# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  1 00:02:26 2020
#   Inital geometry file: a 87 line input string
#   Ligand name: phosphonooxy-[[[6-(1~{H}-1,2,3,4-tetrazol-5-yl)pyridin-3-yl]sulfonylamino]methyl]borinic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OB(CN[S](=O)(=O)c1ccc(nc1)c2[nH]nnn2)O[P](O)(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
 QQZ  QQZ  'phosphonooxy-[[[6-(1~{H}-1,2,3,4-tetrazol-5-yl)pyridin-3-yl]sulfonylamino]methyl]borinic acid'  ligand  31  23  .  2021-08-20  2021-08-20  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_QQZ
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
 QQZ  B1   B  B      0   0.522   2.8763   0.1408   0.0825
 QQZ  C2   C  CH2    0  -0.539   1.5970   0.8269  -0.5899
 QQZ  N3   N  NC1    0  -0.730   1.1311   1.9593   0.2032
 QQZ  O4   O  OH1    0  -0.693   3.2634   0.5226   1.3173
 QQZ  O5   O  O2     0  -0.628   3.4968  -0.8326  -0.6343
 QQZ  S7   S  S      0   1.387  -0.2393   2.7381  -0.1991
 QQZ  O8   O  OS     0  -0.655  -0.4644   3.7571   0.8126
 QQZ  O9   O  OS     0  -0.654  -0.1546   3.1029  -1.6026
 QQZ  C10  C  CR6    0  -0.276  -1.5590   1.5551  -0.0617
 QQZ  C11  C  CR16   0  -0.123  -2.1462   1.3101   1.1710
 QQZ  C12  C  CR16   0  -0.279  -3.1509   0.3637   1.2426
 QQZ  C13  C  CR6    0   0.235  -3.5133  -0.2919   0.0725
 QQZ  N14  N  N      0  -0.428  -2.9516  -0.0579  -1.1077
 QQZ  C15  C  CR16   0  -0.036  -1.9929   0.8493  -1.1779
 QQZ  C16  C  CR5    0   0.491  -4.5677  -1.2992   0.0759
 QQZ  N17  N  NR15   0  -0.474  -4.9779  -1.9734  -0.9984
 QQZ  N18  N  N      0  -0.063  -5.9412  -2.7968  -0.6422
 QQZ  N19  N  N      0  -0.138  -6.1152  -2.6315   0.6125
 QQZ  N20  N  N      0  -0.333  -5.2836  -1.7123   1.0942
 QQZ  P1   P  P      0   1.272   4.8885  -1.6904  -0.0946
 QQZ  O2   O  OP    -1  -0.859   4.4582  -3.1390  -0.1440
 QQZ  O3   O  O      0  -0.861   5.9687  -1.2675  -1.0648
 QQZ  O6   O  OP    -1  -0.884   5.0793  -1.1383   1.3432
 QQZ  H1   H  HCH2   0   0.258   1.8417   1.1695  -1.5966
 QQZ  H2   H  HCH2   0   0.242   0.8183   0.0581  -0.7006
 QQZ  H3   H  HNC1   0   0.416   1.2599   1.8761   1.2053
 QQZ  H4   H  HOH1   0   0.474   4.0681  -0.0918   1.5301
 QQZ  H5   H  HCR6   0   0.307  -1.8398   1.8450   2.0601
 QQZ  H6   H  HCR6   0   0.296  -3.6424   0.1442   2.1796
 QQZ  H7   H  HCR6   0   0.300  -1.5635   1.0259  -2.1560
 QQZ  H8   H  HNR5   0   0.452  -4.6529  -1.9176  -1.9549

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
 QQZ  O3   P1   deloc     1.512  0.020  1.512
 QQZ  O6   P1   deloc     1.552  0.020  1.552
 QQZ  P1   O2   deloc     1.512  0.020  1.512
