# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Fri May 22 11:46:06 2020
#   Inital geometry file: a 55 line input string
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[S](=O)(=O)NC[C+]123[B-]45[B-]67[B+]89[C@@]1%10[B]8%11%12[B]69%13[B]47%14[B]25%15[B]3%10%11[B]%12%13%14%15
#
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
 26E  26E  'None                     '  ligand  22  17  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_26E
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
 26E  O2   O  OS    0  -0.640  -5.7637   2.0963  14.3032
 26E  S1   S  S     0   1.435  -5.2970   1.3487  15.5755
 26E  O1   O  OS    0  -0.647  -6.4563   1.0287  16.3597
 26E  N2   N  NC2   0  -0.807  -4.4762   0.0132  15.2661
 26E  N1   N  NC1   0  -0.767  -4.1551   2.2991  16.1687
 26E  C3   C  CH2   0  -0.294  -4.1056   3.7484  15.9031
 26E  C7   C  C     0  -0.316  -3.9260   3.9208  14.4199
 26E  B11  B  B     0   0.100  -4.7781   2.8858  13.5274
 26E  B6   B  B     0   0.079  -4.9379   3.7303  12.0490
 26E  B1   B  B     0  -0.006  -4.2114   5.2604  12.1826
 26E  B2   B  B     0   0.021  -5.0817   4.6619  13.4211
 26E  B3   B  B     0   0.085  -3.5638   5.2983  13.6663
 26E  B5   B  B     0   0.092  -3.4617   3.9409  11.4478
 26E  B10  B  B     0  -0.048  -3.7458   2.5347  12.2353
 26E  B9   B  B     0   0.111  -2.3517   3.3995  12.5219
 26E  B4   B  B     0  -0.014  -2.5910   5.0532  12.3305
 26E  C8   C  CT    0  -0.166  -2.4428   4.1894  13.8606
 26E  H1   H  HNC2  0   0.398  -5.0367  -0.8114  15.0785
 26E  H2   H  HNC2  0   0.418  -3.6525   0.1080  14.6805
 26E  H3   H  HNC1  0   0.380  -3.6948   1.9396  16.9980
 26E  H4   H  HCH2  0   0.311  -5.0010   4.2468  16.2743
 26E  H5   H  HCH2  0   0.279  -3.2484   4.1206  16.4596

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
 26E  O2   S1   double  1.548  0.020  1.548
 26E  S1   O1   double  1.436  0.020  1.436
 26E  S1   N2   single  1.598  0.020  1.598
 26E  S1   N1   single  1.600  0.020  1.600
 26E  N1   C3   single  1.474  0.020  1.474
 26E  C3   C7   single  1.504  0.020  1.504
 26E  C7   B11  single  1.611  0.020  1.611
 26E  C7   B2   single  1.698  0.020  1.698
 26E  C7   C8   single  1.608  0.020  1.608
 26E  B11  B6   single  1.710  0.020  1.710
 26E  B6   B2   single  1.665  0.020  1.665
 26E  B6   B10  single  1.699  0.020  1.699
 26E  B1   B2   single  1.628  0.020  1.628
 26E  B1   B3   single  1.619  0.020  1.619
 26E  B1   B4   single  1.640  0.020  1.640
 26E  B2   B3   single  1.664  0.020  1.664
 26E  B3   B4   single  1.670  0.020  1.670
 26E  B3   C8   single  1.589  0.020  1.589
 26E  B5   B4   single  1.666  0.020  1.666
 26E  B9   C8   single  1.557  0.020  1.557
 26E  B4   C8   single  1.763  0.020  1.763
 26E  N2   H1   single  0.890  0.020  1.040
 26E  N2   H2   single  0.890  0.020  1.040
 26E  N1   H3   single  0.890  0.020  1.040
 26E  C3   H4   single  0.970  0.020  1.090
 26E  C3   H5   single  0.970  0.020  1.090
 26E  B5   B1   single  1.686  0.020  1.686
 26E  B5   B6   single  1.608  0.020  1.608
 26E  B5   B9   single  1.637  0.020  1.637
 26E  B5   B10  single  1.637  0.020  1.637
 26E  B6   B1   single  1.699  0.020  1.699
 26E  B10  B9   single  1.665  0.020  1.665
 26E  B10  B11  single  1.691  0.020  1.691
 26E  C7   B3   single  1.611  0.020  1.611
 26E  B4   B9   single  1.682  0.020  1.682
 26E  B2   B11  single  1.805  0.020  1.805

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
 26E  N1   S1   N2   101.63  3.000
 26E  N1   S1   O1   120.41  3.000
 26E  N2   S1   O1   109.53  3.000
 26E  N1   S1   O2   103.48  3.000
 26E  N2   S1   O2   113.54  3.000
 26E  O1   S1   O2   108.25  3.000
 26E  H2   N2   H1   114.68  3.000
 26E  H2   N2   S1   116.78  3.000
 26E  H1   N2   S1   115.55  3.000
 26E  H3   N1   C3   118.72  3.000
 26E  H3   N1   S1   114.62  3.000
 26E  C3   N1   S1   122.76  3.000
 26E  H5   C3   H4   108.47  3.000
 26E  H5   C3   C7   111.79  3.000
 26E  H4   C3   C7   112.43  3.000
