# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar  9 10:01:45 2022
#   Inital geometry file: a 39 line input string
#   Ligand name: 1,2-dihydro-1,2-azaborinine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: B1NC=CC=C1
#
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
 B20  B20  1,2-dihydro-1,2-azaborinine  ligand  12  6  .  2022-03-15  2022-03-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_B20
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
 B20  C6   C  CR16  0  -0.033   1.2294  -0.5767  -0.0106
 B20  C5   C  CR16  0  -0.328   0.1174  -1.3658  -0.0178
 B20  C4   C  CR16  0  -0.218  -1.1705  -0.7774  -0.0289
 B20  C3   C  CR16  0  -0.422  -1.3453   0.5832  -0.0338
 B20  B2   B  B     0   0.093  -0.1212   1.4655  -0.0263
 B20  N1   N  NR16  0  -0.547   1.1278   0.7713  -0.0148
 B20  H6   H  HCR6  0   0.285   2.2267  -0.9960  -0.0034
 B20  H5   H  HCR6  0   0.260   0.2326  -2.4403  -0.0128
 B20  H4   H  HCR6  0   0.249  -2.0264  -1.4453  -0.0347
 B20  H3   H  HCR6  0   0.229  -2.3596   0.9668  -0.0431
 B20  HN1  H  HNR6  0   0.411   2.0026   1.2748  -0.0084
 B20  H61  H  H     0   0.020  -0.1021   2.6601  -0.0294

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
 B20  C6  C5   double  1.363  0.020  1.363
 B20  C6  N1   single  1.352  0.020  1.352
 B20  C6  H6   single  0.930  0.020  1.086
 B20  C5  C4   single  1.416  0.020  1.416
 B20  C5  H5   single  0.930  0.020  1.086
 B20  C4  C3   double  1.372  0.020  1.372
 B20  C4  H4   single  0.930  0.020  1.086
 B20  C3  B2   single  1.509  0.020  1.509
 B20  C3  H3   single  0.930  0.020  1.086
 B20  B2  N1   single  1.429  0.020  1.429
 B20  N1  HN1  single  0.868  0.020  1.013
 B20  B2  H61  single  1.023  0.020  1.195

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
 B20  H6   C6  N1  117.11  3.000
 B20  H6   C6  C5  121.84  3.000
 B20  N1   C6  C5  121.05  3.000
 B20  H5   C5  C4  120.67  3.000
 B20  H5   C5  C6  119.24  3.000
 B20  C4   C5  C6  120.09  3.000
 B20  H4   C4  C3  120.64  3.000
 B20  H4   C4  C5  117.48  3.000
 B20  C3   C4  C5  121.87  3.000
 B20  H3   C3  B2  123.51  3.000
 B20  H3   C3  C4  118.03  3.000
 B20  B2   C3  C4  118.46  3.000
 B20  H61  B2  N1  118.15  3.000
 B20  H61  B2  C3  126.69  3.000
 B20  N1   B2  C3  115.15  3.000
 B20  HN1  N1  B2  121.01  3.000
 B20  HN1  N1  C6  115.62  3.000
 B20  B2   N1  C6  123.38  3.000

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
 B20  plan-1  C6   0.020
 B20  plan-1  C5   0.020
 B20  plan-1  C4   0.020
 B20  plan-1  C3   0.020
 B20  plan-1  B2   0.020
 B20  plan-1  N1   0.020
 B20  plan-1  H6   0.020
 B20  plan-1  H5   0.020
 B20  plan-1  H4   0.020
 B20  plan-1  H3   0.020
 B20  plan-1  HN1  0.020
 B20  plan-1  H61  0.020

