# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 18 03:44:00 2020
#   Inital geometry file: a 90 line input string
#   Ligand name: N-(4-sulfamoylphenyl)-2-sulfanylbenzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[S](=O)(=O)c1ccc(NC(=O)c2ccccc2S)cc1
#
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
 BOS  BOS  N-(4-sulfamoylphenyl)-2-sulfanylbenzamide  ligand  32  20  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_BOS
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
 BOS  N1    N  NC2   0  -0.887  -5.1519  -1.0519  -1.0209
 BOS  S1    S  S     0   1.362  -4.8776   0.2247  -0.0087
 BOS  O1    O  OS    0  -0.669  -5.3372  -0.2085   1.3035
 BOS  O2    O  OS    0  -0.653  -5.3833   1.4872  -0.5318
 BOS  C1    C  CR6   0  -0.228  -3.1155   0.3000  -0.0235
 BOS  C2    C  CR16  0  -0.222  -2.4644   1.3398  -0.6709
 BOS  C3    C  CR16  0  -0.341  -1.0846   1.3866  -0.6553
 BOS  C4    C  CR6   0   0.403  -0.3394   0.4045   0.0036
 BOS  C5    C  CR16  0  -0.304  -1.0078  -0.6380   0.6547
 BOS  C6    C  CR16  0  -0.203  -2.3897  -0.6816   0.6369
 BOS  N2    N  NH1   0  -0.738   1.0443   0.5437  -0.0411
 BOS  C7    C  C     0   0.497   2.0067  -0.2315   0.5257
 BOS  O3    O  O     0  -0.444   1.7801  -1.2485   1.1551
 BOS  C8    C  CR6   0  -0.013   3.3925   0.2865   0.3187
 BOS  C9    C  CR16  0  -0.264   3.6540   1.6290   0.5901
 BOS  C10   C  CR16  0  -0.251   4.9252   2.1590   0.4410
 BOS  C11   C  CR16  0  -0.238   5.9564   1.3381   0.0115
 BOS  C12   C  CR16  0  -0.235   5.7166  -0.0033  -0.2435
 BOS  C13   C  CR6   0  -0.165   4.4446  -0.5481  -0.0841
 BOS  S2    S  S2    0  -0.184   4.2755  -2.2451  -0.5577
 BOS  HN11  H  HNC2  0   0.415  -4.9698  -0.8281  -1.9940
 BOS  HN12  H  HNC2  0   0.419  -6.0944  -1.4163  -0.9152
 BOS  H2    H  HCR6  0   0.287  -3.0161   2.1156  -1.1829
 BOS  H3    H  HCR6  0   0.287  -0.5785   2.2022  -1.1564
 BOS  H5    H  HCR6  0   0.298  -0.4679  -1.4141   1.1691
 BOS  H6    H  HCR6  0   0.288  -2.8917  -1.4956   1.1428
 BOS  HN2   H  HNH1  0   0.431   1.3717   1.3222  -0.5945
 BOS  H9    H  HCR6  0   0.278   2.8529   2.2704   0.9370
 BOS  H10   H  HCR6  0   0.270   5.1056   3.2022   0.6609
 BOS  H11   H  HCR6  0   0.272   6.9557   1.7331  -0.1145
 BOS  H12   H  HCR6  0   0.276   6.5329  -0.6401  -0.5604
 BOS  HS2   H  HSH1  0   0.256   3.3475  -2.6177   0.3266

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
 BOS  N1   S1    single    1.652  0.020  1.652
 BOS  N1   HN11  single    0.890  0.020  1.040
 BOS  N1   HN12  single    0.890  0.020  1.040
 BOS  S1   O1    double    1.456  0.020  1.456
 BOS  S1   O2    double    1.457  0.020  1.457
 BOS  S1   C1    single    1.764  0.020  1.764
 BOS  C1   C2    aromatic  1.387  0.020  1.387
 BOS  C1   C6    aromatic  1.388  0.020  1.388
 BOS  C2   C3    aromatic  1.381  0.020  1.381
 BOS  C2   H2    single    0.930  0.020  1.080
