# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 29 10:18:03 2020
#   Inital geometry file: a 96 line input string
#   Ligand name: phosphonooxy-[[[4-(1~{H}-1,2,3,4-tetrazol-5-yl)-2-(trifluoromethyl)phenyl]sulfonylamino]methyl]borinic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OB(CN[S](=O)(=O)c1ccc(cc1C(F)(F)F)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
 A0Y  A0Y  'phosphonooxy-[[[4-(1~{H}-1,2,3,4-tetrazol-5-yl)-2-(trifluoromethyl)phenyl]sulfonylamino]methyl]borinic acid'  ligand  37  27  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_A0Y
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
 A0Y  C4   C  CH2   0  -0.541  -1.8588  -0.3908  -0.8926
 A0Y  S6   S  S     0   1.383  -0.0133  -2.2993  -1.1872
 A0Y  B1   B  B     0   0.617  -3.2023  -0.0148  -0.1519
 A0Y  O2   O  OH1   0  -0.611  -3.7630  -0.8615   0.7238
 A0Y  O3   O  O2    0  -0.574  -3.7198   1.2308  -0.4801
 A0Y  N5   N  NC1   0  -0.735  -1.3766  -1.7100  -0.5075
 A0Y  O7   O  OS    0  -0.640   0.2464  -3.6018  -0.6091
 A0Y  O8   O  OS    0  -0.639  -0.1664  -2.1704  -2.6248
 A0Y  C9   C  CR6   0  -0.229   1.3193  -1.1733  -0.7351
 A0Y  C10  C  CR6   0  -0.134   1.9910  -1.1645   0.4978
 A0Y  C11  C  CR16  0  -0.322   2.9864  -0.2264   0.7093
 A0Y  C12  C  CR6   0   0.101   3.3197   0.7110  -0.2661
 A0Y  C13  C  CR16  0  -0.258   2.6437   0.7031  -1.4744
 A0Y  C14  C  CR16  0  -0.213   1.6537  -0.2374  -1.7025
 A0Y  C15  C  CR5   0   0.518   4.3726   1.6749   0.0224
 A0Y  N16  N  NR15  0  -0.503   4.8662   2.5955  -0.8096
 A0Y  N17  N  N     0  -0.062   5.8045   3.2801  -0.1848
 A0Y  N18  N  N     0  -0.132   5.8831   2.7953   0.9922
 A0Y  N19  N  N     0  -0.335   5.0160   1.8029   1.1600
 A0Y  C20  C  CT    0   1.075   1.7344  -2.1484   1.6139
 A0Y  F21  F  F     0  -0.295   2.2829  -1.7382   2.7599
 A0Y  F22  F  F     0  -0.313   0.4299  -2.3077   1.8634
 A0Y  F23  F  F     0  -0.299   2.2535  -3.3460   1.3466
 A0Y  P1   P  P     0   1.483  -5.0135   1.9505   0.1288
 A0Y  O5   O  OH1   0  -0.722  -5.6802   2.4260  -1.2327
 A0Y  O6   O  O     0  -0.709  -5.8191   1.1016   1.0332
 A0Y  O9   O  OH1   0  -0.723  -4.4761   3.2324   0.8948
 A0Y  H1   H  HCH2  0   0.285  -2.0515  -0.3769  -1.9680
 A0Y  H2   H  HCH2  0   0.269  -1.1176   0.3981  -0.7034
 A0Y  H3   H  HOH1  0   0.491  -4.5906  -0.5497   1.1226
 A0Y  H4   H  HNC1  0   0.415  -1.4715  -1.9519   0.4703
 A0Y  H5   H  HCR6  0   0.293   3.5280  -0.2086   1.6437
 A0Y  H6   H  HCR6  0   0.280   2.8656   1.4151  -2.2576
 A0Y  H7   H  HCR6  0   0.311   1.1480  -0.2326  -2.6562
 A0Y  H8   H  HNR5  0   0.457   4.6380   2.8081  -1.7712
 A0Y  H9   H  HOH1  0   0.508  -6.5095   2.9127  -1.1278
 A0Y  H10  H  HOH1  0   0.504  -3.9949   3.8809   0.3620

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
 A0Y  O6   P1   double    1.479  0.020  1.479
 A0Y  O5   P1   single    1.589  0.020  1.589
 A0Y  P1   O9   single    1.587  0.020  1.587
 A0Y  P1   O3   single    1.601  0.020  1.601
 A0Y  F21  C20  single    1.335  0.020  1.335
