# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 26 07:15:07 2020
#   Inital geometry file: a 112 line input string
#   Ligand name: 2-(2-phenylethylsulfamoyl)-4-sulfamoyl-benzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[S](=O)(=O)c1ccc(C(O)=O)c(c1)[S](=O)(=O)NCCc2ccccc2
#
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
 45I  45I  '2-(2-phenylethylsulfamoyl)-4-sulfamoyl-benzoic acid'  ligand  41  25  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_45I
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
 45I  O18   O  O     0  -0.423  -0.1202  -3.4174   1.4513
 45I  C17   C  C     0   0.491   1.0519  -3.1545   1.3627
 45I  O17   O  OH1   0  -0.567   2.0326  -3.9679   1.6876
 45I  C10   C  CR6   0   0.031   1.5626  -1.8142   0.9365
 45I  C9    C  CR16  0  -0.238   2.4841  -1.1791   1.7615
 45I  C8    C  CR16  0  -0.197   2.9086   0.1104   1.4884
 45I  C7    C  CR6   0  -0.183   2.4159   0.7579   0.3691
 45I  S1    S  S     0   1.373   2.9528   2.4172   0.0199
 45I  O6    O  OS    0  -0.654   3.1517   3.1183   1.2770
 45I  N7    N  NC2   0  -0.887   4.4519   2.1389  -0.5952
 45I  O5    O  OS    0  -0.639   2.0276   2.9645  -0.9595
 45I  C12   C  CR16  0  -0.221   1.5180   0.1401  -0.4846
 45I  C11   C  CR6   0  -0.203   1.0898  -1.1450  -0.1933
 45I  S13   S  S     0   1.379  -0.0181  -1.9265  -1.3645
 45I  O15   O  OS    0  -0.639  -0.0206  -1.0900  -2.5512
 45I  O14   O  OS    0  -0.642   0.3706  -3.3207  -1.4618
 45I  N16   N  NC1   0  -0.728  -1.5255  -1.8697  -0.7279
 45I  C19   C  CH2   0  -0.280  -2.1400  -0.5640  -0.4884
 45I  C20   C  CH2   0  -0.526  -3.6272  -0.7456  -0.1981
 45I  C21   C  CR6   0   0.116  -4.2783   0.5866   0.0499
 45I  C26   C  CR16  0  -0.300  -4.7055   1.3723  -1.0186
 45I  C25   C  CR16  0  -0.240  -5.2679   2.6226  -0.8017
 45I  C24   C  CR16  0  -0.270  -5.4107   3.1068   0.4926
 45I  C23   C  CR16  0  -0.240  -4.9874   2.3326   1.5647
 45I  C22   C  CR16  0  -0.306  -4.4248   1.0821   1.3429
 45I  H17   H  HOH1  0   0.500   1.6838  -4.8050   2.0343
 45I  H9    H  HCR6  0   0.300   2.8643  -1.6825   2.6394
 45I  H8    H  HCR6  0   0.306   3.6158   0.5919   2.1498
 45I  H12   H  HCR6  0   0.315   1.1620   0.6493  -1.3691
 45I  H7A   H  HNC2  0   0.423   4.4436   1.8608  -1.5708
 45I  H7B   H  HNC2  0   0.426   5.0804   2.9215  -0.4440
 45I  H16   H  HNC1  0   0.417  -1.6074  -2.5067   0.0598
 45I  H191  H  HCH2  0   0.250  -1.6611  -0.0413   0.3469
 45I  H192  H  HCH2  0   0.269  -2.0161   0.0515  -1.3784
 45I  H201  H  HCH2  0   0.262  -4.0969  -1.2500  -1.0451
 45I  H202  H  HCH2  0   0.258  -3.7521  -1.3920   0.6742
 45I  H26   H  HCR6  0   0.250  -4.5986   1.0009  -2.0314
 45I  H22   H  HCR6  0   0.249  -4.1003   0.4829   2.1861
 45I  H25   H  HCR6  0   0.255  -5.5966   3.2181  -1.6440
 45I  H24   H  HCR6  0   0.255  -5.8520   4.0799   0.6655
 45I  H23   H  HCR6  0   0.255  -5.0978   2.7009   2.5766

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
 45I  O18  C17   double    1.204  0.020  1.204
 45I  C17  O17   single    1.315  0.020  1.315
 45I  C17  C10   single    1.496  0.020  1.496
 45I  C10  C9    aromatic  1.390  0.020  1.390
 45I  C10  C11   aromatic  1.396  0.020  1.396
 45I  C9   C8    aromatic  1.385  0.020  1.385
 45I  C8   C7    aromatic  1.384  0.020  1.384
 45I  C7   S1    single    1.779  0.020  1.779
 45I  C7   C12   aromatic  1.385  0.020  1.385
 45I  S1   O6    double    1.453  0.020  1.453
