# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 10 14:55:10 2020
#   Inital geometry file: a 51 line input string
#   Ligand name: 2-ethyl-1,2-dihydro-1,2-azaborinine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCB1NC=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
 6OQ  6OQ  2-ethyl-1,2-dihydro-1,2-azaborinine  ligand  18  8  .  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_6OQ
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
 6OQ  C01  C  CH3   0  -0.673  -3.0258   0.3412   0.0082
 6OQ  C02  C  CH2   0  -0.648  -1.9541  -0.7452   0.0085
 6OQ  N04  N  NR16  0  -0.565   0.6172  -1.1612   0.0068
 6OQ  C05  C  CR16  0  -0.044   1.9256  -0.8207   0.0066
 6OQ  C06  C  CR16  0  -0.333   2.3167   0.4844   0.0070
 6OQ  C07  C  CR16  0  -0.221   1.3391   1.5110   0.0075
 6OQ  C08  C  CR16  0  -0.464  -0.0024   1.2330   0.0081
 6OQ  B03  B  B     0   0.452  -0.4618  -0.2126   0.0079
 6OQ  H1   H  HCH3  0   0.214  -2.9420   0.9852  -0.8691
 6OQ  H2   H  HCH3  0   0.220  -4.0335  -0.0779   0.0068
 6OQ  H3   H  HCH3  0   0.214  -2.9435   0.9841   0.8862
 6OQ  H4   H  HCH2  0   0.223  -2.0998  -1.4005   0.8758
 6OQ  H5   H  HCH2  0   0.223  -2.1018  -1.4032  -0.8565
 6OQ  H7   H  HCR6  0   0.254   3.3712   0.7215   0.0065
 6OQ  H8   H  HCR6  0   0.242   1.6894   2.5393   0.0074
 6OQ  H9   H  HCR6  0   0.225  -0.6914   2.0717   0.0081
 6OQ  H10  H  HNR6  0   0.402   0.4319  -2.1544   0.0076
 6OQ  H6   H  HCR6  0   0.279   2.6432  -1.6303   0.0061

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
 6OQ  C01  C02  single  1.526  0.020  1.526
 6OQ  C02  B03  single  1.584  0.020  1.584
 6OQ  N04  B03  single  1.437  0.020  1.437
 6OQ  N04  C05  single  1.352  0.020  1.352
 6OQ  B03  C08  single  1.517  0.020  1.517
 6OQ  C05  C06  double  1.362  0.020  1.362
 6OQ  C08  C07  double  1.370  0.020  1.370
 6OQ  C06  C07  single  1.418  0.020  1.418
 6OQ  C01  H1   single  0.970  0.020  1.090
 6OQ  C01  H2   single  0.970  0.020  1.090
 6OQ  C01  H3   single  0.970  0.020  1.090
 6OQ  C02  H4   single  0.970  0.020  1.090
 6OQ  C02  H5   single  0.970  0.020  1.090
 6OQ  C05  H6   single  0.930  0.020  1.080
 6OQ  C06  H7   single  0.930  0.020  1.080
 6OQ  C07  H8   single  0.930  0.020  1.080
 6OQ  C08  H9   single  0.930  0.020  1.080
 6OQ  N04  H10  single  0.860  0.020  1.020

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
 6OQ  H3   C01  H2   107.27  3.000
 6OQ  H3   C01  H1   107.06  3.000
 6OQ  H2   C01  H1   107.24  3.000
 6OQ  H3   C01  C02  111.49  3.000
 6OQ  H2   C01  C02  112.02  3.000
 6OQ  H1   C01  C02  111.48  3.000
 6OQ  H5   C02  H4   104.32  3.000
 6OQ  H5   C02  B03  109.15  3.000
 6OQ  H4   C02  B03  109.04  3.000
 6OQ  H5   C02  C01  109.42  3.000
 6OQ  H4   C02  C01  109.41  3.000
 6OQ  B03  C02  C01  114.97  3.000
 6OQ  H10  N04  B03  120.75  3.000
 6OQ  H10  N04  C05  115.15  3.000
 6OQ  B03  N04  C05  124.10  3.000
 6OQ  H6   C05  C06  121.76  3.000
 6OQ  H6   C05  N04  116.97  3.000
 6OQ  C06  C05  N04  121.27  3.000
 6OQ  H7   C06  C07  120.93  3.000
 6OQ  H7   C06  C05  119.36  3.000
 6OQ  C07  C06  C05  119.72  3.000
 6OQ  H8   C07  C08  120.52  3.000
 6OQ  H8   C07  C06  117.59  3.000
 6OQ  C08  C07  C06  121.89  3.000
 6OQ  H9   C08  B03  122.96  3.000
 6OQ  H9   C08  C07  117.69  3.000
 6OQ  B03  C08  C07  119.34  3.000
 6OQ  C08  B03  N04  113.68  3.000
 6OQ  C08  B03  C02  127.27  3.000
 6OQ  N04  B03  C02  119.04  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
 6OQ  Var_01  N04  B03  C02  C01  -179.94  30.0  3
 6OQ  Var_02  H1   C01  C02  B03    59.71  30.0  3

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
 6OQ  plan-1  C02  0.020
 6OQ  plan-1  N04  0.020
 6OQ  plan-1  C05  0.020
 6OQ  plan-1  C06  0.020
 6OQ  plan-1  C07  0.020
 6OQ  plan-1  C08  0.020
 6OQ  plan-1  B03  0.020
 6OQ  plan-1  H7   0.020
 6OQ  plan-1  H8   0.020
 6OQ  plan-1  H9   0.020
 6OQ  plan-1  H10  0.020
 6OQ  plan-1  H6   0.020