 A0Y  F23  C20  single    1.332  0.020  1.332
 A0Y  O3   B1   single    1.388  0.020  1.388
 A0Y  F22  C20  single    1.338  0.020  1.338
 A0Y  O8   S6   double    1.452  0.020  1.452
 A0Y  C20  C10  single    1.510  0.020  1.510
 A0Y  N5   S6   single    1.633  0.020  1.633
 A0Y  N5   C4   single    1.456  0.020  1.456
 A0Y  B1   O2   single    1.341  0.020  1.341
 A0Y  B1   C4   single    1.580  0.020  1.580
 A0Y  S6   C9   single    1.802  0.020  1.802
 A0Y  S6   O7   double    1.448  0.020  1.448
 A0Y  C10  C9   aromatic  1.404  0.020  1.404
 A0Y  C10  C11  aromatic  1.384  0.020  1.384
 A0Y  C9   C14  aromatic  1.387  0.020  1.387
 A0Y  C11  C12  aromatic  1.393  0.020  1.393
 A0Y  C14  C13  aromatic  1.384  0.020  1.384
 A0Y  C12  C13  aromatic  1.384  0.020  1.384
 A0Y  C12  C15  single    1.456  0.020  1.456
 A0Y  N16  C15  aromatic  1.335  0.020  1.335
 A0Y  N16  N17  aromatic  1.319  0.020  1.319
 A0Y  C15  N19  aromatic  1.313  0.020  1.313
 A0Y  N17  N18  aromatic  1.275  0.020  1.275
 A0Y  N19  N18  aromatic  1.328  0.020  1.328
 A0Y  C4   H1   single    0.970  0.020  1.090
 A0Y  C4   H2   single    0.970  0.020  1.090
 A0Y  O2   H3   single    0.850  0.020  0.980
 A0Y  N5   H4   single    0.890  0.020  1.040
 A0Y  C11  H5   single    0.930  0.020  1.080
 A0Y  C13  H6   single    0.930  0.020  1.080
 A0Y  C14  H7   single    0.930  0.020  1.080
 A0Y  N16  H8   single    0.860  0.020  1.020
 A0Y  O5   H9   single    0.850  0.020  0.980
 A0Y  O9   H10  single    0.850  0.020  0.980

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
 A0Y  H2   C4   H1   106.22  3.000
 A0Y  H2   C4   N5   112.42  3.000
 A0Y  H1   C4   N5   109.28  3.000
 A0Y  H2   C4   B1   108.79  3.000
 A0Y  H1   C4   B1   107.97  3.000
 A0Y  N5   C4   B1   111.91  3.000
 A0Y  C9   S6   O8   105.73  3.000
 A0Y  C9   S6   O7   109.22  3.000
 A0Y  O8   S6   O7   119.60  3.000
 A0Y  O7   S6   N5   107.94  3.000
 A0Y  C9   S6   N5   106.70  3.000
 A0Y  O8   S6   N5   106.98  3.000
 A0Y  O3   B1   O2   124.41  3.000
 A0Y  O2   B1   C4   120.77  3.000
 A0Y  O3   B1   C4   114.82  3.000
 A0Y  H3   O2   B1   114.97  3.000
 A0Y  P1   O3   B1   127.93  3.000
 A0Y  H4   N5   S6   113.22  3.000
 A0Y  H4   N5   C4   116.17  3.000
 A0Y  S6   N5   C4   119.54  3.000
 A0Y  C14  C9   C10  119.53  3.000
 A0Y  C14  C9   S6   115.14  3.000
 A0Y  C10  C9   S6   125.31  3.000
 A0Y  C20  C10  C11  116.81  3.000
 A0Y  C11  C10  C9   118.85  3.000
 A0Y  C20  C10  C9   124.31  3.000
 A0Y  H5   C11  C12  118.33  3.000
 A0Y  H5   C11  C10  120.26  3.000
 A0Y  C12  C11  C10  121.41  3.000
 A0Y  C15  C12  C13  121.98  3.000
 A0Y  C15  C12  C11  118.66  3.000
 A0Y  C13  C12  C11  119.36  3.000
 A0Y  H6   C13  C14  118.33  3.000
 A0Y  H6   C13  C12  121.88  3.000
 A0Y  C14  C13  C12  119.79  3.000
 A0Y  H7   C14  C13  118.53  3.000
 A0Y  H7   C14  C9   120.42  3.000
 A0Y  C13  C14  C9   121.06  3.000
 A0Y  N19  C15  N16  106.94  3.000
 A0Y  N19  C15  C12  126.18  3.000
 A0Y  N16  C15  C12  126.88  3.000
