# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 29 01:53:02 2020
#   Inital geometry file: a 113 line input string
#   Ligand name: [3-({[4-(phenylsulfonyl)thiophen-2-yl]sulfonyl}amino)phenyl]boronic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OB(O)c1cccc(N[S](=O)(=O)c2scc(c2)[S](=O)(=O)c3ccccc3)c1
#
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
 ETP  ETP  '[3-({[4-(phenylsulfonyl)thiophen-2-yl]sulfonyl}amino)phenyl]boronic acid'  ligand  41  27  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_ETP
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
 ETP  B     B  B     0   0.533   2.6804   0.0376   2.1568
 ETP  O1    O  OH1   0  -0.631   3.5910   1.0462   2.1101
 ETP  O2    O  OH1   0  -0.628   2.9488  -1.2771   1.9384
 ETP  C1    C  CR6   0  -0.070   1.1970   0.4095   2.5162
 ETP  C2    C  CR16  0  -0.351   0.1614  -0.4769   2.2266
 ETP  C3    C  CR6   0   0.286  -1.1535  -0.1829   2.5645
 ETP  N1    N  NC1   0  -0.797  -2.1806  -1.1076   2.2338
 ETP  C4    C  CR16  0  -0.286  -1.4590   1.0091   3.2107
 ETP  C5    C  CR16  0  -0.227  -0.4401   1.9102   3.4833
 ETP  C6    C  CR16  0  -0.321   0.8709   1.6179   3.1359
 ETP  S1    S  S     0   1.373  -3.2594  -0.6818   1.0462
 ETP  O3    O  OS    0  -0.631  -3.8514  -1.9185   0.5806
 ETP  O4    O  OS    0  -0.633  -4.0812   0.4033   1.5444
 ETP  S3    S  S2    0   0.386  -2.2043   1.7343  -0.3741
 ETP  C7    C  CR15  0  -0.451  -1.0929   1.6105  -1.6472
 ETP  C8    C  CR5   0  -0.079  -0.8003   0.3057  -1.9298
 ETP  C9    C  CR15  0  -0.118  -1.4883  -0.6251  -1.1166
 ETP  C10   C  CR5   0  -0.443  -2.2891   0.0268  -0.2298
 ETP  O6    O  OS    0  -0.643  -0.1080  -1.4466  -3.7195
 ETP  O5    O  OS    0  -0.643   0.4719   0.9870  -4.0884
 ETP  C11   C  CR6   0  -0.167   1.8646  -0.3910  -2.3454
 ETP  C16   C  CR16  0  -0.237   2.3023  -1.6772  -2.0660
 ETP  C15   C  CR16  0  -0.233   3.5282  -1.8416  -1.4371
 ETP  C14   C  CR16  0  -0.260   4.2923  -0.7344  -1.0969
 ETP  C13   C  CR16  0  -0.236   3.8347   0.5484  -1.3737
 ETP  C12   C  CR16  0  -0.220   2.6162   0.7278  -2.0071
 ETP  HO1   H  HOH1  0   0.481   4.4993   0.7906   1.9229
 ETP  HO2   H  HOH1  0   0.479   3.8511  -1.4962   1.6883
 ETP  HC2   H  HCR6  0   0.262   0.3770  -1.4154   1.7289
 ETP  HN1   H  HNC1  0   0.425  -1.8483  -2.0566   2.0908
 ETP  HC4   H  HCR6  0   0.277  -2.4751   1.2309   3.5056
 ETP  HC5   H  HCR6  0   0.261  -0.6749   2.8411   3.9825
 ETP  HC6   H  HCR6  0   0.255   1.6479   2.3359   3.3663
 ETP  HC7   H  HCR5  0   0.341  -0.7122   2.4987  -2.1293
 ETP  HC9   H  HCR5  0   0.322  -1.3950  -1.6996  -1.1850
 ETP  HC16  H  HCR6  0   0.285   1.7116  -2.5412  -2.3374
 ETP  HC15  H  HCR6  0   0.276   3.8871  -2.8384  -1.2201
