# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 13 12:42:54 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  35  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 PERFECT
;

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  -0.534  -1.8431  -0.4932  -1.2087
 A0Y  S6   S  S      0   1.385   0.0190  -2.4102  -1.0322
 A0Y  B1   B  B      0   0.522  -3.0605   0.1363  -0.3833
 A0Y  O2   O  OH1    0  -0.695  -3.3417  -0.3512   0.8428
 A0Y  O3   O  O2     0  -0.628  -3.7319   1.1694  -0.9569
 A0Y  N5   N  NC1    0  -0.738  -1.3743  -1.7176  -0.5684
 A0Y  O7   O  OS     0  -0.648   0.2288  -3.6015  -0.2328
 A0Y  O8   O  OS     0  -0.646  -0.0153  -2.5239  -2.4801
 A0Y  C9   C  CR6    0  -0.227   1.3349  -1.2288  -0.6726
 A0Y  C10  C  CR6    0  -0.138   1.9077  -1.0134   0.5913
 A0Y  C11  C  CR16   0  -0.323   2.9006  -0.0575   0.7221
 A0Y  C12  C  CR6    0   0.100   3.3255   0.7013  -0.3660
 A0Y  C13  C  CR16   0  -0.259   2.7486   0.4900  -1.6068
 A0Y  C14  C  CR16   0  -0.215   1.7639  -0.4723  -1.7530
 A0Y  C15  C  CR5    0   0.518   4.3686   1.6964  -0.1598
 A0Y  N16  N  NR15   0  -0.504   4.8468   2.5544  -1.0644
 A0Y  N17  N  N      0  -0.062   5.7813   3.2960  -0.5017
 A0Y  N18  N  N      0  -0.132   5.8733   2.9050   0.7086
 A0Y  N19  N  N      0  -0.336   5.0181   1.9196   0.9597
 A0Y  C20  C  CT     0   1.074   1.5398  -1.7866   1.8346
 A0Y  F21  F  F      0  -0.297   2.0056  -1.1886   2.9343
 A0Y  F22  F  F      0  -0.312   0.2165  -1.8871   1.9995
 A0Y  F23  F  F      0  -0.299   2.0490  -3.0178   1.8249
 A0Y  P1   P  P      0   1.273  -5.0330   2.0067  -0.2010
 A0Y  O5   O  OP    -1  -0.859  -4.5492   3.4376  -0.1404
 A0Y  O6   O  O      0  -0.860  -6.2163   1.7240  -1.0992
 A0Y  O9   O  OP    -1  -0.884  -5.1154   1.3092   1.1838
 A0Y  H1   H  HCH2   0   0.257  -2.1414  -0.7084  -2.2357
 A0Y  H2   H  HCH2   0   0.243  -1.0508   0.2671  -1.2631
 A0Y  H3   H  HOH1   0   0.475  -4.1176   0.2505   1.1789
 A0Y  H4   H  HNC1   0   0.415  -1.5672  -1.7940   0.4224
 A0Y  H5   H  HCR6   0   0.292   3.3638   0.1188   1.6819
 A0Y  H6   H  HCR6   0   0.278   3.0489   1.0552  -2.4787
 A0Y  H7   H  HCR6   0   0.309   1.3384  -0.6296  -2.7325
 A0Y  H8   H  HNR5   0   0.456   4.6004   2.6975  -2.0344

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   deloc     1.512  0.020  1.512
 A0Y  O5   P1   deloc     1.512  0.020  1.512
 A0Y  P1   O9   deloc     1.553  0.020  1.553
 A0Y  P1   O3   single    1.722  0.020  1.722
 A0Y  F21  C20  single    1.336  0.020  1.336
 A0Y  F23  C20  single    1.332  0.020  1.332
 A0Y  O3   B1   single    1.359  0.020  1.359
 A0Y  F22  C20  single    1.337  0.020  1.337
 A0Y  O8   S6   double    1.453  0.020  1.453
 A0Y  C20  C10  single    1.510  0.020  1.510
 A0Y  N5   S6   single    1.624  0.020  1.624
 A0Y  N5   C4   single    1.459  0.020  1.459
 A0Y  B1   O2   single    1.349  0.020  1.349
 A0Y  B1   C4   single    1.600  0.020  1.600
 A0Y  S6   C9   single    1.805  0.020  1.805
 A0Y  S6   O7   double    1.450  0.020  1.450
 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  1.385  0.020  1.385
 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  1.329  0.020  1.329
 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