 A0Y  H8   N16  N17  120.13  3.000
 A0Y  H8   N16  C15  130.85  3.000
 A0Y  N17  N16  C15  109.01  3.000
 A0Y  N18  N17  N16  106.48  3.000
 A0Y  N19  N18  N17  111.12  3.000
 A0Y  N18  N19  C15  106.45  3.000
 A0Y  F23  C20  F22  108.08  3.000
 A0Y  F22  C20  F21  106.09  3.000
 A0Y  F23  C20  F21  106.76  3.000
 A0Y  F22  C20  C10  112.41  3.000
 A0Y  F23  C20  C10  111.79  3.000
 A0Y  F21  C20  C10  111.38  3.000
 A0Y  O9   P1   O6   110.67  3.000
 A0Y  O9   P1   O5   108.29  3.000
 A0Y  O6   P1   O5   117.85  3.000
 A0Y  O9   P1   O3   105.85  3.000
 A0Y  O5   P1   O3    98.49  3.000
 A0Y  O6   P1   O3   114.51  3.000
 A0Y  H9   O5   P1   114.67  3.000
 A0Y  H10  O9   P1   116.36  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
 A0Y  CONST_01  C12  C11  C10  C9      0.00   0.0  0
 A0Y  CONST_02  C12  C13  C14  C9      0.00   0.0  0
 A0Y  CONST_03  C13  C14  C9   C10     0.00   0.0  0
 A0Y  CONST_04  C13  C12  C11  C10     0.00   0.0  0
 A0Y  CONST_05  C15  C12  C11  C10   180.00   0.0  0
 A0Y  CONST_06  C14  C9   C10  C11     0.00   0.0  0
 A0Y  CONST_07  C14  C13  C12  C11     0.00   0.0  0
 A0Y  CONST_08  N16  C15  C12  C11   180.00   0.0  0
 A0Y  CONST_09  N19  C15  C12  C11     0.00   0.0  0
 A0Y  CONST_10  N17  N16  C15  C12   180.00   0.0  0
 A0Y  CONST_11  N18  N19  C15  C12   180.00   0.0  0
 A0Y  CONST_12  N16  C15  C12  C13     0.00   0.0  0
 A0Y  CONST_13  N19  C15  C12  C13   180.00   0.0  0
 A0Y  CONST_14  C15  C12  C13  C14   180.00   0.0  0
 A0Y  CONST_15  N18  N17  N16  C15     0.00   0.0  0
 A0Y  CONST_16  N17  N18  N19  C15     0.00   0.0  0
 A0Y  CONST_17  N18  N19  C15  N16     0.00   0.0  0
 A0Y  CONST_18  N19  N18  N17  N16     0.00   0.0  0
 A0Y  CONST_19  N19  C15  N16  N17     0.00   0.0  0
 A0Y  CONST_20  C11  C10  C9   S6    180.00   0.0  0
 A0Y  CONST_21  C13  C14  C9   S6    180.00   0.0  0
 A0Y  CONST_22  C20  C10  C11  C12   180.00   0.0  0
 A0Y  CONST_23  C20  C10  C9   C14   180.00   0.0  0
 A0Y  CONST_24  H5   C11  C10  C9    180.00   0.0  0
 A0Y  CONST_25  H6   C13  C14  C9    180.00   0.0  0
 A0Y  CONST_26  H7   C14  C9   C10   180.00   0.0  0
 A0Y  CONST_27  H8   N16  C15  C12     0.00   0.0  0
 A0Y  Var_01    C10  C9   S6   N5     80.10  30.0  2
 A0Y  Var_02    F21  C20  C10  C9   -166.14  30.0  3
 A0Y  Var_03    C9   S6   N5   C4     61.59  30.0  3
 A0Y  Var_04    B1   C4   N5   S6    178.73  30.0  3
 A0Y  Var_05    O6   P1   O3   B1     -7.52  30.0  2
 A0Y  Var_06    N5   C4   B1   O2      0.56  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
 A0Y  plan-1  C12  0.020
 A0Y  plan-1  C15  0.020
 A0Y  plan-1  N16  0.020
 A0Y  plan-1  N17  0.020
 A0Y  plan-1  N18  0.020
 A0Y  plan-1  N19  0.020
 A0Y  plan-1  H8   0.020
 A0Y  plan-2  S6   0.020
 A0Y  plan-2  C9   0.020
 A0Y  plan-2  C10  0.020
 A0Y  plan-2  C11  0.020
 A0Y  plan-2  C12  0.020
 A0Y  plan-2  C13  0.020
 A0Y  plan-2  C14  0.020
 A0Y  plan-2  C15  0.020
 A0Y  plan-2  C20  0.020
 A0Y  plan-2  H5   0.020
 A0Y  plan-2  H6   0.020
 A0Y  plan-2  H7   0.020

