# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 17 23:24:38 2020
#   Inital geometry file: a 74 line input string
#   Ligand name: [({[6-(1H-tetrazol-5-yl)pyridin-3-yl]sulfonyl}amino)methyl]boronic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OB(O)CN[S](=O)(=O)c1ccc(nc1)c2[nH]nnn2
#
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
 0NA  0NA  '[({[6-(1H-tetrazol-5-yl)pyridin-3-yl]sulfonyl}amino)methyl]boronic acid'  ligand  28  19  .  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_0NA
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
 0NA  B03  B  B     0   0.541   4.1392  -1.9380   0.0343
 0NA  O04  O  OH1   0  -0.618   5.2132  -1.4042   0.6705
 0NA  O05  O  OH1   0  -0.619   4.1195  -3.2465  -0.3197
 0NA  C06  C  CH2   0  -0.543   2.8783  -1.0523  -0.3622
 0NA  N07  N  NC1   0  -0.740   2.8297   0.1615   0.4522
 0NA  S08  S  S     0   1.380   1.9700   1.4579  -0.0714
 0NA  O09  O  OS    0  -0.645   2.0773   2.4741   0.9593
 0NA  O10  O  OS    0  -0.644   2.3866   1.7392  -1.4327
 0NA  C11  C  CR6   0  -0.276   0.2741   0.9394  -0.1392
 0NA  C12  C  CR16  0  -0.119  -0.2371   0.3466  -1.2834
 0NA  C13  C  CR16  0  -0.281  -1.5545  -0.0763  -1.2685
 0NA  C14  C  CR6   0   0.239  -2.2903   0.1244  -0.1089
 0NA  C15  C  CR5   0   0.491  -3.6840  -0.2950  -0.0241
 0NA  N16  N  NR15  0  -0.473  -4.4687  -0.1103   1.0376
 0NA  N17  N  N     0  -0.062  -5.6591  -0.6087   0.7788
 0NA  N18  N  N     0  -0.138  -5.6043  -1.0848  -0.4055
 0NA  N19  N  N     0  -0.332  -4.3977  -0.9098  -0.9365
 0NA  N20  N  N     0  -0.428  -1.8017   0.7016   0.9844
 0NA  C21  C  CR16  0  -0.032  -0.5438   1.1010   0.9744
 0NA  H1   H  HOH1  0   0.482   5.1092  -0.4617   0.8436
 0NA  H2   H  HOH1  0   0.490   4.9215  -3.7276  -0.0893
 0NA  H3   H  HCH2  0   0.279   3.0132  -0.7648  -1.4086
 0NA  H4   H  HCR6  0   0.311   0.3642   0.2206  -2.1734
 0NA  H5   H  HCR6  0   0.298  -1.9980  -0.5423  -2.1365
 0NA  H6   H  HNR5  0   0.453  -4.2579   0.3324   1.9226
 0NA  H7   H  HCR6  0   0.301  -0.1762   1.5697   1.8790
 0NA  H8   H  HCH2  0   0.263   1.9464  -1.6249  -0.3085
 0NA  H9   H  HNC1  0   0.423   2.6747  -0.0052   1.4416

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
 0NA  N17  N16  aromatic  1.316  0.020  1.316
 0NA  N17  N18  aromatic  1.278  0.020  1.278
 0NA  N16  C15  aromatic  1.333  0.020  1.333
 0NA  N18  N19  aromatic  1.330  0.020  1.330
 0NA  C15  N19  aromatic  1.311  0.020  1.311
 0NA  C15  C14  single    1.458  0.020  1.458
 0NA  C13  C14  aromatic  1.388  0.020  1.388
 0NA  C13  C12  aromatic  1.384  0.020  1.384
 0NA  C14  N20  aromatic  1.329  0.020  1.329
 0NA  C12  C11  aromatic  1.386  0.020  1.386
 0NA  N20  C21  aromatic  1.320  0.020  1.320
 0NA  C11  C21  aromatic  1.391  0.020  1.391
 0NA  C11  S08  single    1.775  0.020  1.775
 0NA  O10  S08  double    1.451  0.020  1.451
 0NA  S08  O09  double    1.451  0.020  1.451
 0NA  S08  N07  single    1.641  0.020  1.641
 0NA  C06  N07  single    1.463  0.020  1.463
 0NA  C06  B03  single    1.591  0.020  1.591
 0NA  B03  O05  single    1.356  0.020  1.356
 0NA  B03  O04  single    1.358  0.020  1.358
 0NA  O04  H1   single    0.850  0.020  0.980
 0NA  O05  H2   single    0.850  0.020  0.980
 0NA  C06  H3   single    0.970  0.020  1.090
 0NA  C12  H4   single    0.930  0.020  1.080
 0NA  C13  H5   single    0.930  0.020  1.080
 0NA  N16  H6   single    0.860  0.020  1.020
 0NA  C21  H7   single    0.930  0.020  1.080
 0NA  C06  H8   single    0.970  0.020  1.090
 0NA  N07  H9   single    0.890  0.020  1.040

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
