# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Mar 20 22:29:59 2022
#   Inital geometry file: a 75 line input string
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[S](=O)(=O)CCCCC[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
 Q4B  Q4B  'None                     '  ligand  32  20  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_Q4B
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
 Q4B  O11  O  OS    0  -0.673  15.9871  1.3697  17.5258
 Q4B  S8   S  S     0   1.344  15.9318  1.3840  16.0711
 Q4B  O5   O  OS    0  -0.673  14.7625  0.8373  15.3988
 Q4B  N4   N  NC2   0  -0.876  17.2270  0.5119  15.5422
 Q4B  C6   C  CH2   0  -0.616  16.1667  3.0700  15.5146
 Q4B  C2   C  CH2   0  -0.440  15.0784  3.9974  16.0412
 Q4B  C1   C  CH2   0  -0.454  15.3073  5.4407  15.6012
 Q4B  C9   C  CH2   0  -0.469  15.0261  5.6886  14.1234
 Q4B  C10  C  CH2   0  -0.434  15.3637  7.1019  13.6626
 Q4B  C7   C  C     0  -0.215  16.8437  7.3670  13.4686
 Q4B  B5   B  B     0   0.116  18.0427  6.9411  14.4045
 Q4B  B6   B  B     0  -0.091  19.2289  8.0734  14.3552
 Q4B  B9   B  B     0   0.107  18.6011  9.1287  13.2830
 Q4B  B1   B  B     0  -0.039  18.5940  8.4507  11.7560
 Q4B  B10  B  B     0   0.087  19.7942  8.0917  12.7903
 Q4B  C3   C  CT    0  -0.223  17.2373  8.6999  12.7023
 Q4B  B7   B  B     0   0.047  19.3768  6.6712  13.4544
 Q4B  B3   B  B     0   0.013  17.9220  6.1417  12.9162
 Q4B  B8   B  B     0  -0.083  18.9804  6.8833  11.8564
 Q4B  B2   B  B     0   0.136  17.4199  7.3236  11.8992
 Q4B  H1   H  HNC2  0   0.412  17.2910  0.4540  14.5315
 Q4B  H2   H  HNC2  0   0.412  18.1084  0.8085  15.9468
 Q4B  H3   H  HCH2  0   0.292  17.1523  3.3830  15.8660
 Q4B  H4   H  HCH2  0   0.293  16.1921  3.0301  14.4243
 Q4B  H5   H  HCH2  0   0.244  14.0972  3.6571  15.7007
 Q4B  H6   H  HCH2  0   0.255  15.0710  3.9548  17.1314
 Q4B  H7   H  HCH2  0   0.246  14.6609  6.0945  16.1921
 Q4B  H8   H  HCH2  0   0.254  16.3336  5.7319  15.8530
 Q4B  H9   H  HCH2  0   0.251  15.5634  4.9697  13.4948
 Q4B  H10  H  HCH2  0   0.252  13.9637  5.5123  13.9381
 Q4B  H11  H  HCH2  0   0.263  14.8424  7.3237  12.7295
 Q4B  H12  H  HCH2  0   0.260  14.9984  7.8239  14.3971

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
 Q4B  O11  S8   double  1.456  0.020  1.456
 Q4B  S8   O5   double  1.455  0.020  1.455
 Q4B  S8   N4   single  1.649  0.020  1.649
 Q4B  S8   C6   single  1.791  0.020  1.791
 Q4B  C6   C2   single  1.524  0.020  1.524
 Q4B  C2   C1   single  1.526  0.020  1.526
 Q4B  C1   C9   single  1.525  0.020  1.525
 Q4B  C9   C10  single  1.524  0.020  1.524
 Q4B  C10  C7   single  1.516  0.020  1.516
 Q4B  C7   B5   single  1.580  0.020  1.580
 Q4B  C7   C3   single  1.587  0.020  1.587
 Q4B  C7   B3   single  1.723  0.020  1.723
 Q4B  B5   B6   single  1.641  0.020  1.641
 Q4B  B5   B7   single  1.660  0.020  1.660
 Q4B  B5   B3   single  1.694  0.020  1.694
 Q4B  B6   B9   single  1.630  0.020  1.630
 Q4B  B6   B10  single  1.664  0.020  1.664
 Q4B  B9   B10  single  1.656  0.020  1.656
 Q4B  B9   C3   single  1.543  0.020  1.543
 Q4B  B1   C3   single  1.673  0.020  1.673
 Q4B  B1   B8   single  1.617  0.020  1.617
 Q4B  B1   B2   single  1.634  0.020  1.634