 QQZ  P1   O5   single    1.722  0.020  1.722
 QQZ  O5   B1   single    1.359  0.020  1.359
 QQZ  O9   S7   double    1.453  0.020  1.453
 QQZ  O4   B1   single    1.349  0.020  1.349
 QQZ  B1   C2   single    1.600  0.020  1.600
 QQZ  N3   S7   single    1.627  0.020  1.627
 QQZ  N3   C2   single    1.459  0.020  1.459
 QQZ  S7   O8   double    1.453  0.020  1.453
 QQZ  S7   C10  single    1.778  0.020  1.778
 QQZ  C15  C10  aromatic  1.390  0.020  1.390
 QQZ  C15  N14  aromatic  1.322  0.020  1.322
 QQZ  C10  C11  aromatic  1.387  0.020  1.387
 QQZ  N14  C13  aromatic  1.328  0.020  1.328
 QQZ  C11  C12  aromatic  1.382  0.020  1.382
 QQZ  C13  C12  aromatic  1.389  0.020  1.389
 QQZ  C13  C16  single    1.458  0.020  1.458
 QQZ  N17  C16  aromatic  1.333  0.020  1.333
 QQZ  N17  N18  aromatic  1.316  0.020  1.316
 QQZ  C16  N20  aromatic  1.312  0.020  1.312
 QQZ  N18  N19  aromatic  1.277  0.020  1.277
 QQZ  N20  N19  aromatic  1.330  0.020  1.330
 QQZ  C2   H1   single    0.970  0.020  1.090
 QQZ  C2   H2   single    0.970  0.020  1.090
 QQZ  N3   H3   single    0.890  0.020  1.040
 QQZ  O4   H4   single    0.850  0.020  0.980
 QQZ  C11  H5   single    0.930  0.020  1.080
 QQZ  C12  H6   single    0.930  0.020  1.080
 QQZ  C15  H7   single    0.930  0.020  1.080
 QQZ  N17  H8   single    0.860  0.020  1.020

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
 QQZ  O5   B1   O4   123.67  3.000
 QQZ  O4   B1   C2   119.52  3.000
 QQZ  O5   B1   C2   116.79  3.000
 QQZ  H2   C2   H1   106.58  3.000
 QQZ  H2   C2   N3   111.78  3.000
 QQZ  H1   C2   N3   109.23  3.000
 QQZ  H2   C2   B1   107.98  3.000
 QQZ  H1   C2   B1   110.06  3.000
 QQZ  N3   C2   B1   111.09  3.000
 QQZ  H3   N3   S7   113.01  3.000
 QQZ  H3   N3   C2   115.66  3.000
 QQZ  S7   N3   C2   120.41  3.000
 QQZ  H4   O4   B1   104.08  3.000
 QQZ  P1   O5   B1   124.11  3.000
 QQZ  C10  S7   O9   106.56  3.000
 QQZ  C10  S7   O8   107.33  3.000
 QQZ  O9   S7   O8   120.36  3.000
 QQZ  C10  S7   N3   106.72  3.000
 QQZ  O8   S7   N3   107.10  3.000
 QQZ  O9   S7   N3   108.06  3.000
 QQZ  C15  C10  C11  119.46  3.000
 QQZ  C11  C10  S7   120.03  3.000
 QQZ  C15  C10  S7   120.50  3.000
 QQZ  H5   C11  C12  120.12  3.000
 QQZ  H5   C11  C10  121.54  3.000
 QQZ  C12  C11  C10  118.34  3.000
 QQZ  H6   C12  C13  121.05  3.000
 QQZ  H6   C12  C11  120.97  3.000
 QQZ  C13  C12  C11  117.98  3.000
 QQZ  C16  C13  N14  115.45  3.000
 QQZ  C16  C13  C12  120.84  3.000
 QQZ  N14  C13  C12  123.71  3.000
 QQZ  C15  N14  C13  118.36  3.000
 QQZ  H7   C15  N14  116.59  3.000
 QQZ  H7   C15  C10  121.25  3.000
 QQZ  N14  C15  C10  122.15  3.000
