# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar 18 07:30:02 2020
#   Inital geometry file: a 80 line input string
#   Ligand name: 3-({[(dihydroxyboranyl)methyl]sulfamoyl}methyl)benzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OB(O)CN[S](=O)(=O)Cc1cccc(c1)C(O)=O
#
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
 0N3  0N3  '3-({[(dihydroxyboranyl)methyl]sulfamoyl}methyl)benzoic acid'  ligand  29  18  .  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_0N3
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
 0N3  B03  B  B      0   0.537   5.0889  -0.0048  -0.3712
 0N3  O04  O  OH1    0  -0.620   5.4978  -0.6212   0.7674
 0N3  O05  O  OH1    0  -0.621   5.9886   0.4314  -1.2880
 0N3  C06  C  CH2    0  -0.545   3.5494   0.2692  -0.6564
 0N3  N07  N  NC1    0  -0.748   2.7129  -0.6042   0.1694
 0N3  S08  S  S      0   1.361   1.1859  -0.1295   0.5686
 0N3  O09  O  OS     0  -0.666   0.6163  -1.1958   1.3790
 0N3  O10  O  OS     0  -0.665   1.2805   1.2130   1.1222
 0N3  C11  C  CH2    0  -0.718   0.2485  -0.0265  -0.9672
 0N3  C12  C  C      0   0.139  -1.1263   0.4933  -0.6860
 0N3  C13  C  C1     0  -0.290  -1.3765   1.8623  -0.7178
 0N3  C14  C  C1     0  -0.233  -2.6483   2.3401  -0.4393
 0N3  C15  C  C1     0  -0.297  -3.6706   1.4564  -0.1225
 0N3  C16  C  C      0  -0.085  -3.4375   0.0843  -0.0826
 0N3  C17  C  C      0   0.401  -4.5608  -0.8881   0.2595
 0N3  O18  O  OC    -1  -0.593  -5.6790  -0.3883   0.4868
 0N3  O19  O  O      0  -0.591  -4.2646  -2.0977   0.2810
 0N3  C20  C  C1     0  -0.324  -2.1568  -0.3824  -0.3615
 0N3  H1   H  HOH1   0   0.481   4.7539  -0.8564   1.3346
 0N3  H2   H  HOH1   0   0.489   6.9072   0.2849  -1.0379
 0N3  H3   H  HCH2   0   0.276   3.3552   1.3067  -0.3706
 0N3  H4   H  HCH2   0   0.262   3.3061   0.1894  -1.7203
 0N3  H5   H  HNC1   0   0.418   2.7364  -1.5810  -0.1041
 0N3  H6   H  HCH2   0   0.319   0.8056   0.6277  -1.6402
 0N3  H7   H  HCH2   0   0.319   0.2365  -1.0314  -1.3919
 0N3  H8   H  H      0   0.252  -0.5806   2.5526  -0.9699
 0N3  H9   H  H      0   0.252  -2.8413   3.4049  -0.4696
 0N3  H10  H  H      0   0.247  -4.6614   1.8331   0.0937
 0N3  H12  H  H      0   0.242  -1.9694  -1.4486  -0.3378

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
 0N3  O19  C17  deloc     1.246  0.020  1.246
 0N3  C15  C14  aromatic  1.388  0.020  1.388
 0N3  C15  C16  aromatic  1.392  0.020  1.392
 0N3  C14  C13  aromatic  1.387  0.020  1.387
 0N3  C17  C16  single    1.525  0.020  1.525
 0N3  C17  O18  deloc     1.246  0.020  1.246
 0N3  C16  C20  aromatic  1.391  0.020  1.391
 0N3  C13  C12  aromatic  1.392  0.020  1.392
 0N3  C20  C12  aromatic  1.391  0.020  1.391
 0N3  C12  C11  single    1.496  0.020  1.496
 0N3  C11  S08  single    1.802  0.020  1.802
 0N3  O09  S08  double    1.455  0.020  1.455
 0N3  S08  O10  double    1.455  0.020  1.455
 0N3  S08  N07  single    1.648  0.020  1.648
 0N3  N07  C06  single    1.464  0.020  1.464
 0N3  C06  B03  single    1.589  0.020  1.589
 0N3  B03  O04  single    1.358  0.020  1.358
 0N3  B03  O05  single    1.357  0.020  1.357
 0N3  O04  H1   single    0.850  0.020  0.980
 0N3  O05  H2   single    0.850  0.020  0.980
 0N3  C06  H3   single    0.970  0.020  1.090
 0N3  C06  H4   single    0.970  0.020  1.090
 0N3  N07  H5   single    0.890  0.020  1.040
 0N3  C11  H6   single    0.970  0.020  1.090
 0N3  C11  H7   single    0.970  0.020  1.090