 26E  H5   C3   N1   105.70  3.000
 26E  H4   C3   N1   111.13  3.000
 26E  C7   C3   N1   107.12  3.000
 26E  C8   C7   B3    59.15  3.000
 26E  B3   C7   B2    60.31  3.000
 26E  C8   C7   B2   110.52  3.000
 26E  B3   C7   B11  114.15  3.000
 26E  C8   C7   B11  113.75  3.000
 26E  B2   C7   B11   66.07  3.000
 26E  B3   C7   C3   125.88  3.000
 26E  C8   C7   C3   118.19  3.000
 26E  B2   C7   C3   123.29  3.000
 26E  B11  C7   C3   114.18  3.000
 26E  B10  B11  B2   105.19  3.000
 26E  B2   B11  B6    56.46  3.000
 26E  B10  B11  B6    59.93  3.000
 26E  B2   B11  C7    59.29  3.000
 26E  B10  B11  C7   103.53  3.000
 26E  B6   B11  C7   102.19  3.000
 26E  B10  B6   B5    59.26  3.000
 26E  B5   B6   B2   108.31  3.000
 26E  B10  B6   B2   111.35  3.000
 26E  B5   B6   B1    61.24  3.000
 26E  B10  B6   B1   108.97  3.000
 26E  B2   B6   B1    57.87  3.000
 26E  B1   B6   B11  109.68  3.000
 26E  B5   B6   B11  107.59  3.000
 26E  B10  B6   B11   59.47  3.000
 26E  B2   B6   B11   64.65  3.000
 26E  B4   B1   B5    60.08  3.000
 26E  B5   B1   B3   103.87  3.000
 26E  B4   B1   B3    61.66  3.000
 26E  B5   B1   B2   106.35  3.000
 26E  B4   B1   B2   114.40  3.000
 26E  B3   B1   B2    61.66  3.000
 26E  B5   B1   B6    56.71  3.000
 26E  B4   B1   B6   108.40  3.000
 26E  B3   B1   B6   105.32  3.000
 26E  B2   B1   B6    60.01  3.000
 26E  B3   B2   B1    58.92  3.000
 26E  B3   B2   B6   104.87  3.000
 26E  B1   B2   B6    62.12  3.000
 26E  B3   B2   B11  102.37  3.000
 26E  B1   B2   B11  108.46  3.000
 26E  B6   B2   B11   58.89  3.000
 26E  B11  B2   C7    54.64  3.000
 26E  B3   B2   C7    57.27  3.000
 26E  B1   B2   C7   104.13  3.000
 26E  B6   B2   C7   100.48  3.000
 26E  C8   B3   B4    65.45  3.000
 26E  C8   B3   B2   113.24  3.000
 26E  B4   B3   B2   110.93  3.000
 26E  C8   B3   B1   112.20  3.000
 26E  B4   B3   B1    59.79  3.000
 26E  B2   B3   B1    59.42  3.000
 26E  C8   B3   C7    60.31  3.000
 26E  B4   B3   C7   112.30  3.000
 26E  B2   B3   C7    62.41  3.000
 26E  B1   B3   C7   108.58  3.000
 26E  B4   B5   B9    61.22  3.000
 26E  B9   B5   B10   61.17  3.000
 26E  B4   B5   B10  114.18  3.000
 26E  B10  B5   B1   112.68  3.000
 26E  B9   B5   B1   105.93  3.000
 26E  B4   B5   B1    58.59  3.000
 26E  B10  B5   B6    63.14  3.000
 26E  B9   B5   B6   109.51  3.000
 26E  B1   B5   B6    62.05  3.000
 26E  B4   B5   B6   111.67  3.000
 26E  B9   B10  B5    59.42  3.000
 26E  B9   B10  B6   103.94  3.000
 26E  B5   B10  B6    57.60  3.000
 26E  B9   B10  B11  105.77  3.000
 26E  B5   B10  B11  107.17  3.000
 26E  B6   B10  B11   60.60  3.000
 26E  C8   B9   B4    65.84  3.000
 26E  B4   B9   B10  111.83  3.000
 26E  C8   B9   B10  111.25  3.000
 26E  B4   B9   B5    60.24  3.000
 26E  B10  B9   B5    59.41  3.000
 26E  C8   B9   B5   110.90  3.000
 26E  C8   B4   B9    53.67  3.000
 26E  B9   B4   B5    58.54  3.000
 26E  C8   B4   B5   100.17  3.000
 26E  B9   B4   B3    97.83  3.000
 26E  C8   B4   B3    55.04  3.000
 26E  B5   B4   B3   102.55  3.000
 26E  B9   B4   B1   105.97  3.000
 26E  C8   B4   B1   102.90  3.000
 26E  B5   B4   B1    61.33  3.000
 26E  B3   B4   B1    58.55  3.000
 26E  B4   C8   B9    60.49  3.000
 26E  B4   C8   B3    59.51  3.000
 26E  B9   C8   B3   106.87  3.000
 26E  B4   C8   C7   107.83  3.000
 26E  B9   C8   C7   105.57  3.000
 26E  B3   C8   C7    60.54  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
 26E  Var_01  B2   B6  B11  C7   -39.64  30.0  1
 26E  Var_02  B3   B1  B2   C7   -36.61  30.0  1
 26E  Var_03  B5   B9  C8   C7    60.88  30.0  1
 26E  Var_04  B1   B4  C8   C7     2.32  30.0  1
 26E  Var_05  B3   C8  C7   B11  104.94  30.0  1
 26E  Var_06  B4   B5  B6   B11  -70.97  30.0  1
 26E  Var_07  C8   B9  B10  B11    1.48  30.0  1
 26E  Var_08  B11  C7  C3   N1    39.75  30.0  3
 26E  Var_09  C7   C3  N1   S1   -62.45  30.0  3
 26E  Var_10  C3   N1  S1   O2    25.35  30.0  3
 26E  Var_11  H1   N2  S1   O2   -83.17  30.0  3