 BOS  C3   C4    aromatic  1.398  0.020  1.398
 BOS  C3   H3    single    0.930  0.020  1.080
 BOS  C4   C5    aromatic  1.399  0.020  1.399
 BOS  C4   N2    single    1.391  0.020  1.391
 BOS  C5   C6    aromatic  1.383  0.020  1.383
 BOS  C5   H5    single    0.930  0.020  1.080
 BOS  C6   H6    single    0.930  0.020  1.080
 BOS  N2   C7    single    1.360  0.020  1.360
 BOS  N2   HN2   single    0.860  0.020  1.020
 BOS  C7   O3    double    1.217  0.020  1.217
 BOS  C7   C8    single    1.494  0.020  1.494
 BOS  C8   C9    aromatic  1.394  0.020  1.394
 BOS  C8   C13   aromatic  1.402  0.020  1.402
 BOS  C9   C10   aromatic  1.385  0.020  1.385
 BOS  C9   H9    single    0.930  0.020  1.080
 BOS  C10  C11   aromatic  1.386  0.020  1.386
 BOS  C10  H10   single    0.930  0.020  1.080
 BOS  C11  C12   aromatic  1.386  0.020  1.386
 BOS  C11  H11   single    0.930  0.020  1.080
 BOS  C12  C13   aromatic  1.393  0.020  1.393
 BOS  C12  H12   single    0.930  0.020  1.080
 BOS  C13  S2    single    1.770  0.020  1.770
 BOS  S2   HS2   single    1.200  0.020  1.300

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
 BOS  HN12  N1   HN11  110.20  3.000
 BOS  HN12  N1   S1    111.56  3.000
 BOS  HN11  N1   S1    112.78  3.000
 BOS  C1    S1   O2    107.86  3.000
 BOS  C1    S1   O1    109.61  3.000
 BOS  O2    S1   O1    118.14  3.000
 BOS  C1    S1   N1    101.17  3.000
 BOS  O2    S1   N1    113.08  3.000
 BOS  O1    S1   N1    105.65  3.000
 BOS  C6    C1   C2    120.45  3.000
 BOS  C6    C1   S1    119.22  3.000
 BOS  C2    C1   S1    120.32  3.000
 BOS  H2    C2   C3    119.42  3.000
 BOS  H2    C2   C1    121.30  3.000
 BOS  C3    C2   C1    119.29  3.000
 BOS  H3    C3   C4    119.88  3.000
 BOS  H3    C3   C2    119.16  3.000
 BOS  C4    C3   C2    120.95  3.000
 BOS  N2    C4   C5    124.38  3.000
 BOS  N2    C4   C3    116.41  3.000
 BOS  C5    C4   C3    119.22  3.000
 BOS  H5    C5   C6    118.99  3.000
 BOS  H5    C5   C4    121.34  3.000
 BOS  C6    C5   C4    119.67  3.000
 BOS  H6    C6   C5    118.78  3.000
 BOS  H6    C6   C1    120.80  3.000
 BOS  C5    C6   C1    120.42  3.000
 BOS  HN2   N2   C7    116.02  3.000
 BOS  HN2   N2   C4    114.66  3.000
 BOS  C7    N2   C4    129.31  3.000
 BOS  C8    C7   O3    122.28  3.000
 BOS  C8    C7   N2    113.65  3.000
 BOS  O3    C7   N2    124.07  3.000
 BOS  C13   C8   C9    119.23  3.000
 BOS  C13   C8   C7    121.97  3.000
 BOS  C9    C8   C7    118.74  3.000
 BOS  H9    C9   C10   119.12  3.000
 BOS  H9    C9   C8    119.58  3.000
 BOS  C10   C9   C8    121.30  3.000
 BOS  H10   C10  C11   120.68  3.000
 BOS  H10   C10  C9    120.02  3.000
 BOS  C11   C10  C9    119.30  3.000
 BOS  H11   C11  C12   119.44  3.000
 BOS  H11   C11  C10   120.46  3.000
 BOS  C12   C11  C10   120.09  3.000
 BOS  H12   C12  C13   119.46  3.000
 BOS  H12   C12  C11   119.51  3.000
 BOS  C13   C12  C11   121.02  3.000