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   106.67  3.000
 A0Y  H2   C4   N5   111.75  3.000
 A0Y  H1   C4   N5   109.60  3.000
 A0Y  H2   C4   B1   107.57  3.000
 A0Y  H1   C4   B1   110.80  3.000
 A0Y  N5   C4   B1   110.38  3.000
 A0Y  C9   S6   O8   105.49  3.000
 A0Y  C9   S6   O7   108.81  3.000
 A0Y  O8   S6   O7   119.25  3.000
 A0Y  O7   S6   N5   108.49  3.000
 A0Y  C9   S6   N5   106.83  3.000
 A0Y  O8   S6   N5   107.33  3.000
 A0Y  O3   B1   O2   123.73  3.000
 A0Y  O2   B1   C4   119.04  3.000
 A0Y  O3   B1   C4   117.21  3.000
 A0Y  H3   O2   B1   103.93  3.000
 A0Y  P1   O3   B1   123.89  3.000
 A0Y  H4   N5   S6   114.26  3.000
 A0Y  H4   N5   C4   115.57  3.000
 A0Y  S6   N5   C4   120.55  3.000
 A0Y  C14  C9   C10  119.42  3.000
 A0Y  C14  C9   S6   115.30  3.000
 A0Y  C10  C9   S6   125.26  3.000
 A0Y  C20  C10  C11  116.78  3.000
 A0Y  C11  C10  C9   118.92  3.000
 A0Y  C20  C10  C9   124.28  3.000
 A0Y  H5   C11  C12  118.32  3.000
 A0Y  H5   C11  C10  120.28  3.000
 A0Y  C12  C11  C10  121.40  3.000
 A0Y  C15  C12  C13  121.98  3.000
 A0Y  C15  C12  C11  118.69  3.000
 A0Y  C13  C12  C11  119.33  3.000
 A0Y  H6   C13  C14  118.40  3.000
 A0Y  H6   C13  C12  121.80  3.000
 A0Y  C14  C13  C12  119.80  3.000
 A0Y  H7   C14  C13  118.52  3.000
 A0Y  H7   C14  C9   120.36  3.000
 A0Y  C13  C14  C9   121.12  3.000
 A0Y  N19  C15  N16  106.93  3.000
 A0Y  N19  C15  C12  126.23  3.000
 A0Y  N16  C15  C12  126.84  3.000
 A0Y  H8   N16  N17  120.16  3.000
 A0Y  H8   N16  C15  130.82  3.000
 A0Y  N17  N16  C15  109.02  3.000
 A0Y  N18  N17  N16  106.47  3.000
 A0Y  N19  N18  N17  111.12  3.000
 A0Y  N18  N19  C15  106.46  3.000
 A0Y  F23  C20  F22  108.04  3.000
 A0Y  F22  C20  F21  106.09  3.000
 A0Y  F23  C20  F21  106.65  3.000
 A0Y  F22  C20  C10  112.41  3.000
 A0Y  F23  C20  C10  111.97  3.000
 A0Y  F21  C20  C10  111.33  3.000
 A0Y  O9   P1   O6   113.84  3.000
 A0Y  O9   P1   O5   113.98  3.000
 A0Y  O6   P1   O5   116.82  3.000
 A0Y  O9   P1   O3   102.31  3.000
 A0Y  O5   P1   O3   103.65  3.000
 A0Y  O6   P1   O3   103.86  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     79.71  30.0  2
 A0Y  Var_02    F21  C20  C10  C9   -166.09  30.0  3
 A0Y  Var_03    C9   S6   N5   C4     62.95  30.0  3
 A0Y  Var_04    B1   C4   N5   S6   -168.55  30.0  3
 A0Y  Var_05    O6   P1   O3   B1   -116.65  30.0  3
 A0Y  Var_06    N5   C4   B1   O2     11.17  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

