0060
 6M9  H1  H  HCR6  0   0.254   0.5669   2.5824   0.0031
 6M9  H2  H  HCR6  0   0.256   2.9742   2.0174  -0.0047
 6M9  H3  H  HCR6  0   0.260   3.7026  -0.3315  -0.0200
 6M9  H4  H  HCR6  0   0.254   2.0483  -2.1698  -0.0276
 6M9  H5  H  HCH2  0   0.251  -0.8302  -2.3752  -0.9032
 6M9  H6  H  HOH1  0   0.491  -3.4169   1.1700   0.0003
 6M9  H7  H  HCH2  0   0.251  -0.8269  -2.3833   0.8594
 6M9  O2  O  OH1   0  -0.614  -2.4940   1.4453   0.0004

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
 6M9  C4  C5  aromatic  1.389  0.020  1.389
 6M9  C4  C3  aromatic  1.395  0.020  1.395
 6M9  C5  C6  aromatic  1.387  0.020  1.387
 6M9  C3  C2  aromatic  1.388  0.020  1.388
 6M9  C6  C1  aromatic  1.393  0.020  1.393
 6M9  C6  C7  single    1.501  0.020  1.501
 6M9  C2  C1  aromatic  1.391  0.020  1.391
 6M9  C1  B1  single    1.552  0.020  1.552
 6M9  C7  O1  single    1.422  0.020  1.422
 6M9  B1  O1  single    1.373  0.020  1.373
 6M9  B1  O2  single    1.350  0.020  1.350
 6M9  C2  H1  single    0.930  0.020  1.080
 6M9  C3  H2  single    0.930  0.020  1.080
 6M9  C4  H3  single    0.930  0.020  1.080
 6M9  C5  H4  single    0.930  0.020  1.080
 6M9  C7  H5  single    0.970  0.020  1.090
 6M9  O2  H6  single    0.850  0.020  0.980
 6M9  C7  H7  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
 6M9  B1  C1  C6  104.60  3.000
 6M9  B1  C1  C2  135.58  3.000
 6M9  C6  C1  C2  119.82  3.000
 6M9  H1  C2  C3  119.97  3.000
 6M9  H1  C2  C1  120.84  3.000
 6M9  C3  C2  C1  119.19  3.000
 6M9  H2  C3  C4  119.48  3.000
 6M9  H2  C3  C2  120.17  3.000
 6M9  C4  C3  C2  120.34  3.000
 6M9  H3  C4  C5  119.61  3.000
 6M9  H3  C4  C3  119.41  3.000
 6M9  C5  C4  C3  120.98  3.000
 6M9  H4  C5  C6  121.41  3.000
 6M9  H4  C5  C4  120.47  3.000
 6M9  C6  C5  C4  118.12  3.000
 6M9  C7  C6  C5  128.36  3.000
 6M9  C7  C6  C1  110.10  3.000
 6M9  C5  C6  C1  121.54  3.000
 6M9  H7  C7  H5  107.43  3.000
 6M9  H7  C7  O1  109.64  3.000
 6M9  H5  C7  O1  109.64  3.000
 6M9  H7  C7  C6  112.01  3.000
 6M9  H5  C7  C6  112.06  3.000
 6M9  O1  C7  C6  106.05  3.000
 6M9  B1  O1  C7  110.89  3.000
 6M9  O2  B1  O1  123.74  3.000
 6M9  O2  B1  C1  127.90  3.000
 6M9  O1  B1  C1  108.36  3.000
 6M9  H6  O2  B1  114.54  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
 6M9  CONST_01  C4  C5  C6  C1    0.00   0.0  0
 6M9  CONST_02  C4  C3  C2  C1    0.00   0.0  0
 6M9  CONST_03  C5  C4  C3  C2    0.00   0.0  0
 6M9  CONST_04  C5  C6  C1  C2    0.00   0.0  0
 6M9  CONST_05  C6  C5  C4  C3    0.00   0.0  0
 6M9  CONST_06  C6  C1  C2  C3    0.00   0.0  0
 6M9  CONST_07  H4  C5  C6  C1  180.00   0.0  0
 6M9  CONST_08  H2  C3  C2  C1  180.00   0.0  0
 6M9  CONST_09  H3  C4  C3  C2  180.00   0.0  0
 6M9  CONST_10  H1  C2  C3  C4  180.00   0.0  0
 6M9  Var_01    O1  C7  C6  C1    0.03  30.0  1
 6M9  Var_02    O1  B1  C1  C2  179.99  30.0  1

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
 6M9  plan-1  C1  0.020
 6M9  plan-1  C2  0.020
 6M9  plan-1  C3  0.020
 6M9  plan-1  C4  0.020
 6M9  plan-1  C5  0.020
 6M9  plan-1  C6  0.020
 6M9  plan-1  C7  0.020
 6M9  plan-1  B1  0.020
 6M9  plan-1  H1  0.020
 6M9  plan-1  H2  0.020
 6M9  plan-1  H3  0.020
 6M9  plan-1  H4  0.020