 Q4B  B10  B7   single  1.623  0.020  1.623
 Q4B  C3   B2   single  1.604  0.020  1.604
 Q4B  B7   B8   single  1.660  0.020  1.660
 Q4B  B3   B8   single  1.671  0.020  1.671
 Q4B  B3   B2   single  1.638  0.020  1.638
 Q4B  B8   B2   single  1.622  0.020  1.622
 Q4B  N4   H1   single  0.890  0.020  1.040
 Q4B  N4   H2   single  0.890  0.020  1.040
 Q4B  C6   H3   single  0.970  0.020  1.090
 Q4B  C6   H4   single  0.970  0.020  1.090
 Q4B  C2   H5   single  0.970  0.020  1.090
 Q4B  C2   H6   single  0.970  0.020  1.090
 Q4B  C1   H7   single  0.970  0.020  1.090
 Q4B  C1   H8   single  0.970  0.020  1.090
 Q4B  C9   H9   single  0.970  0.020  1.090
 Q4B  C9   H10  single  0.970  0.020  1.090
 Q4B  C10  H11  single  0.970  0.020  1.090
 Q4B  C10  H12  single  0.970  0.020  1.090
 Q4B  B7   B6   single  1.673  0.020  1.673
 Q4B  B8   B10  single  1.731  0.020  1.731
 Q4B  C7   B2   single  1.672  0.020  1.672
 Q4B  B1   B10  single  1.625  0.020  1.625
 Q4B  B1   B9   single  1.671  0.020  1.671
 Q4B  B7   B3   single  1.639  0.020  1.639

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
 Q4B  C6   S8   N4   107.18  3.000
 Q4B  C6   S8   O5   108.39  3.000
 Q4B  N4   S8   O5   106.52  3.000
 Q4B  C6   S8   O11  108.34  3.000
 Q4B  N4   S8   O11  106.59  3.000
 Q4B  O5   S8   O11  119.23  3.000
 Q4B  H2   N4   H1   111.06  3.000
 Q4B  H2   N4   S8   113.58  3.000
 Q4B  H1   N4   S8   113.54  3.000
 Q4B  H4   C6   H3   108.11  3.000
 Q4B  H4   C6   C2   112.59  3.000
 Q4B  H3   C6   C2   111.04  3.000
 Q4B  H4   C6   S8   106.20  3.000
 Q4B  H3   C6   S8   106.74  3.000
 Q4B  C2   C6   S8   111.84  3.000
 Q4B  H6   C2   H5   107.05  3.000
 Q4B  H6   C2   C1   109.03  3.000
 Q4B  H5   C2   C1   109.83  3.000
 Q4B  H6   C2   C6   109.04  3.000
 Q4B  H5   C2   C6   110.12  3.000
 Q4B  C1   C2   C6   111.64  3.000
 Q4B  H8   C1   H7   105.70  3.000
 Q4B  H8   C1   C9   110.62  3.000
 Q4B  H7   C1   C9   108.53  3.000
 Q4B  H8   C1   C2   108.99  3.000
 Q4B  H7   C1   C2   108.73  3.000
 Q4B  C9   C1   C2   113.93  3.000
 Q4B  H10  C9   H9   105.88  3.000
 Q4B  H10  C9   C10  108.28  3.000
 Q4B  H9   C9   C10  109.04  3.000
 Q4B  H10  C9   C1   108.51  3.000
 Q4B  H9   C9   C1   111.04  3.000
 Q4B  C10  C9   C1   113.76  3.000
 Q4B  H12  C10  H11  106.30  3.000
 Q4B  H12  C10  C7   107.27  3.000
 Q4B  H11  C10  C7   108.74  3.000
 Q4B  H12  C10  C9   109.59  3.000
 Q4B  H11  C10  C9   109.94  3.000
 Q4B  C7   C10  C9   114.64  3.000
 Q4B  B2   C7   B3    57.66  3.000
 Q4B  B2   C7   C3    58.88  3.000
 Q4B  B3   C7   C3   106.69  3.000
 Q4B  B2   C7   B5   106.70  3.000
 Q4B  B3   C7   B5    61.52  3.000
 Q4B  C3   C7   B5   108.92  3.000
 Q4B  B2   C7   C10  116.87  3.000
 Q4B  B3   C7   C10  121.84  3.000
 Q4B  C3   C7   C10  116.79  3.000
 Q4B  B5   C7   C10  128.18  3.000
 Q4B  B3   B5   B7    58.51  3.000
 Q4B  B3   B5   B6   110.54  3.000
 Q4B  B7   B5   B6    60.91  3.000
 Q4B  B3   B5   C7    63.42  3.000
 Q4B  B7   B5   C7   108.35  3.000
 Q4B  B6   B5   C7   110.18  3.000
 Q4B  B7   B6   B10   58.19  3.000
 Q4B  B7   B6   B9   102.85  3.000
 Q4B  B10  B6   B9    60.34  3.000
 Q4B  B7   B6   B5    60.11  3.000
 Q4B  B10  B6   B5   106.35  3.000
 Q4B  B9   B6   B5   100.84  3.000
