# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 17 21:00:54 2020
#   Inital geometry file: a 45 line input string
#   Ligand name: ({[(chloromethyl)sulfonyl]amino}methyl)boronic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OB(O)CN[S](=O)(=O)CCl
#
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
 0NG  0NG  '({[(chloromethyl)sulfonyl]amino}methyl)boronic acid'  ligand  17  10  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_0NG
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
 0NG  B03  B   B     0   0.540   3.2234  -0.3570  -0.2191
 0NG  O04  O   OH1   0  -0.619   3.6822   0.8325   0.2464
 0NG  O05  O   OH1   0  -0.620   4.0822  -1.3340  -0.6021
 0NG  C06  C   CH2   0  -0.542   1.6677  -0.6450  -0.3781
 0NG  N07  N   NC1   0  -0.751   0.8839   0.3010   0.4200
 0NG  S08  S   S     0   1.358  -0.6167   0.7531  -0.0478
 0NG  O09  O   OS    0  -0.654  -1.1009   1.7213   0.9183
 0NG  O10  O   OS    0  -0.653  -0.5700   1.0966  -1.4571
 0NG  C11  C   CH2   0  -0.587  -1.6287  -0.7320   0.1090
 0NG  CL1  CL  CL    0  -0.093  -3.2665  -0.3802  -0.4584
 0NG  H1   H   HOH1  0   0.482   2.9654   1.4428   0.4551
 0NG  H2   H   HOH1  0   0.489   5.0117  -1.0908  -0.5345
 0NG  H3   H   HCH2  0   0.279   1.4233  -0.4954  -1.4332
 0NG  H4   H   HCH2  0   0.269   1.4123  -1.6822  -0.1444
 0NG  H5   H   HNC1  0   0.428   0.9533   0.1804   1.4251
 0NG  H6   H   HCH2  0   0.336  -1.1960  -1.5268  -0.4960
 0NG  H7   H   HCH2  0   0.339  -1.6556  -1.0257   1.1564

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
 0NG  CL1  C11  single  1.769  0.020  1.769
 0NG  O10  S08  double  1.451  0.020  1.451
 0NG  C11  S08  single  1.804  0.020  1.804
 0NG  S08  O09  double  1.451  0.020  1.451
 0NG  S08  N07  single  1.635  0.020  1.635
 0NG  N07  C06  single  1.465  0.020  1.465
 0NG  C06  B03  single  1.590  0.020  1.590
 0NG  B03  O04  single  1.357  0.020  1.357
 0NG  B03  O05  single  1.356  0.020  1.356
 0NG  O04  H1   single  0.850  0.020  0.980
 0NG  O05  H2   single  0.850  0.020  0.980
 0NG  C06  H3   single  0.970  0.020  1.090
 0NG  C06  H4   single  0.970  0.020  1.090
 0NG  N07  H5   single  0.890  0.020  1.040
 0NG  C11  H6   single  0.970  0.020  1.090
 0NG  C11  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
 0NG  C06  B03  O05  117.44  3.000
 0NG  O05  B03  O04  120.95  3.000
 0NG  C06  B03  O04  121.59  3.000
 0NG  H1   O04  B03  112.19  3.000
 0NG  H2   O05  B03  114.17  3.000
 0NG  H4   C06  H3   106.49  3.000
 0NG  H4   C06  N07  111.78  3.000
 0NG  H3   C06  N07  108.53  3.000
 0NG  H4   C06  B03  112.27  3.000
 0NG  H3   C06  B03  106.88  3.000
 0NG  N07  C06  B03  110.61  3.000
 0NG  H5   N07  S08  112.27  3.000
 0NG  H5   N07  C06  115.23  3.000
 0NG  S08  N07  C06  120.90  3.000
 0NG  C11  S08  O10  107.29  3.000
 0NG  C11  S08  O09  107.71  3.000
 0NG  O10  S08  O09  119.96  3.000
 0NG  O09  S08  N07  107.47  3.000
 0NG  C11  S08  N07  105.21  3.000
 0NG  O10  S08  N07  108.28  3.000
 0NG  H7   C11  H6   110.35  3.000
 0NG  H7   C11  CL1  109.85  3.000
 0NG  H6   C11  CL1  109.58  3.000
 0NG  H7   C11  S08  108.65  3.000
 0NG  H6   C11  S08  109.25  3.000
 0NG  CL1  C11  S08  109.14  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
 0NG  Var_01  S08  N07  C06  B03   149.98  30.0  1
 0NG  Var_02  N07  C06  B03  O04   -18.47  30.0  2
 0NG  Var_03  O10  S08  N07  C06   -47.12  30.0  1
 0NG  Var_04  CL1  C11  S08  N07  -176.95  30.0  1

