# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar 18 02:35:28 2020
#   Inital geometry file: a 77 line input string
#   Ligand name: [({[3-chloro-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(c(Cl)c1)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
 0NB  0NB  '[({[3-chloro-4-(1H-tetrazol-5-yl)phenyl]sulfonyl}amino)methyl]boronic acid'  ligand  29  20  .  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_0NB
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
 0NB  B03  B   B     0   0.547   4.2199   1.9417  -0.6829
 0NB  O04  O   OH1   0  -0.622   4.7939   1.3362  -1.7498
 0NB  O05  O   OH1   0  -0.615   4.4342   3.2635  -0.4504
 0NB  C06  C   CH2   0  -0.549   3.2880   1.0779   0.2723
 0NB  N07  N   NC1   0  -0.728   3.2267  -0.3193  -0.1374
 0NB  S08  S   S     0   1.382   2.3367  -1.3788   0.7331
 0NB  O09  O   OS    0  -0.650   2.4309  -2.6593   0.0541
 0NB  O10  O   OS    0  -0.649   2.7338  -1.2529   2.1239
 0NB  C11  C   CR6   0  -0.211   0.6458  -0.8283   0.6218
 0NB  C12  C   CR16  0  -0.212   0.1146  -0.0203   1.6136
 0NB  C13  C   CR16  0  -0.273  -1.1881   0.4289   1.4810
 0NB  C14  C   CR6   0   0.137  -1.9606   0.0808   0.3770
 0NB  C15  C   CR5   0   0.441  -3.3285   0.5854   0.2868
 0NB  N16  N   NR15  0  -0.460  -4.2075   0.5722   1.2916
 0NB  N17  N   N     0  -0.065  -5.3254   1.1421   0.8904
 0NB  N18  N   N     0  -0.141  -5.1355   1.4956  -0.3207
 0NB  N19  N   N     0  -0.314  -3.9132   1.1686  -0.7323
 0NB  C20  C   CR6   0  -0.065  -1.4014  -0.7413  -0.6037
 0NB  CL2  CL  CL    0  -0.082  -2.3246  -1.2506  -1.9645
 0NB  C22  C   CR16  0  -0.173  -0.1010  -1.1990  -0.4866
 0NB  H1   H   HOH1  0   0.493   5.3331   1.9172  -2.2977
 0NB  H2   H   HOH1  0   0.485   3.9846   3.6087   0.3264
 0NB  H3   H   HCH2  0   0.279   3.6864   1.1326   1.2882
 0NB  H4   H   HCH2  0   0.260   2.2929   1.5429   0.3087
 0NB  H5   H   HNC1  0   0.418   3.1450  -0.4809  -1.1349
 0NB  H6   H   HCR6  0   0.301   0.6914   0.2619   2.4827
 0NB  H7   H   HCR6  0   0.295  -1.6041   1.0725   2.2448
 0NB  H8   H   HNR5  0   0.458  -4.1252   0.1855   2.2231
 0NB  H9   H   HCR6  0   0.313   0.3104  -1.8456  -1.2498

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
 0NB  N17  N16  aromatic  1.317  0.020  1.317
 0NB  N17  N18  aromatic  1.276  0.020  1.276
 0NB  N16  C15  aromatic  1.335  0.020  1.335
 0NB  N18  N19  aromatic  1.331  0.020  1.331
 0NB  C15  N19  aromatic  1.312  0.020  1.312
 0NB  C15  C14  single    1.461  0.020  1.461
 0NB  C13  C14  aromatic  1.392  0.020  1.392
 0NB  C13  C12  aromatic  1.384  0.020  1.384
 0NB  C14  C20  aromatic  1.397  0.020  1.397
 0NB  C12  C11  aromatic  1.385  0.020  1.385
 0NB  C20  CL2  single    1.721  0.020  1.721
 0NB  C20  C22  aromatic  1.384  0.020  1.384
 0NB  C11  C22  aromatic  1.387  0.020  1.387
 0NB  C11  S08  single    1.782  0.020  1.782
 0NB  O10  S08  double    1.452  0.020  1.452
 0NB  S08  O09  double    1.452  0.020  1.452
 0NB  S08  N07  single    1.635  0.020  1.635
 0NB  C06  N07  single    1.457  0.020  1.457
 0NB  C06  B03  single    1.590  0.020  1.590
 0NB  B03  O05  single    1.359  0.020  1.359
 0NB  B03  O04  single    1.354  0.020  1.354
 0NB  O04  H1   single    0.850  0.020  0.980
 0NB  O05  H2   single    0.850  0.020  0.980
 0NB  C06  H3   single    0.970  0.020  1.090
 0NB  C06  H4   single    0.970  0.020  1.090
 0NB  N07  H5   single    0.890  0.020  1.040
 0NB  C12  H6   single    0.930  0.020  1.080
 0NB  C13  H7   single    0.930  0.020  1.080
 0NB  N16  H8   single    0.860  0.020  1.020
 0NB  C22  H9   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
