# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 10 10:04:07 2020
#   Inital geometry file: a 82 line input string
#   Ligand name: 4-[(1-oxidanyl-3~{H}-2,1-benzoxaborol-5-yl)oxy]benzaldehyde
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OB1OCc2cc(Oc3ccc(C=O)cc3)ccc12
#
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
 92N  92N  4-[(1-oxidanyl-3~{H}-2,1-benzoxaborol-5-yl)oxy]benzaldehyde  ligand  30  19  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_92N
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
 92N  C9   C  CH2   0  -0.177  -3.2998   0.7699  -1.7118
 92N  C7   C  CR16  0  -0.342  -2.5650  -0.8431   1.5207
 92N  C3   C  CR16  0  -0.315   2.9497  -1.4624  -0.3307
 92N  C4   C  CR6   0   0.378   1.7409  -0.8596   0.0297
 92N  C5   C  CR6   0   0.302  -0.5981  -1.1356   0.1783
 92N  C6   C  CR16  0  -0.293  -1.2730  -1.3262   1.3801
 92N  C1   C  CR6   0  -0.028   4.0751   0.6463  -0.0344
 92N  C2   C  CR16  0  -0.255   4.1044  -0.7131  -0.3604
 92N  C11  C  CR16  0  -0.332  -1.1716  -0.4686  -0.8944
 92N  C12  C  CR16  0  -0.330   1.6944   0.4913   0.3621
 92N  O    O  O     0  -0.393   6.3880   1.0707  -0.3591
 92N  C    C  C1    0   0.115   5.2845   1.4700  -0.0606
 92N  C13  C  CR16  0  -0.263   2.8645   1.2306   0.3253
 92N  O1   O  O2    0  -0.502   0.6608  -1.6728   0.0505
 92N  C10  C  CR56  0  -0.034  -2.4591   0.0131  -0.7255
 92N  C8   C  CR56  0  -0.096  -3.1619  -0.1659   0.4640
 92N  O3   O  O     0  -0.474  -4.5350   1.0274  -1.0571
 92N  B    B  B     0   0.519  -4.5345   0.5142   0.2162
 92N  O2   O  OH1   0  -0.612  -5.5753   0.6099   1.0687
 92N  H1   H  HCH2  0   0.255  -2.8333   1.7147  -2.0029
 92N  H2   H  HCR6  0   0.264  -3.0910  -0.9948   2.4549
 92N  H3   H  HCR6  0   0.280   2.9676  -2.5145  -0.5837
 92N  H4   H  HCR6  0   0.275  -0.7836  -1.8525   2.1895
 92N  H5   H  HCR6  0   0.271   5.0379  -1.1827  -0.6425
 92N  H6   H  HCR6  0   0.279  -0.6259  -0.3371  -1.8215
 92N  H7   H  HCR6  0   0.290   0.7676   0.9684   0.6502
 92N  H8   H  H     0   0.194   5.1219   2.5260   0.2209
 92N  H9   H  HCR6  0   0.275   2.8312   2.2825   0.5841
 92N  H10  H  HOH1  0   0.492  -6.3393   1.0795   0.7171
 92N  H11  H  HCH2  0   0.255  -3.4794   0.1968  -2.6251

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
 92N  O3   C9   single    1.421  0.020  1.421
 92N  O3   B    single    1.373  0.020  1.373
 92N  C9   C10  single    1.501  0.020  1.501
 92N  O2   B    single    1.349  0.020  1.349
 92N  B    C8   single    1.552  0.020  1.552
 92N  C10  C8   aromatic  1.393  0.020  1.393
 92N  C10  C11  aromatic  1.385  0.020  1.385
 92N  C8   C7   aromatic  1.390  0.020  1.390
 92N  C11  C5   aromatic  1.387  0.020  1.387
 92N  C7   C6   aromatic  1.387  0.020  1.387
 92N  C5   C6   aromatic  1.391  0.020  1.391
 92N  C5   O1   single    1.375  0.020  1.375
 92N  C3   C2   aromatic  1.377  0.020  1.377
 92N  C3   C4   aromatic  1.398  0.020  1.398
 92N  C2   C1   aromatic  1.398  0.020  1.398
 92N  O1   C4   single    1.352  0.020  1.352
 92N  C4   C12  aromatic  1.392  0.020  1.392
 92N  O    C    double    1.211  0.020  1.211
 92N  C1   C    single    1.464  0.020  1.464
 92N  C1   C13  aromatic  1.392  0.020  1.392
 92N  C12  C13  aromatic  1.385  0.020  1.385
 92N  C9   H1   single    0.970  0.020  1.090
 92N  C7   H2   single    0.930  0.020  1.080
 92N  C3   H3   single    0.930  0.020  1.080
 92N  C6   H4   single    0.930  0.020  1.080
 92N  C2   H5   single    0.930  0.020  1.080
 92N  C11  H6   single    0.930  0.020  1.080
 92N  C12  H7   single    0.930  0.020  1.080
 92N  C    H8   single    0.930  0.020  1.080
 92N  C13  H9   single    0.930  0.020  1.080
 92N  O2   H10  single    0.850  0.020  0.980
 92N  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
 92N  H11  C9   H1   107.50  3.000
 92N  H11  C9   O3   109.69  3.000
 92N  H1   C9   O3   109.69  3.000
 92N  H11  C9   C10  112.13  3.000
 92N  H1   C9   C10  111.83  3.000
 92N  O3   C9   C10  105.99  3.000
