# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 10 15:24:34 2020
#   Inital geometry file: a 51 line input string
#   Ligand name: 3,5-dichlorobenzene-1-sulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[S](=O)(=O)c1cc(Cl)cc(Cl)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
 6OT  6OT  3,5-dichlorobenzene-1-sulfonamide  ligand  17  12  .  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_6OT
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
 6OT  N12   N   NC2   0  -0.886  -2.7759   0.2804  -1.5155
 6OT  C01   C   CR6   0  -0.030   1.4286  -1.1820   0.0171
 6OT  C02   C   CR16  0  -0.152   2.1040   0.0258  -0.0238
 6OT  C03   C   CR6   0  -0.034   1.3651   1.2005  -0.0428
 6OT  C04   C   CR16  0  -0.174  -0.0178   1.1873  -0.0223
 6OT  C05   C   CR6   0  -0.210  -0.6537  -0.0448   0.0174
 6OT  C06   C   CR16  0  -0.191   0.0430  -1.2398   0.0422
 6OT  CL8   CL  CL    0  -0.091   2.1963   2.7108  -0.0894
 6OT  S09   S   S     0   1.371  -2.4315  -0.0751   0.0538
 6OT  O10   O   OS    0  -0.656  -2.9071   1.0522   0.8388
 6OT  O11   O   OS    0  -0.641  -2.8344  -1.4180   0.4416
 6OT  H121  H   HNC2  0   0.421  -2.6376  -0.5043  -2.1438
 6OT  H122  H   HNC2  0   0.425  -3.7114   0.6623  -1.6185
 6OT  H021  H   HCR6  0   0.315   3.1845   0.0544  -0.0397
 6OT  H041  H   HCR6  0   0.312  -0.5795   2.1113  -0.0372
 6OT  H061  H   HCR6  0   0.310  -0.4687  -2.1910   0.0815
 6OT  CL7   CL  CL    0  -0.091   2.3335  -2.6496   0.0436

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
 6OT  N12  S09   single    1.646  0.020  1.646
 6OT  O11  S09   double    1.455  0.020  1.455
 6OT  S09  C05   single    1.778  0.020  1.778
 6OT  S09  O10   double    1.454  0.020  1.454
 6OT  CL7  C01   single    1.724  0.020  1.724
 6OT  C06  C05   aromatic  1.384  0.020  1.384
 6OT  C06  C01   aromatic  1.387  0.020  1.387
 6OT  C05  C04   aromatic  1.387  0.020  1.387
 6OT  C01  C02   aromatic  1.385  0.020  1.385
 6OT  C04  C03   aromatic  1.383  0.020  1.383
 6OT  C02  C03   aromatic  1.388  0.020  1.388
 6OT  C03  CL8   single    1.725  0.020  1.725
 6OT  N12  H121  single    0.890  0.020  1.040
 6OT  N12  H122  single    0.890  0.020  1.040
 6OT  C02  H021  single    0.930  0.020  1.080
 6OT  C04  H041  single    0.930  0.020  1.080
 6OT  C06  H061  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
 6OT  H122  N12  H121  110.70  3.000
 6OT  H122  N12  S09   111.76  3.000
 6OT  H121  N12  S09   113.26  3.000
 6OT  CL7   C01  C06   119.24  3.000
 6OT  C06   C01  C02   121.62  3.000
 6OT  CL7   C01  C02   119.14  3.000
 6OT  H021  C02  C03   120.64  3.000
 6OT  H021  C02  C01   120.74  3.000
 6OT  C03   C02  C01   118.62  3.000
 6OT  CL8   C03  C04   119.39  3.000
 6OT  CL8   C03  C02   119.01  3.000
 6OT  C04   C03  C02   121.60  3.000
 6OT  H041  C04  C05   121.42  3.000
 6OT  H041  C04  C03   120.72  3.000
 6OT  C05   C04  C03   117.86  3.000
 6OT  S09   C05  C06   119.23  3.000
 6OT  C06   C05  C04   122.47  3.000
 6OT  S09   C05  C04   118.30  3.000
 6OT  H061  C06  C05   121.49  3.000
 6OT  H061  C06  C01   120.69  3.000
 6OT  C05   C06  C01   117.82  3.000
 6OT  O11   S09  O10   118.77  3.000
 6OT  O10   S09  C05   108.95  3.000
 6OT  O11   S09  C05   107.34  3.000
 6OT  O10   S09  N12   106.20  3.000
 6OT  C05   S09  N12   100.72  3.000
 6OT  O11   S09  N12   113.32  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
 6OT  CONST_01  C04   C05  C06  C01     0.00   0.0  0
 6OT  CONST_02  C04   C03  C02  C01     0.00   0.0  0
 6OT  CONST_03  C05   C06  C01  C02     0.00   0.0  0
 6OT  CONST_04  C05   C04  C03  C02     0.00   0.0  0
 6OT  CONST_05  C06   C05  C04  C03     0.00   0.0  0
 6OT  CONST_06  C06   C01  C02  C03     0.00   0.0  0
 6OT  CONST_07  S09   C05  C06  C01   180.00   0.0  0
 6OT  CONST_08  CL8   C03  C02  C01   180.00   0.0  0
 6OT  CONST_09  S09   C05  C04  C03   180.00   0.0  0
 6OT  CONST_10  CL7   C01  C02  C03   180.00   0.0  0
 6OT  CONST_11  CL7   C01  C06  C05   180.00   0.0  0
 6OT  CONST_12  CL8   C03  C04  C05   180.00   0.0  0
 6OT  CONST_13  H061  C06  C01  C02   180.00   0.0  0
 6OT  CONST_14  H041  C04  C03  C02   180.00   0.0  0
 6OT  CONST_15  H021  C02  C03  C04   180.00   0.0  0
 6OT  Var_01    C06   C05  S09  N12  -104.75  30.0  2
 6OT  Var_02    H121  N12  S09  C05    76.60  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
 6OT  plan-1  C01   0.020
 6OT  plan-1  C02   0.020
 6OT  plan-1  C03   0.020
 6OT  plan-1  C04   0.020
 6OT  plan-1  C05   0.020
 6OT  plan-1  C06   0.020
 6OT  plan-1  CL8   0.020
 6OT  plan-1  S09   0.020
 6OT  plan-1  H021  0.020
 6OT  plan-1  H041  0.020
 6OT  plan-1  H061  0.020
 6OT  plan-1  CL7   0.020