 45I  S1   N7    single    1.644  0.020  1.644
 45I  S1   O5    double    1.454  0.020  1.454
 45I  C12  C11   aromatic  1.386  0.020  1.386
 45I  C11  S13   single    1.792  0.020  1.792
 45I  S13  O15   double    1.452  0.020  1.452
 45I  S13  O14   double    1.451  0.020  1.451
 45I  S13  N16   single    1.637  0.020  1.637
 45I  N16  C19   single    1.463  0.020  1.463
 45I  C19  C20   single    1.526  0.020  1.526
 45I  C20  C21   single    1.503  0.020  1.503
 45I  C21  C26   aromatic  1.393  0.020  1.393
 45I  C21  C22   aromatic  1.392  0.020  1.392
 45I  C26  C25   aromatic  1.388  0.020  1.388
 45I  C25  C24   aromatic  1.389  0.020  1.389
 45I  C24  C23   aromatic  1.388  0.020  1.388
 45I  C23  C22   aromatic  1.389  0.020  1.389
 45I  O17  H17   single    0.850  0.020  0.980
 45I  C9   H9    single    0.930  0.020  1.080
 45I  C8   H8    single    0.930  0.020  1.080
 45I  C12  H12   single    0.930  0.020  1.080
 45I  N7   H7A   single    0.890  0.020  1.040
 45I  N7   H7B   single    0.890  0.020  1.040
 45I  N16  H16   single    0.890  0.020  1.040
 45I  C19  H191  single    0.970  0.020  1.090
 45I  C19  H192  single    0.970  0.020  1.090
 45I  C20  H201  single    0.970  0.020  1.090
 45I  C20  H202  single    0.970  0.020  1.090
 45I  C26  H26   single    0.930  0.020  1.080
 45I  C22  H22   single    0.930  0.020  1.080
 45I  C25  H25   single    0.930  0.020  1.080
 45I  C24  H24   single    0.930  0.020  1.080
 45I  C23  H23   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
 45I  C10   C17  O17   111.71  3.000
 45I  C10   C17  O18   123.28  3.000
 45I  O17   C17  O18   124.93  3.000
 45I  H17   O17  C17   110.71  3.000
 45I  C11   C10  C9    119.07  3.000
 45I  C11   C10  C17   122.98  3.000
 45I  C9    C10  C17   117.80  3.000
 45I  H9    C9   C8    119.08  3.000
 45I  H9    C9   C10   120.15  3.000
 45I  C8    C9   C10   120.76  3.000
 45I  H8    C8   C7    121.28  3.000
 45I  H8    C8   C9    119.63  3.000
 45I  C7    C8   C9    119.09  3.000
 45I  C12   C7   S1    119.41  3.000
 45I  C12   C7   C8    121.39  3.000
 45I  S1    C7   C8    119.20  3.000
 45I  O5    S1   N7    113.07  3.000
 45I  O5    S1   O6    119.22  3.000
 45I  N7    S1   O6    106.29  3.000
 45I  O5    S1   C7    106.93  3.000
 45I  N7    S1   C7    101.00  3.000
 45I  O6    S1   C7    108.76  3.000
 45I  H7B   N7   H7A   111.08  3.000
 45I  H7B   N7   S1    112.23  3.000
 45I  H7A   N7   S1    113.50  3.000
 45I  H12   C12  C11   120.48  3.000
 45I  H12   C12  C7    120.52  3.000
 45I  C11   C12  C7    118.99  3.000
 45I  S13   C11  C12   117.27  3.000
 45I  S13   C11  C10   121.98  3.000
 45I  C12   C11  C10   120.68  3.000
 45I  N16   S13  O14   107.83  3.000
 45I  N16   S13  O15   107.23  3.000
 45I  O14   S13  O15   119.96  3.000
 45I  N16   S13  C11   107.46  3.000
 45I  O14   S13  C11   107.30  3.000
 45I  O15   S13  C11   106.50  3.000
 45I  H16   N16  C19   113.50  3.000
 45I  H16   N16  S13   110.72  3.000
 45I  C19   N16  S13   118.78  3.000
 45I  H192  C19  H191  107.68  3.000
 45I  H192  C19  C20   109.49  3.000
 45I  H191  C19  C20   109.74  3.000
 45I  H192  C19  N16   108.84  3.000
 45I  H191  C19  N16   111.53  3.000
 45I  C20   C19  N16   109.53  3.000
 45I  H202  C20  H201  107.27  3.000
 45I  H202  C20  C21   110.06  3.000
 45I  H201  C20  C21   110.54  3.000
 45I  H202  C20  C19   109.49  3.000
 45I  H201  C20  C19   109.06  3.000
 45I  C21   C20  C19   110.36  3.000