 0N3  C13  H8   single    0.930  0.020  1.080
 0N3  C14  H9   single    0.930  0.020  1.080
 0N3  C15  H10  single    0.930  0.020  1.080
 0N3  C20  H12  single    0.930  0.020  1.080

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
 0N3  C06  B03  O05  117.75  3.000
 0N3  O05  B03  O04  120.86  3.000
 0N3  C06  B03  O04  121.36  3.000
 0N3  H1   O04  B03  111.81  3.000
 0N3  H2   O05  B03  114.08  3.000
 0N3  H4   C06  H3   106.49  3.000
 0N3  H4   C06  N07  112.19  3.000
 0N3  H3   C06  N07  108.49  3.000
 0N3  H4   C06  B03  112.16  3.000
 0N3  H3   C06  B03  106.78  3.000
 0N3  N07  C06  B03  110.44  3.000
 0N3  H5   N07  S08  111.35  3.000
 0N3  H5   N07  C06  114.14  3.000
 0N3  S08  N07  C06  119.61  3.000
 0N3  C11  S08  O10  107.78  3.000
 0N3  O10  S08  O09  119.30  3.000
 0N3  C11  S08  O09  108.23  3.000
 0N3  O10  S08  N07  107.32  3.000
 0N3  O09  S08  N07  106.65  3.000
 0N3  C11  S08  N07  106.97  3.000
 0N3  H7   C11  H6   108.52  3.000
 0N3  H7   C11  C12  112.52  3.000
 0N3  H6   C11  C12  112.12  3.000
 0N3  H7   C11  S08  106.55  3.000
 0N3  H6   C11  S08  107.11  3.000
 0N3  C12  C11  S08  109.73  3.000
 0N3  C20  C12  C13  119.43  3.000
 0N3  C20  C12  C11  120.39  3.000
 0N3  C13  C12  C11  120.16  3.000
 0N3  H8   C13  C14  120.06  3.000
 0N3  H8   C13  C12  119.99  3.000
 0N3  C14  C13  C12  119.94  3.000
 0N3  H9   C14  C15  120.09  3.000
 0N3  H9   C14  C13  119.79  3.000
 0N3  C15  C14  C13  120.13  3.000
 0N3  H10  C15  C16  119.39  3.000
 0N3  H10  C15  C14  119.90  3.000
 0N3  C16  C15  C14  120.71  3.000
 0N3  C20  C16  C17  120.61  3.000
 0N3  C20  C16  C15  118.61  3.000
 0N3  C17  C16  C15  120.77  3.000
 0N3  O19  C17  O18  126.86  3.000
 0N3  O18  C17  C16  116.51  3.000
 0N3  O19  C17  C16  116.62  3.000
 0N3  H12  C20  C16  119.02  3.000
 0N3  H12  C20  C12  119.79  3.000
 0N3  C16  C20  C12  121.18  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
 0N3  CONST_01  C15  C14  C13  C12     0.00   0.0  0
 0N3  CONST_02  C15  C16  C20  C12     0.00   0.0  0
 0N3  CONST_03  C16  C15  C14  C13     0.00   0.0  0
 0N3  CONST_04  C16  C20  C12  C13     0.00   0.0  0
 0N3  CONST_05  C20  C16  C15  C14     0.00   0.0  0
 0N3  CONST_06  C20  C12  C13  C14     0.00   0.0  0
 0N3  CONST_07  C14  C13  C12  C11   180.00   0.0  0
 0N3  CONST_08  C16  C20  C12  C11   180.00   0.0  0
 0N3  CONST_09  C17  C16  C20  C12   180.00   0.0  0
 0N3  CONST_10  C17  C16  C15  C14   180.00   0.0  0
 0N3  CONST_11  H9   C14  C13  C12   180.00   0.0  0
 0N3  CONST_12  H10  C15  C14  C13   180.00   0.0  0
 0N3  CONST_13  H12  C20  C12  C13   180.00   0.0  0
 0N3  CONST_14  H8   C13  C14  C15   180.00   0.0  0
 0N3  Var_01    C13  C12  C11  S08    89.97  30.0  2
 0N3  Var_02    O19  C17  C16  C15  -179.58  30.0  2
 0N3  Var_03    C12  C11  S08  N07  -176.08  30.0  2
 0N3  Var_04    S08  N07  C06  B03   153.80  30.0  2
 0N3  Var_05    N07  C06  B03  O04   -19.69  30.0  2
 0N3  Var_06    C11  S08  N07  C06    64.22  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
 0N3  plan-1  C11  0.020
 0N3  plan-1  C12  0.020
 0N3  plan-1  C13  0.020
 0N3  plan-1  C14  0.020
 0N3  plan-1  C15  0.020
 0N3  plan-1  C16  0.020
 0N3  plan-1  C17  0.020
 0N3  plan-1  C20  0.020
 0N3  plan-1  H8   0.020
 0N3  plan-1  H9   0.020
 0N3  plan-1  H10  0.020
 0N3  plan-1  H12  0.020
 0N3  plan-2  C16  0.020
 0N3  plan-2  C17  0.020
 0N3  plan-2  O18  0.020
 0N3  plan-2  O19  0.020