 ETP  HC14  H  HCR6  0   0.282   5.2537  -0.8722  -0.6186
 ETP  HC13  H  HCR6  0   0.276   4.4326   1.4103  -1.1109
 ETP  HC12  H  HCR6  0   0.286   2.2672   1.7264  -2.2344
 ETP  S2    S  S     0   1.221   0.3295  -0.1579  -3.1981

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
 ETP  B    O1    single    1.360  0.020  1.360
 ETP  B    O2    single    1.359  0.020  1.359
 ETP  B    C1    single    1.571  0.020  1.571
 ETP  O1   HO1   single    0.850  0.020  0.980
 ETP  O2   HO2   single    0.850  0.020  0.980
 ETP  C1   C2    aromatic  1.394  0.020  1.394
 ETP  C1   C6    aromatic  1.397  0.020  1.397
 ETP  C2   C3    aromatic  1.389  0.020  1.389
 ETP  C2   HC2   single    0.930  0.020  1.080
 ETP  C3   N1    single    1.421  0.020  1.421
 ETP  C3   C4    aromatic  1.390  0.020  1.390
 ETP  N1   S1    single    1.660  0.020  1.660
 ETP  N1   HN1   single    0.890  0.020  1.040
 ETP  C4   C5    aromatic  1.387  0.020  1.387
 ETP  C4   HC4   single    0.930  0.020  1.080
 ETP  C5   C6    aromatic  1.387  0.020  1.387
 ETP  C5   HC5   single    0.930  0.020  1.080
 ETP  C6   HC6   single    0.930  0.020  1.080
 ETP  S1   O3    double    1.448  0.020  1.448
 ETP  S1   O4    double    1.450  0.020  1.450
 ETP  S1   C10   single    1.753  0.020  1.753
 ETP  S3   C7    aromatic  1.694  0.020  1.694
 ETP  S3   C10   aromatic  1.716  0.020  1.716
 ETP  C7   C8    aromatic  1.367  0.020  1.367
 ETP  C7   HC7   single    0.930  0.020  1.080
 ETP  C8   C9    aromatic  1.415  0.020  1.415
 ETP  C8   S2    single    1.761  0.020  1.761
 ETP  C9   C10   aromatic  1.361  0.020  1.361
 ETP  C9   HC9   single    0.930  0.020  1.080
 ETP  S2   O6    double    1.457  0.020  1.457
 ETP  S2   O5    double    1.457  0.020  1.457
 ETP  S2   C11   single    1.771  0.020  1.771
 ETP  C11  C16   aromatic  1.387  0.020  1.387
 ETP  C11  C12   aromatic  1.390  0.020  1.390
 ETP  C16  C15   aromatic  1.387  0.020  1.387
 ETP  C16  HC16  single    0.930  0.020  1.080
 ETP  C15  C14   aromatic  1.388  0.020  1.388
 ETP  C15  HC15  single    0.930  0.020  1.080
 ETP  C14  C13   aromatic  1.390  0.020  1.390
 ETP  C14  HC14  single    0.930  0.020  1.080
 ETP  C13  C12   aromatic  1.385  0.020  1.385
 ETP  C13  HC13  single    0.930  0.020  1.080
 ETP  C12  HC12  single    0.930  0.020  1.080

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
 ETP  C1    B    O2   116.88  3.000
 ETP  C1    B    O1   117.69  3.000
 ETP  O2    B    O1   125.42  3.000
 ETP  HO1   O1   B    116.23  3.000
 ETP  HO2   O2   B    116.58  3.000
 ETP  C6    C1   C2   117.97  3.000
 ETP  C6    C1   B    121.79  3.000
 ETP  C2    C1   B    120.24  3.000
 ETP  HC2   C2   C3   118.90  3.000
 ETP  HC2   C2   C1   119.88  3.000
 ETP  C3    C2   C1   121.22  3.000