 Q4B  C3   B9   B10  110.54  3.000
 Q4B  C3   B9   B1    62.58  3.000
 Q4B  B10  B9   B1    58.47  3.000
 Q4B  B1   B9   B6   109.88  3.000
 Q4B  C3   B9   B6   114.08  3.000
 Q4B  B10  B9   B6    60.84  3.000
 Q4B  B2   B1   B8    59.85  3.000
 Q4B  B2   B1   C3    58.02  3.000
 Q4B  B8   B1   C3   107.64  3.000
 Q4B  B2   B1   B10  108.82  3.000
 Q4B  B8   B1   B10   64.53  3.000
 Q4B  C3   B1   B10  105.78  3.000
 Q4B  B10  B1   B9    60.30  3.000
 Q4B  B2   B1   B9   101.71  3.000
 Q4B  B8   B1   B9   109.60  3.000
 Q4B  C3   B1   B9    54.97  3.000
 Q4B  B8   B10  B7    59.24  3.000
 Q4B  B8   B10  B1    57.54  3.000
 Q4B  B7   B10  B1   105.30  3.000
 Q4B  B1   B10  B9    61.23  3.000
 Q4B  B8   B10  B9   105.01  3.000
 Q4B  B7   B10  B9   103.95  3.000
 Q4B  B1   B10  B6   110.50  3.000
 Q4B  B8   B10  B6   109.88  3.000
 Q4B  B7   B10  B6    61.19  3.000
 Q4B  B9   B10  B6    58.82  3.000
 Q4B  B2   C3   B1    59.77  3.000
 Q4B  B2   C3   B9   109.04  3.000
 Q4B  B1   C3   B9    62.45  3.000
 Q4B  B2   C3   C7    63.21  3.000
 Q4B  B1   C3   C7   110.44  3.000
 Q4B  B9   C3   C7   105.72  3.000
 Q4B  B8   B7   B3    60.87  3.000
 Q4B  B3   B7   B10  112.13  3.000
 Q4B  B8   B7   B10   63.62  3.000
 Q4B  B3   B7   B6   111.66  3.000
 Q4B  B8   B7   B6   112.96  3.000
 Q4B  B10  B7   B6    60.62  3.000
 Q4B  B3   B7   B5    61.78  3.000
 Q4B  B6   B7   B5    58.97  3.000
 Q4B  B8   B7   B5   109.77  3.000
 Q4B  B10  B7   B5   107.38  3.000
 Q4B  B2   B3   B8    58.68  3.000
 Q4B  B2   B3   B7   104.05  3.000
 Q4B  B8   B3   B7    60.19  3.000
 Q4B  B7   B3   B5    59.72  3.000
 Q4B  B2   B3   B5   103.11  3.000
 Q4B  B8   B3   B5   107.62  3.000
 Q4B  B7   B3   C7   102.73  3.000
 Q4B  B2   B3   C7    59.61  3.000
 Q4B  B8   B3   C7   106.50  3.000
 Q4B  B5   B3   C7    55.06  3.000
 Q4B  B2   B8   B3    59.63  3.000
 Q4B  B2   B8   B7   103.83  3.000
 Q4B  B3   B8   B7    58.94  3.000
 Q4B  B2   B8   B10  104.40  3.000
 Q4B  B3   B8   B10  105.39  3.000
 Q4B  B7   B8   B10   57.14  3.000
 Q4B  B10  B8   B1    57.94  3.000
 Q4B  B2   B8   B1    60.58  3.000
 Q4B  B3   B8   B1   108.55  3.000
 Q4B  B7   B8   B1   103.92  3.000
 Q4B  B8   B2   B3    61.68  3.000
 Q4B  B8   B2   C3   110.84  3.000
 Q4B  B3   B2   C3   110.07  3.000
 Q4B  B8   B2   B1    59.58  3.000
 Q4B  B3   B2   B1   109.39  3.000
 Q4B  C3   B2   B1    62.21  3.000
 Q4B  B8   B2   C7   111.31  3.000
 Q4B  B3   B2   C7    62.73  3.000
 Q4B  C3   B2   C7    57.90  3.000
 Q4B  B1   B2   C7   108.18  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
 Q4B  Var_01  B9   B6   B5   C7     -1.64  30.0  1
 Q4B  Var_02  B10  B7   B5   C7     65.38  30.0  1
 Q4B  Var_03  B8   B3   B5   C7     98.14  30.0  1
 Q4B  Var_04  B6   B9   C3   C7      4.39  30.0  1
 Q4B  Var_05  B8   B1   C3   C7      4.39  30.0  1
 Q4B  Var_06  B1   B8   B3   C7      0.06  30.0  1
 Q4B  Var_07  B5   C7   C10  C9    -43.44  30.0  3
 Q4B  Var_08  C7   C10  C9   C1     76.40  30.0  3
 Q4B  Var_09  C2   C6   S8   O11   -60.84  30.0  3
 Q4B  Var_10  C1   C2   C6   S8    178.19  30.0  3
 Q4B  Var_11  C9   C1   C2   C6     72.61  30.0  3
 Q4B  Var_12  C10  C9   C1   C2   -175.30  30.0  3
 Q4B  Var_13  H1   N4   S8   O11  -179.97  30.0  3