 0NA  C06  B03  O05  117.43  3.000
 0NA  O05  B03  O04  120.89  3.000
 0NA  C06  B03  O04  121.66  3.000
 0NA  H1   O04  B03  112.54  3.000
 0NA  H2   O05  B03  114.05  3.000
 0NA  H8   C06  H3   106.82  3.000
 0NA  H8   C06  N07  112.23  3.000
 0NA  H3   C06  N07  108.59  3.000
 0NA  H8   C06  B03  111.78  3.000
 0NA  H3   C06  B03  106.68  3.000
 0NA  N07  C06  B03  110.46  3.000
 0NA  H9   N07  S08  111.14  3.000
 0NA  H9   N07  C06  114.30  3.000
 0NA  S08  N07  C06  119.69  3.000
 0NA  C11  S08  O10  107.17  3.000
 0NA  O10  S08  O09  120.61  3.000
 0NA  C11  S08  O09  107.60  3.000
 0NA  O09  S08  N07  106.72  3.000
 0NA  O10  S08  N07  107.58  3.000
 0NA  C11  S08  N07  106.38  3.000
 0NA  C21  C11  C12  119.58  3.000
 0NA  C21  C11  S08  119.82  3.000
 0NA  C12  C11  S08  120.58  3.000
 0NA  H4   C12  C13  120.18  3.000
 0NA  H4   C12  C11  121.60  3.000
 0NA  C13  C12  C11  118.22  3.000
 0NA  H5   C13  C14  121.06  3.000
 0NA  H5   C13  C12  120.93  3.000
 0NA  C14  C13  C12  118.01  3.000
 0NA  N20  C14  C15  115.37  3.000
 0NA  N20  C14  C13  123.71  3.000
 0NA  C15  C14  C13  120.92  3.000
 0NA  N19  C15  N16  107.38  3.000
 0NA  N19  C15  C14  127.92  3.000
 0NA  N16  C15  C14  124.70  3.000
 0NA  H6   N16  N17  121.75  3.000
 0NA  H6   N16  C15  129.39  3.000
 0NA  N17  N16  C15  108.86  3.000
 0NA  N18  N17  N16  106.53  3.000
 0NA  N19  N18  N17  111.11  3.000
 0NA  N18  N19  C15  106.12  3.000
 0NA  C21  N20  C14  118.39  3.000
 0NA  H7   C21  N20  116.63  3.000
 0NA  H7   C21  C11  121.28  3.000
 0NA  N20  C21  C11  122.09  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
 0NA  CONST_01  C14  C13  C12  C11    0.00   0.0  0
 0NA  CONST_02  C14  N20  C21  C11    0.00   0.0  0
 0NA  CONST_03  C15  C14  C13  C12  180.00   0.0  0
 0NA  CONST_04  N20  C14  C13  C12    0.00   0.0  0
 0NA  CONST_05  N20  C21  C11  C12    0.00   0.0  0
 0NA  CONST_06  N16  C15  C14  C13  180.00   0.0  0
 0NA  CONST_07  N19  C15  C14  C13    0.00   0.0  0
 0NA  CONST_08  C21  N20  C14  C13    0.00   0.0  0
 0NA  CONST_09  C21  C11  C12  C13    0.00   0.0  0
 0NA  CONST_10  N17  N16  C15  C14  180.00   0.0  0
 0NA  CONST_11  N18  N19  C15  C14  180.00   0.0  0
 0NA  CONST_12  N18  N17  N16  C15    0.00   0.0  0
 0NA  CONST_13  N17  N18  N19  C15    0.00   0.0  0
 0NA  CONST_14  C21  N20  C14  C15  180.00   0.0  0
 0NA  CONST_15  N19  N18  N17  N16    0.00   0.0  0
 0NA  CONST_16  N18  N19  C15  N16    0.00   0.0  0
 0NA  CONST_17  N20  C14  C15  N16    0.00   0.0  0
 0NA  CONST_18  N19  C15  N16  N17    0.00   0.0  0
 0NA  CONST_19  N20  C14  C15  N19  180.00   0.0  0
 0NA  CONST_20  C13  C12  C11  S08  180.00   0.0  0
 0NA  CONST_21  N20  C21  C11  S08  180.00   0.0  0
 0NA  CONST_22  H5   C13  C12  C11  180.00   0.0  0
 0NA  CONST_23  H7   C21  C11  C12  180.00   0.0  0
 0NA  CONST_24  H6   N16  C15  C14    0.00   0.0  0
 0NA  CONST_25  H4   C12  C13  C14  180.00   0.0  0
 0NA  Var_01    C12  C11  S08  N07  -88.28  30.0  2
 0NA  Var_02    C11  S08  N07  C06   63.52  30.0  1
 0NA  Var_03    S08  N07  C06  B03  159.25  30.0  3
 0NA  Var_04    N07  C06  B03  O04  -21.02  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
 0NA  plan-1  C14  0.020
 0NA  plan-1  C15  0.020
 0NA  plan-1  N16  0.020
 0NA  plan-1  N17  0.020
 0NA  plan-1  N18  0.020
 0NA  plan-1  N19  0.020
 0NA  plan-1  H6   0.020
 0NA  plan-2  S08  0.020
 0NA  plan-2  C11  0.020
 0NA  plan-2  C12  0.020
 0NA  plan-2  C13  0.020
 0NA  plan-2  C14  0.020
 0NA  plan-2  C15  0.020
 0NA  plan-2  N20  0.020
 0NA  plan-2  C21  0.020
 0NA  plan-2  H4   0.020
 0NA  plan-2  H5   0.020
 0NA  plan-2  H7   0.020