 ETP  C4    C3   N1   120.50  3.000
 ETP  C4    C3   C2   120.17  3.000
 ETP  N1    C3   C2   119.33  3.000
 ETP  HN1   N1   S1   110.58  3.000
 ETP  HN1   N1   C3   113.85  3.000
 ETP  S1    N1   C3   117.99  3.000
 ETP  HC4   C4   C5   120.23  3.000
 ETP  HC4   C4   C3   120.62  3.000
 ETP  C5    C4   C3   119.15  3.000
 ETP  HC5   C5   C6   120.12  3.000
 ETP  HC5   C5   C4   119.35  3.000
 ETP  C6    C5   C4   120.53  3.000
 ETP  HC6   C6   C5   119.02  3.000
 ETP  HC6   C6   C1   120.04  3.000
 ETP  C5    C6   C1   120.93  3.000
 ETP  C10   S1   O4   105.16  3.000
 ETP  C10   S1   O3   109.73  3.000
 ETP  O4    S1   O3   121.20  3.000
 ETP  C10   S1   N1   105.36  3.000
 ETP  O4    S1   N1   108.34  3.000
 ETP  O3    S1   N1   106.06  3.000
 ETP  C10   S3   C7    91.31  3.000
 ETP  HC7   C7   C8   128.13  3.000
 ETP  HC7   C7   S3   120.44  3.000
 ETP  C8    C7   S3   111.44  3.000
 ETP  S2    C8   C9   123.58  3.000
 ETP  S2    C8   C7   122.52  3.000
 ETP  C9    C8   C7   113.90  3.000
 ETP  HC9   C9   C10  124.63  3.000
 ETP  HC9   C9   C8   125.15  3.000
 ETP  C10   C9   C8   110.22  3.000
 ETP  C9    C10  S3   113.13  3.000
 ETP  C9    C10  S1   127.33  3.000
 ETP  S3    C10  S1   119.40  3.000
 ETP  C12   C11  C16  121.79  3.000
 ETP  C12   C11  S2   118.68  3.000
 ETP  C16   C11  S2   119.50  3.000
 ETP  HC16  C16  C15  120.12  3.000
 ETP  HC16  C16  C11  121.20  3.000
 ETP  C15   C16  C11  118.68  3.000
 ETP  HC15  C15  C14  120.23  3.000
 ETP  HC15  C15  C16  119.56  3.000
 ETP  C14   C15  C16  120.21  3.000
 ETP  HC14  C14  C13  119.85  3.000
 ETP  HC14  C14  C15  119.72  3.000
 ETP  C13   C14  C15  120.42  3.000
 ETP  HC13  C13  C12  119.62  3.000
 ETP  HC13  C13  C14  120.35  3.000
 ETP  C12   C13  C14  120.02  3.000
 ETP  HC12  C12  C13  119.96  3.000
 ETP  HC12  C12  C11  121.16  3.000
 ETP  C13   C12  C11  118.87  3.000
 ETP  C11   S2   O5   108.23  3.000
 ETP  C11   S2   O6   108.42  3.000
 ETP  O5    S2   O6   120.36  3.000
 ETP  C11   S2   C8   104.12  3.000
 ETP  O5    S2   C8   107.21  3.000
 ETP  O6    S2   C8   107.33  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
 ETP  CONST_01  C4    C3   C2   C1      0.00   0.0  0
 ETP  CONST_02  C4    C5   C6   C1      0.00   0.0  0
 ETP  CONST_03  C5    C6   C1   C2      0.00   0.0  0
 ETP  CONST_04  C5    C4   C3   C2      0.00   0.0  0
 ETP  CONST_05  C6    C1   C2   C3      0.00   0.0  0
 ETP  CONST_06  C6    C5   C4   C3      0.00   0.0  0
 ETP  CONST_07  C9    C8   C7   S3      0.00   0.0  0
 ETP  CONST_08  C8    C9   C10  S3      0.00   0.0  0
 ETP  CONST_09  C9    C10  S3   C7      0.00   0.0  0
 ETP  CONST_10  C10   C9   C8   C7      0.00   0.0  0
 ETP  CONST_11  C10   S3   C7   C8      0.00   0.0  0