 QQZ  N20  C16  N17  107.36  3.000
 QQZ  N20  C16  C13  127.89  3.000
 QQZ  N17  C16  C13  124.75  3.000
 QQZ  H8   N17  N18  121.69  3.000
 QQZ  H8   N17  C16  129.43  3.000
 QQZ  N18  N17  C16  108.87  3.000
 QQZ  N19  N18  N17  106.53  3.000
 QQZ  N20  N19  N18  111.10  3.000
 QQZ  N19  N20  C16  106.13  3.000
 QQZ  O6   P1   O3   114.02  3.000
 QQZ  O6   P1   O2   113.96  3.000
 QQZ  O3   P1   O2   116.76  3.000
 QQZ  O2   P1   O5   103.71  3.000
 QQZ  O6   P1   O5   102.27  3.000
 QQZ  O3   P1   O5   103.71  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
 QQZ  CONST_01  C13  N14  C15  C10     0.00   0.0  0
 QQZ  CONST_02  C13  C12  C11  C10     0.00   0.0  0
 QQZ  CONST_03  N14  C15  C10  C11     0.00   0.0  0
 QQZ  CONST_04  N14  C13  C12  C11     0.00   0.0  0
 QQZ  CONST_05  C16  C13  C12  C11   180.00   0.0  0
 QQZ  CONST_06  C15  C10  C11  C12     0.00   0.0  0
 QQZ  CONST_07  C15  N14  C13  C12     0.00   0.0  0
 QQZ  CONST_08  N17  C16  C13  C12   180.00   0.0  0
 QQZ  CONST_09  N20  C16  C13  C12     0.00   0.0  0
 QQZ  CONST_10  N18  N17  C16  C13   180.00   0.0  0
 QQZ  CONST_11  N19  N20  C16  C13   180.00   0.0  0
 QQZ  CONST_12  N17  C16  C13  N14     0.00   0.0  0
 QQZ  CONST_13  N20  C16  C13  N14   180.00   0.0  0
 QQZ  CONST_14  C16  C13  N14  C15   180.00   0.0  0
 QQZ  CONST_15  N19  N18  N17  C16     0.00   0.0  0
 QQZ  CONST_16  N18  N19  N20  C16     0.00   0.0  0
 QQZ  CONST_17  N19  N20  C16  N17     0.00   0.0  0
 QQZ  CONST_18  N20  N19  N18  N17     0.00   0.0  0
 QQZ  CONST_19  N20  C16  N17  N18     0.00   0.0  0
 QQZ  CONST_20  N14  C15  C10  S7    180.00   0.0  0
 QQZ  CONST_21  C12  C11  C10  S7    180.00   0.0  0
 QQZ  CONST_22  H6   C12  C11  C10   180.00   0.0  0
 QQZ  CONST_23  H7   C15  C10  C11   180.00   0.0  0
 QQZ  CONST_24  H5   C11  C12  C13   180.00   0.0  0
 QQZ  CONST_25  H8   N17  C16  C13     0.00   0.0  0
 QQZ  Var_01    C15  C10  S7   N3    -95.04  30.0  2
 QQZ  Var_02    C10  S7   N3   C2     62.37  30.0  3
 QQZ  Var_03    O3   P1   O5   B1   -114.33  30.0  3
 QQZ  Var_04    S7   N3   C2   B1   -174.35  30.0  2
 QQZ  Var_05    O5   B1   C2   N3   -172.89  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
 QQZ  plan-1  C13  0.020
 QQZ  plan-1  C16  0.020
 QQZ  plan-1  N17  0.020
 QQZ  plan-1  N18  0.020
 QQZ  plan-1  N19  0.020
 QQZ  plan-1  N20  0.020
 QQZ  plan-1  H8   0.020
 QQZ  plan-2  S7   0.020
 QQZ  plan-2  C10  0.020
 QQZ  plan-2  C11  0.020
 QQZ  plan-2  C12  0.020
 QQZ  plan-2  C13  0.020
 QQZ  plan-2  N14  0.020
 QQZ  plan-2  C15  0.020
 QQZ  plan-2  C16  0.020
 QQZ  plan-2  H5   0.020
 QQZ  plan-2  H6   0.020
 QQZ  plan-2  H7   0.020

