# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar 18 00:58:16 2020
#   Inital geometry file: a 77 line input string
#   Ligand name: [({[4-(1H-tetrazol-5-yl)phenyl]sulfonyl}amino)methyl]boronic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OB(O)CN[S](=O)(=O)c1ccc(cc1)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
 0N4  0N4  '[({[4-(1H-tetrazol-5-yl)phenyl]sulfonyl}amino)methyl]boronic acid'  ligand  29  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_0N4
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
 0N4  B03  B  B     0   0.546   3.8669   2.0904  -0.1267
 0N4  O04  O  OH1   0  -0.622   4.5244   1.8208  -1.2800
 0N4  O05  O  OH1   0  -0.616   4.0178   3.2988   0.4780
 0N4  C06  C  CH2   0  -0.549   2.9209   0.9741   0.4936
 0N4  N07  N  NC1   0  -0.727   2.9289  -0.2535  -0.2909
 0N4  S08  S  S     0   1.379   2.0344  -1.5318   0.2083
 0N4  O09  O  OS    0  -0.654   2.2243  -2.5825  -0.7776
 0N4  O10  O  OS    0  -0.653   2.3565  -1.7703   1.6047
 0N4  C11  C  CR6   0  -0.206   0.3339  -1.0190   0.1363
 0N4  C12  C  CR16  0  -0.216  -0.2746  -0.4788   1.2614
 0N4  C13  C  CR16  0  -0.261  -1.5853  -0.0418   1.1788
 0N4  C14  C  CR6   0   0.067  -2.2869  -0.1507  -0.0196
 0N4  C15  C  CR5   0   0.505  -3.6661   0.3158  -0.0762
 0N4  N16  N  NR15  0  -0.501  -4.5380   0.1176  -1.0688
 0N4  N17  N  N     0  -0.066  -5.6850   0.6903  -0.7567
 0N4  N18  N  N     0  -0.135  -5.5216   1.2235   0.3900
 0N4  N19  N  N     0  -0.336  -4.2901   1.0156   0.8446
 0N4  C20  C  CR16  0  -0.266  -1.6635  -0.6984  -1.1393
 0N4  C21  C  CR16  0  -0.217  -0.3528  -1.1326  -1.0651
 0N4  H1   H  HOH1  0   0.492   5.0737   2.5439  -1.6016
 0N4  H2   H  HOH1  0   0.484   3.5057   3.4032   1.2851
 0N4  H3   H  HCH2  0   0.278   3.2736   0.7505   1.5032
 0N4  H4   H  HCR6  0   0.296   0.2533  -0.4043   2.2020
 0N4  H5   H  HCR6  0   0.282  -2.0637   0.3760   2.0535
 0N4  H6   H  HNR5  0   0.454  -4.4427  -0.3871  -1.9392
 0N4  H7   H  HCR6  0   0.271  -2.1840  -0.7902  -2.0831
 0N4  H8   H  HCR6  0   0.296   0.1169  -1.5575  -1.9413
 0N4  H9   H  HCH2  0   0.259   1.9093   1.3889   0.6094
 0N4  H10  H  HNC1  0   0.415   2.8828  -0.1274  -1.2957

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
 0N4  B03  O05  single    1.360  0.020  1.360
 0N4  B03  O04  single    1.355  0.020  1.355
 0N4  O04  H1   single    0.850  0.020  0.980
 0N4  O05  H2   single    0.850  0.020  0.980
 0N4  C06  N07  single    1.457  0.020  1.457
 0N4  C06  B03  single    1.589  0.020  1.589
 0N4  C06  H3   single    0.970  0.020  1.090
 0N4  S08  O09  double    1.453  0.020  1.453
 0N4  S08  N07  single    1.638  0.020  1.638
 0N4  O10  S08  double    1.453  0.020  1.453
 0N4  C11  C21  aromatic  1.388  0.020  1.388
 0N4  C11  S08  single    1.778  0.020  1.778
 0N4  C12  C11  aromatic  1.388  0.020  1.388
 0N4  C12  H4   single    0.930  0.020  1.080
 0N4  C13  C14  aromatic  1.393  0.020  1.393
 0N4  C13  C12  aromatic  1.384  0.020  1.384
 0N4  C13  H5   single    0.930  0.020  1.080
 0N4  C14  C20  aromatic  1.394  0.020  1.394
 0N4  C15  N19  aromatic  1.314  0.020  1.314
 0N4  C15  C14  single    1.457  0.020  1.457
 0N4  N16  C15  aromatic  1.336  0.020  1.336
 0N4  N16  H6   single    0.860  0.020  1.020
 0N4  N17  N16  aromatic  1.320  0.020  1.320
 0N4  N17  N18  aromatic  1.275  0.020  1.275
 0N4  N18  N19  aromatic  1.329  0.020  1.329
 0N4  C20  C21  aromatic  1.383  0.020  1.383
 0N4  C20  H7   single    0.930  0.020  1.080
 0N4  C21  H8   single    0.930  0.020  1.080
 0N4  C06  H9   single    0.970  0.020  1.090
 0N4  N07  H10  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
 0N4  C06  B03  O05  121.12  3.000
 0N4  C06  B03  O04  118.78  3.000