 92N  H2   C7   C8   121.04  3.000
 92N  H2   C7   C6   119.43  3.000
 92N  C8   C7   C6   119.53  3.000
 92N  H3   C3   C2   120.67  3.000
 92N  H3   C3   C4   119.59  3.000
 92N  C2   C3   C4   119.74  3.000
 92N  O1   C4   C12  123.59  3.000
 92N  C12  C4   C3   120.59  3.000
 92N  O1   C4   C3   115.81  3.000
 92N  O1   C5   C11  119.64  3.000
 92N  O1   C5   C6   118.10  3.000
 92N  C11  C5   C6   122.22  3.000
 92N  H4   C6   C5   119.55  3.000
 92N  H4   C6   C7   120.99  3.000
 92N  C5   C6   C7   119.46  3.000
 92N  C13  C1   C    119.16  3.000
 92N  C13  C1   C2   119.13  3.000
 92N  C    C1   C2   121.72  3.000
 92N  H5   C2   C1   120.04  3.000
 92N  H5   C2   C3   119.53  3.000
 92N  C1   C2   C3   120.43  3.000
 92N  H6   C11  C10  122.02  3.000
 92N  H6   C11  C5   120.77  3.000
 92N  C10  C11  C5   117.21  3.000
 92N  H7   C12  C13  119.72  3.000
 92N  H7   C12  C4   121.36  3.000
 92N  C13  C12  C4   118.92  3.000
 92N  H8   C    O    120.80  3.000
 92N  H8   C    C1   114.32  3.000
 92N  O    C    C1   124.88  3.000
 92N  H9   C13  C12  119.07  3.000
 92N  H9   C13  C1   119.74  3.000
 92N  C12  C13  C1   121.19  3.000
 92N  C5   O1   C4   119.87  3.000
 92N  C8   C10  C11  121.90  3.000
 92N  C11  C10  C9   128.03  3.000
 92N  C8   C10  C9   110.08  3.000
 92N  B    C8   C10  104.69  3.000
 92N  C10  C8   C7   119.68  3.000
 92N  B    C8   C7   135.63  3.000
 92N  B    O3   C9   111.04  3.000
 92N  O2   B    O3   124.02  3.000
 92N  O2   B    C8   127.79  3.000
 92N  O3   B    C8   108.20  3.000
 92N  H10  O2   B    114.58  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
 92N  CONST_01  C11  C10  C8   C7     0.00   0.0  0
 92N  CONST_02  C11  C5   C6   C7     0.00   0.0  0
 92N  CONST_03  C13  C1   C2   C3     0.00   0.0  0
 92N  CONST_04  C13  C12  C4   C3     0.00   0.0  0
 92N  CONST_05  C1   C2   C3   C4     0.00   0.0  0
 92N  CONST_06  C1   C13  C12  C4     0.00   0.0  0
 92N  CONST_07  C8   C10  C11  C5     0.00   0.0  0
 92N  CONST_08  C8   C7   C6   C5     0.00   0.0  0
 92N  CONST_09  C10  C8   C7   C6     0.00   0.0  0
 92N  CONST_10  C10  C11  C5   C6     0.00   0.0  0
 92N  CONST_11  C12  C4   C3   C2     0.00   0.0  0
 92N  CONST_12  C12  C13  C1   C2     0.00   0.0  0
 92N  CONST_13  O1   C5   C6   C7   180.00   0.0  0
 92N  CONST_14  C    C1   C2   C3   180.00   0.0  0
 92N  CONST_15  O1   C4   C3   C2   180.00   0.0  0
 92N  CONST_16  C    C1   C13  C12  180.00   0.0  0
 92N  CONST_17  O1   C4   C12  C13  180.00   0.0  0
 92N  CONST_18  C10  C11  C5   O1   180.00   0.0  0
 92N  CONST_19  H6   C11  C10  C9     0.00   0.0  0
 92N  CONST_20  H7   C12  C4   C3   180.00   0.0  0
 92N  CONST_21  H5   C2   C3   C4   180.00   0.0  0
 92N  CONST_22  H9   C13  C12  C4   180.00   0.0  0
 92N  CONST_23  H2   C7   C6   C5   180.00   0.0  0
 92N  CONST_24  H3   C3   C2   C1   180.00   0.0  0
 92N  CONST_25  H4   C6   C5   C11  180.00   0.0  0
 92N  Var_01    C8   B    O3   C9    -0.03  30.0  1
 92N  Var_02    O3   B    C8   C7   179.95  30.0  1
 92N  Var_03    O3   C9   C10  C11  179.78  30.0  1
 92N  Var_04    C11  C5   O1   C4    73.26  30.0  2
 92N  Var_05    C12  C4   O1   C5    11.63  30.0  2
 92N  Var_06    O    C    C1   C2     0.17  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
 92N  plan-1  C3   0.020
 92N  plan-1  C4   0.020
 92N  plan-1  C1   0.020
 92N  plan-1  C2   0.020
 92N  plan-1  C12  0.020
 92N  plan-1  C    0.020
 92N  plan-1  C13  0.020
 92N  plan-1  O1   0.020
 92N  plan-1  H3   0.020
 92N  plan-1  H5   0.020
 92N  plan-1  H7   0.020
 92N  plan-1  H9   0.020
 92N  plan-2  C9   0.020
 92N  plan-2  C7   0.020
 92N  plan-2  C5   0.020
 92N  plan-2  C6   0.020
 92N  plan-2  C11  0.020
 92N  plan-2  O1   0.020
 92N  plan-2  C10  0.020
 92N  plan-2  C8   0.020
 92N  plan-2  B    0.020
 92N  plan-2  H2   0.020
 92N  plan-2  H4   0.020
 92N  plan-2  H6   0.020
 92N  plan-3  C1   0.020
 92N  plan-3  O    0.020
 92N  plan-3  C    0.020
 92N  plan-3  H8   0.020