 ETP  CONST_12  C14   C15  C16  C11     0.00   0.0  0
 ETP  CONST_13  C14   C13  C12  C11     0.00   0.0  0
 ETP  CONST_14  C13   C12  C11  C16     0.00   0.0  0
 ETP  CONST_15  C13   C14  C15  C16     0.00   0.0  0
 ETP  CONST_16  C12   C11  C16  C15     0.00   0.0  0
 ETP  CONST_17  C12   C13  C14  C15     0.00   0.0  0
 ETP  CONST_18  C3    C2   C1   B     180.00   0.0  0
 ETP  CONST_19  C5    C6   C1   B     180.00   0.0  0
 ETP  CONST_20  N1    C3   C2   C1    180.00   0.0  0
 ETP  CONST_21  C5    C4   C3   N1    180.00   0.0  0
 ETP  CONST_22  C7    S3   C10  S1    180.00   0.0  0
 ETP  CONST_23  C8    C9   C10  S1    180.00   0.0  0
 ETP  CONST_24  S2    C8   C7   S3    180.00   0.0  0
 ETP  CONST_25  S2    C8   C9   C10   180.00   0.0  0
 ETP  CONST_26  C15   C16  C11  S2    180.00   0.0  0
 ETP  CONST_27  C13   C12  C11  S2    180.00   0.0  0
 ETP  CONST_28  HC5   C5   C6   C1    180.00   0.0  0
 ETP  CONST_29  HC6   C6   C1   C2    180.00   0.0  0
 ETP  CONST_30  HC4   C4   C3   C2    180.00   0.0  0
 ETP  CONST_31  HC2   C2   C3   C4    180.00   0.0  0
 ETP  CONST_32  HC9   C9   C10  S3    180.00   0.0  0
 ETP  CONST_33  HC7   C7   C8   C9    180.00   0.0  0
 ETP  CONST_34  HC15  C15  C16  C11   180.00   0.0  0
 ETP  CONST_35  HC13  C13  C12  C11   180.00   0.0  0
 ETP  CONST_36  HC12  C12  C11  C16   180.00   0.0  0
 ETP  CONST_37  HC14  C14  C15  C16   180.00   0.0  0
 ETP  CONST_38  HC16  C16  C15  C14   180.00   0.0  0
 ETP  Var_01    C11   S2   C8   C7     95.65  30.0  2
 ETP  Var_02    C16   C11  S2   C8    102.41  30.0  2
 ETP  Var_03    C2    C1   B    O1    162.20  30.0  2
 ETP  Var_04    C10   S1   N1   C3     43.47  30.0  3
 ETP  Var_05    S3    C10  S1   N1   -100.52  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
 ETP  plan-1  S1    0.020
 ETP  plan-1  S3    0.020
 ETP  plan-1  C7    0.020
 ETP  plan-1  C8    0.020
 ETP  plan-1  C9    0.020
 ETP  plan-1  C10   0.020
 ETP  plan-1  HC7   0.020
 ETP  plan-1  HC9   0.020
 ETP  plan-1  S2    0.020
 ETP  plan-2  B     0.020
 ETP  plan-2  C1    0.020
 ETP  plan-2  C2    0.020
 ETP  plan-2  C3    0.020
 ETP  plan-2  N1    0.020
 ETP  plan-2  C4    0.020
 ETP  plan-2  C5    0.020
 ETP  plan-2  C6    0.020
 ETP  plan-2  HC2   0.020
 ETP  plan-2  HC4   0.020
 ETP  plan-2  HC5   0.020
 ETP  plan-2  HC6   0.020
 ETP  plan-3  C11   0.020
 ETP  plan-3  C16   0.020
 ETP  plan-3  C15   0.020
 ETP  plan-3  C14   0.020
 ETP  plan-3  C13   0.020
 ETP  plan-3  C12   0.020
 ETP  plan-3  HC16  0.020
 ETP  plan-3  HC15  0.020
 ETP  plan-3  HC14  0.020
 ETP  plan-3  HC13  0.020
 ETP  plan-3  HC12  0.020
 ETP  plan-3  S2    0.020
 ETP  plan-4  C3    0.020
 ETP  plan-4  N1    0.020
 ETP  plan-4  S1    0.020
 ETP  plan-4  HN1   0.020