 45I  C22   C21  C26   118.63  3.000
 45I  C22   C21  C20   120.94  3.000
 45I  C26   C21  C20   120.40  3.000
 45I  H26   C26  C25   119.64  3.000
 45I  H26   C26  C21   119.54  3.000
 45I  C25   C26  C21   120.82  3.000
 45I  H25   C25  C24   120.13  3.000
 45I  H25   C25  C26   119.79  3.000
 45I  C24   C25  C26   120.08  3.000
 45I  H24   C24  C23   120.15  3.000
 45I  H24   C24  C25   120.27  3.000
 45I  C23   C24  C25   119.58  3.000
 45I  H23   C23  C22   119.79  3.000
 45I  H23   C23  C24   120.07  3.000
 45I  C22   C23  C24   120.15  3.000
 45I  H22   C22  C23   119.65  3.000
 45I  H22   C22  C21   119.61  3.000
 45I  C23   C22  C21   120.75  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
 45I  CONST_01  C7   C8   C9   C10     0.00   0.0  0
 45I  CONST_02  C7   C12  C11  C10     0.00   0.0  0
 45I  CONST_03  C12  C11  C10  C9      0.00   0.0  0
 45I  CONST_04  C12  C7   C8   C9      0.00   0.0  0
 45I  CONST_05  C11  C10  C9   C8      0.00   0.0  0
 45I  CONST_06  C11  C12  C7   C8      0.00   0.0  0
 45I  CONST_07  C24  C25  C26  C21     0.00   0.0  0
 45I  CONST_08  C24  C23  C22  C21     0.00   0.0  0
 45I  CONST_09  C23  C22  C21  C26     0.00   0.0  0
 45I  CONST_10  C23  C24  C25  C26     0.00   0.0  0
 45I  CONST_11  C22  C21  C26  C25     0.00   0.0  0
 45I  CONST_12  C22  C23  C24  C25     0.00   0.0  0
 45I  CONST_13  C8   C9   C10  C17   180.00   0.0  0
 45I  CONST_14  C12  C11  C10  C17   180.00   0.0  0
 45I  CONST_15  S13  C11  C10  C9    180.00   0.0  0
 45I  CONST_16  S1   C7   C8   C9    180.00   0.0  0
 45I  CONST_17  S13  C11  C12  C7    180.00   0.0  0
 45I  CONST_18  C11  C12  C7   S1    180.00   0.0  0
 45I  CONST_19  C25  C26  C21  C20   180.00   0.0  0
 45I  CONST_20  C23  C22  C21  C20   180.00   0.0  0
 45I  CONST_21  H8   C8   C9   C10   180.00   0.0  0
 45I  CONST_22  H12  C12  C11  C10   180.00   0.0  0
 45I  CONST_23  H9   C9   C8   C7    180.00   0.0  0
 45I  CONST_24  H25  C25  C26  C21   180.00   0.0  0
 45I  CONST_25  H23  C23  C22  C21   180.00   0.0  0
 45I  CONST_26  H22  C22  C21  C26   180.00   0.0  0
 45I  CONST_27  H24  C24  C25  C26   180.00   0.0  0
 45I  CONST_28  H26  C26  C25  C24   180.00   0.0  0
 45I  CONST_29  H17  O17  C17  C10   180.00   0.0  0
 45I  Var_01    C9   C10  C17  O18   127.00  30.0  2
 45I  Var_02    O15  S13  C11  C10  -165.68  30.0  2
 45I  Var_03    O6   S1   C7   C8    -34.68  30.0  2
 45I  Var_04    C26  C21  C20  C19    83.59  30.0  2
 45I  Var_05    C19  N16  S13  C11    62.89  30.0  3
 45I  Var_06    C21  C20  C19  N16  -179.95  30.0  3
 45I  Var_07    H7A  N7   S1   C7     80.70  30.0  3
 45I  Var_08    C20  C19  N16  S13   167.37  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
 45I  plan-1  C17  0.020
 45I  plan-1  C10  0.020
 45I  plan-1  C9   0.020
 45I  plan-1  C8   0.020
 45I  plan-1  C7   0.020
 45I  plan-1  S1   0.020
 45I  plan-1  C12  0.020
 45I  plan-1  C11  0.020
 45I  plan-1  S13  0.020
 45I  plan-1  H9   0.020
 45I  plan-1  H8   0.020
 45I  plan-1  H12  0.020
 45I  plan-2  C20  0.020
 45I  plan-2  C21  0.020
 45I  plan-2  C26  0.020
 45I  plan-2  C25  0.020
 45I  plan-2  C24  0.020
 45I  plan-2  C23  0.020
 45I  plan-2  C22  0.020
 45I  plan-2  H26  0.020
 45I  plan-2  H22  0.020
 45I  plan-2  H25  0.020
 45I  plan-2  H24  0.020
 45I  plan-2  H23  0.020
 45I  plan-3  O18  0.020
 45I  plan-3  C17  0.020
 45I  plan-3  O17  0.020
 45I  plan-3  C10  0.020
 45I  plan-3  H17  0.020