 0NB  C06  B03  O05  121.21  3.000
 0NB  O05  B03  O04  120.18  3.000
 0NB  C06  B03  O04  118.61  3.000
 0NB  H1   O04  B03  114.55  3.000
 0NB  H2   O05  B03  114.43  3.000
 0NB  H4   C06  H3   106.15  3.000
 0NB  H4   C06  N07  112.15  3.000
 0NB  H3   C06  N07  108.95  3.000
 0NB  H4   C06  B03  108.71  3.000
 0NB  H3   C06  B03  108.53  3.000
 0NB  N07  C06  B03  112.12  3.000
 0NB  H5   N07  S08  112.13  3.000
 0NB  H5   N07  C06  115.65  3.000
 0NB  S08  N07  C06  119.64  3.000
 0NB  C11  S08  O10  107.01  3.000
 0NB  O10  S08  O09  120.44  3.000
 0NB  C11  S08  O09  107.74  3.000
 0NB  O09  S08  N07  106.69  3.000
 0NB  O10  S08  N07  107.76  3.000
 0NB  C11  S08  N07  106.45  3.000
 0NB  C22  C11  C12  121.44  3.000
 0NB  C22  C11  S08  118.58  3.000
 0NB  C12  C11  S08  119.96  3.000
 0NB  H6   C12  C13  119.64  3.000
 0NB  H6   C12  C11  121.57  3.000
 0NB  C13  C12  C11  118.79  3.000
 0NB  H7   C13  C14  119.70  3.000
 0NB  H7   C13  C12  119.15  3.000
 0NB  C14  C13  C12  121.14  3.000
 0NB  C20  C14  C15  122.34  3.000
 0NB  C20  C14  C13  118.82  3.000
 0NB  C15  C14  C13  118.84  3.000
 0NB  N19  C15  N16  107.20  3.000
 0NB  N19  C15  C14  128.24  3.000
 0NB  N16  C15  C14  124.52  3.000
 0NB  H8   N16  N17  120.97  3.000
 0NB  H8   N16  C15  130.02  3.000
 0NB  N17  N16  C15  108.98  3.000
 0NB  N18  N17  N16  106.42  3.000
 0NB  N19  N18  N17  111.24  3.000
 0NB  N18  N19  C15  106.17  3.000
 0NB  C22  C20  CL2  118.24  3.000
 0NB  C22  C20  C14  120.77  3.000
 0NB  CL2  C20  C14  120.96  3.000
 0NB  H9   C22  C20  119.71  3.000
 0NB  H9   C22  C11  121.25  3.000
 0NB  C20  C22  C11  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
 0NB  CONST_01  C14  C13  C12  C11    0.00   0.0  0
 0NB  CONST_02  C14  C20  C22  C11    0.00   0.0  0
 0NB  CONST_03  C15  C14  C13  C12  180.00   0.0  0
 0NB  CONST_04  C20  C14  C13  C12    0.00   0.0  0
 0NB  CONST_05  C20  C22  C11  C12    0.00   0.0  0
 0NB  CONST_08  C22  C20  C14  C13    0.00   0.0  0
 0NB  CONST_09  C22  C11  C12  C13    0.00   0.0  0
 0NB  CONST_10  N17  N16  C15  C14  180.00   0.0  0
 0NB  CONST_11  N18  N19  C15  C14  180.00   0.0  0
 0NB  CONST_12  N18  N17  N16  C15    0.00   0.0  0
 0NB  CONST_13  N17  N18  N19  C15    0.00   0.0  0
 0NB  CONST_14  C22  C20  C14  C15  180.00   0.0  0
 0NB  CONST_15  N19  N18  N17  N16    0.00   0.0  0
 0NB  CONST_16  N18  N19  C15  N16    0.00   0.0  0
 0NB  CONST_18  N19  C15  N16  N17    0.00   0.0  0
 0NB  CONST_20  C13  C12  C11  S08  180.00   0.0  0
 0NB  CONST_21  C20  C22  C11  S08  180.00   0.0  0
 0NB  CONST_22  CL2  C20  C22  C11  180.00   0.0  0
 0NB  CONST_23  CL2  C20  C14  C13  180.00   0.0  0
 0NB  CONST_24  CL2  C20  C14  C15    0.00   0.0  0
 0NB  CONST_25  H7   C13  C12  C11  180.00   0.0  0
 0NB  CONST_26  H9   C22  C11  C12  180.00   0.0  0
 0NB  CONST_27  H8   N16  C15  C14    0.00   0.0  0
 0NB  CONST_28  H6   C12  C13  C14  180.00   0.0  0
 0NB  Var_01    C12  C11  S08  N07  -94.87  30.0  3
 0NB  Var_02    C11  S08  N07  C06   62.97  30.0  1
 0NB  Var_03    S08  N07  C06  B03  179.04  30.0  3
 0NB  Var_04    N07  C06  B03  O04    2.17  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
 0NB  plan-1  C14  0.020
 0NB  plan-1  C15  0.020
 0NB  plan-1  N16  0.020
 0NB  plan-1  N17  0.020
 0NB  plan-1  N18  0.020
 0NB  plan-1  N19  0.020
 0NB  plan-1  H8   0.020
 0NB  plan-2  S08  0.020
 0NB  plan-2  C11  0.020
 0NB  plan-2  C12  0.020
 0NB  plan-2  C13  0.020
 0NB  plan-2  C14  0.020
 0NB  plan-2  C15  0.020
 0NB  plan-2  C20  0.020
 0NB  plan-2  CL2  0.020
 0NB  plan-2  C22  0.020
 0NB  plan-2  H6   0.020
 0NB  plan-2  H7   0.020
 0NB  plan-2  H9   0.020