 0N4  O05  B03  O04  120.11  3.000
 0N4  H1   O04  B03  114.31  3.000
 0N4  H2   O05  B03  114.24  3.000
 0N4  H9   C06  H3   106.08  3.000
 0N4  H9   C06  N07  112.31  3.000
 0N4  H3   C06  N07  108.87  3.000
 0N4  H9   C06  B03  108.89  3.000
 0N4  H3   C06  B03  108.19  3.000
 0N4  N07  C06  B03  112.24  3.000
 0N4  H10  N07  S08  111.98  3.000
 0N4  H10  N07  C06  115.38  3.000
 0N4  S08  N07  C06  119.37  3.000
 0N4  C11  S08  O10  107.36  3.000
 0N4  C11  S08  O09  107.82  3.000
 0N4  O10  S08  O09  120.30  3.000
 0N4  C11  S08  N07  106.55  3.000
 0N4  O10  S08  N07  107.45  3.000
 0N4  O09  S08  N07  106.63  3.000
 0N4  C21  C11  C12  121.08  3.000
 0N4  C12  C11  S08  119.91  3.000
 0N4  C21  C11  S08  118.98  3.000
 0N4  H4   C12  C13  119.51  3.000
 0N4  C13  C12  C11  119.31  3.000
 0N4  H4   C12  C11  121.18  3.000
 0N4  H5   C13  C14  120.23  3.000
 0N4  H5   C13  C12  119.53  3.000
 0N4  C14  C13  C12  120.24  3.000
 0N4  C20  C14  C15  121.20  3.000
 0N4  C15  C14  C13  119.02  3.000
 0N4  C20  C14  C13  119.78  3.000
 0N4  N19  C15  N16  106.84  3.000
 0N4  N16  C15  C14  126.80  3.000
 0N4  N19  C15  C14  126.36  3.000
 0N4  H6   N16  N17  120.16  3.000
 0N4  N17  N16  C15  109.10  3.000
 0N4  H6   N16  C15  130.73  3.000
 0N4  N18  N17  N16  106.43  3.000
 0N4  N19  N18  N17  111.16  3.000
 0N4  N18  N19  C15  106.48  3.000
 0N4  H7   C20  C21  118.44  3.000
 0N4  H7   C20  C14  121.27  3.000
 0N4  C21  C20  C14  120.28  3.000
 0N4  H8   C21  C20  119.45  3.000
 0N4  H8   C21  C11  121.24  3.000
 0N4  C20  C21  C11  119.31  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
 0N4  CONST_01  C14  C20  C21  C11    0.00   0.0  0
 0N4  CONST_02  C14  C13  C12  C11    0.00   0.0  0
 0N4  CONST_03  C20  C21  C11  C12    0.00   0.0  0
 0N4  CONST_04  C20  C14  C13  C12    0.00   0.0  0
 0N4  CONST_05  C15  C14  C13  C12  180.00   0.0  0
 0N4  CONST_06  C21  C20  C14  C13    0.00   0.0  0
 0N4  CONST_07  N19  C15  C14  C13    0.00   0.0  0
 0N4  CONST_08  N16  C15  C14  C13  180.00   0.0  0
 0N4  CONST_09  C21  C11  C12  C13    0.00   0.0  0
 0N4  CONST_10  N18  N19  C15  C14  180.00   0.0  0
 0N4  CONST_11  N17  N16  C15  C14  180.00   0.0  0
 0N4  CONST_12  N17  N18  N19  C15    0.00   0.0  0
 0N4  CONST_13  C21  C20  C14  C15  180.00   0.0  0
 0N4  CONST_14  N18  N17  N16  C15    0.00   0.0  0
 0N4  CONST_15  N18  N19  C15  N16    0.00   0.0  0
 0N4  CONST_16  C20  C14  C15  N16    0.00   0.0  0
 0N4  CONST_17  N19  N18  N17  N16    0.00   0.0  0
 0N4  CONST_18  N19  C15  N16  N17    0.00   0.0  0
 0N4  CONST_19  C20  C14  C15  N19  180.00   0.0  0
 0N4  CONST_20  C20  C21  C11  S08  180.00   0.0  0
 0N4  CONST_21  C13  C12  C11  S08  180.00   0.0  0
 0N4  CONST_22  H7   C20  C21  C11  180.00   0.0  0
 0N4  CONST_23  H5   C13  C12  C11  180.00   0.0  0
 0N4  CONST_24  H8   C21  C11  C12  180.00   0.0  0
 0N4  CONST_25  H4   C12  C13  C14  180.00   0.0  0
 0N4  CONST_26  H6   N16  C15  C14    0.00   0.0  0
 0N4  Var_01    C21  C11  S08  N07   85.36  30.0  2
 0N4  Var_02    C11  S08  N07  C06   63.99  30.0  1
 0N4  Var_03    S08  N07  C06  B03  178.84  30.0  3
 0N4  Var_04    N07  C06  B03  O04    1.67  30.0  2

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
 0N4  plan-1  C14  0.020
 0N4  plan-1  C15  0.020
 0N4  plan-1  N16  0.020
 0N4  plan-1  N17  0.020
 0N4  plan-1  N18  0.020
 0N4  plan-1  N19  0.020
 0N4  plan-1  H6   0.020
 0N4  plan-2  S08  0.020
 0N4  plan-2  C11  0.020
 0N4  plan-2  C12  0.020
 0N4  plan-2  C13  0.020
 0N4  plan-2  C14  0.020
 0N4  plan-2  C15  0.020
 0N4  plan-2  C20  0.020
 0N4  plan-2  C21  0.020
 0N4  plan-2  H4   0.020
 0N4  plan-2  H5   0.020
 0N4  plan-2  H7   0.020
 0N4  plan-2  H8   0.020