 BOS  S2    C13  C12   115.57  3.000
 BOS  S2    C13  C8    125.16  3.000
 BOS  C12   C13  C8    119.03  3.000
 BOS  HS2   S2   C13    99.03  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
 BOS  CONST_01  C4    C3   C2   C1     0.00   0.0  0
 BOS  CONST_02  C4    C5   C6   C1     0.00   0.0  0
 BOS  CONST_03  C5    C6   C1   C2     0.00   0.0  0
 BOS  CONST_04  C5    C4   C3   C2     0.00   0.0  0
 BOS  CONST_05  C6    C1   C2   C3     0.00   0.0  0
 BOS  CONST_06  C6    C5   C4   C3     0.00   0.0  0
 BOS  CONST_07  C11   C10  C9   C8     0.00   0.0  0
 BOS  CONST_08  C11   C12  C13  C8     0.00   0.0  0
 BOS  CONST_09  C12   C13  C8   C9     0.00   0.0  0
 BOS  CONST_10  C12   C11  C10  C9     0.00   0.0  0
 BOS  CONST_11  C13   C8   C9   C10    0.00   0.0  0
 BOS  CONST_12  C13   C12  C11  C10    0.00   0.0  0
 BOS  CONST_13  C3    C2   C1   S1   180.00   0.0  0
 BOS  CONST_14  C5    C6   C1   S1   180.00   0.0  0
 BOS  CONST_15  N2    C4   C3   C2   180.00   0.0  0
 BOS  CONST_16  N2    C4   C5   C6   180.00   0.0  0
 BOS  CONST_17  C10   C9   C8   C7   180.00   0.0  0
 BOS  CONST_18  C12   C13  C8   C7   180.00   0.0  0
 BOS  CONST_19  S2    C13  C8   C9   180.00   0.0  0
 BOS  CONST_20  S2    C13  C12  C11  180.00   0.0  0
 BOS  CONST_21  H3    C3   C2   C1   180.00   0.0  0
 BOS  CONST_22  H5    C5   C6   C1   180.00   0.0  0
 BOS  CONST_23  H6    C6   C1   C2   180.00   0.0  0
 BOS  CONST_24  H2    C2   C3   C4   180.00   0.0  0
 BOS  CONST_25  H10   C10  C9   C8   180.00   0.0  0
 BOS  CONST_26  H12   C12  C13  C8   180.00   0.0  0
 BOS  CONST_27  H11   C11  C10  C9   180.00   0.0  0
 BOS  CONST_28  H9    C9   C10  C11  180.00   0.0  0
 BOS  CONST_29  C8    C7   N2   C4   180.00   0.0  0
 BOS  CONST_30  C7    N2   C4   C3   180.00   0.0  0
 BOS  CONST_31  C7    N2   C4   C5     0.00   0.0  0
 BOS  CONST_32  HN2   N2   C4   C3     0.00   0.0  0
 BOS  CONST_33  O3    C7   N2   C4     0.00   0.0  0
 BOS  Var_01    C2    C1   S1   N1   108.84  30.0  2
 BOS  Var_02    C9    C8   C7   N2    48.90  30.0  2
 BOS  Var_03    HN11  N1   S1   C1   -72.51  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
 BOS  plan-1  S1   0.020
 BOS  plan-1  C1   0.020
 BOS  plan-1  C2   0.020
 BOS  plan-1  C3   0.020
 BOS  plan-1  C4   0.020
 BOS  plan-1  C5   0.020
 BOS  plan-1  C6   0.020
 BOS  plan-1  N2   0.020
 BOS  plan-1  H2   0.020
 BOS  plan-1  H3   0.020
 BOS  plan-1  H5   0.020
 BOS  plan-1  H6   0.020
 BOS  plan-2  C7   0.020
 BOS  plan-2  C8   0.020
 BOS  plan-2  C9   0.020
 BOS  plan-2  C10  0.020
 BOS  plan-2  C11  0.020
 BOS  plan-2  C12  0.020
 BOS  plan-2  C13  0.020
 BOS  plan-2  S2   0.020
 BOS  plan-2  H9   0.020
 BOS  plan-2  H10  0.020
 BOS  plan-2  H11  0.020
 BOS  plan-2  H12  0.020
 BOS  plan-3  C4   0.020
 BOS  plan-3  N2   0.020
 BOS  plan-3  C7   0.020
 BOS  plan-3  O3   0.020
 BOS  plan-3  C8   0.020
 BOS  plan-3  HN2  0.020

