# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 27 05:03:30 2020
#   Inital geometry file: a 51 line input string
#   Ligand name: 3,5-dichloro-4-hydroxybenzene-1-sulfonic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1c(Cl)cc(cc1Cl)[S](O)(=O)=O
#
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
 6OR  6OR  '3,5-dichloro-4-hydroxybenzene-1-sulfonic acid'  ligand  17  13  .  2021-08-05  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_6OR
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
 6OR  C01   C   CR16  0  -0.175   0.2346   1.2687  -0.0488
 6OR  C02   C   CR6   0  -0.274   0.8765   0.0389  -0.0865
 6OR  C03   C   CR16  0  -0.181   0.1707  -1.1509  -0.0152
 6OR  C04   C   CR6   0  -0.158  -1.2033  -1.0965   0.1001
 6OR  C05   C   CR6   0   0.515  -1.8920   0.1199   0.1468
 6OR  C06   C   CR6   0  -0.139  -1.1387   1.2970   0.0703
 6OR  CL7   CL  CL    0  -0.067  -1.9690   2.8024   0.1217
 6OR  O08   O   OH1   0  -0.571  -3.2064   0.2236   0.2561
 6OR  CL9   CL  CL    0  -0.076  -2.1194  -2.5567   0.1867
 6OR  S10   S   S     0   1.477   2.6273  -0.0121  -0.2269
 6OR  O11   O   OS    0  -0.712   2.9735   0.0853   1.3307
 6OR  O12   O   OS    0  -0.632   3.0400  -1.3065  -0.7288
 6OR  O13   O   OS    0  -0.632   3.0991   1.1823  -0.8964
 6OR  H011  H   HCR6  0   0.315   0.7876   2.1956  -0.1148
 6OR  H031  H   HCR6  0   0.317   0.6701  -2.1091  -0.0535
 6OR  H081  H   HOH1  0   0.486  -3.6322  -0.6437   0.3120
 6OR  H1    H   H     0   0.507   3.9344   0.0504   1.4872

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
 6OR  O13  S10   double    1.448  0.020  1.448
 6OR  O12  S10   double    1.448  0.020  1.448
 6OR  O11  S10   single    1.599  0.020  1.599
 6OR  S10  C02   single    1.757  0.020  1.757
 6OR  C02  C01   aromatic  1.388  0.020  1.388
 6OR  C02  C03   aromatic  1.385  0.020  1.385
 6OR  C01  C06   aromatic  1.379  0.020  1.379
 6OR  C03  C04   aromatic  1.380  0.020  1.380
 6OR  C06  CL7   single    1.720  0.020  1.720
 6OR  C06  C05   aromatic  1.400  0.020  1.400
 6OR  C04  C05   aromatic  1.399  0.020  1.399
 6OR  C04  CL9   single    1.726  0.020  1.726
 6OR  C05  O08   single    1.323  0.020  1.323
 6OR  C01  H011  single    0.930  0.020  1.080
 6OR  C03  H031  single    0.930  0.020  1.080
 6OR  O08  H081  single    0.850  0.020  0.980
 6OR  O11  H1    single    0.850  0.020  0.980

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
 6OR  H011  C01  C06  119.80  3.000
 6OR  H011  C01  C02  121.43  3.000
 6OR  C06   C01  C02  118.77  3.000
 6OR  S10   C02  C03  119.13  3.000
 6OR  C03   C02  C01  121.61  3.000
 6OR  S10   C02  C01  119.26  3.000
 6OR  H031  C03  C04  119.86  3.000
 6OR  H031  C03  C02  121.60  3.000
 6OR  C04   C03  C02  118.54  3.000
 6OR  CL9   C04  C05  118.21  3.000
 6OR  CL9   C04  C03  119.96  3.000
 6OR  C05   C04  C03  121.83  3.000
 6OR  O08   C05  C06  118.25  3.000
 6OR  O08   C05  C04  124.07  3.000
 6OR  C06   C05  C04  117.68  3.000
 6OR  CL7   C06  C05  118.34  3.000
 6OR  C05   C06  C01  121.57  3.000
 6OR  CL7   C06  C01  120.09  3.000
 6OR  H081  O08  C05  111.82  3.000
 6OR  O13   S10  O12  118.95  3.000
 6OR  O12   S10  O11  109.29  3.000
 6OR  O13   S10  O11  109.24  3.000
 6OR  O11   S10  C02   97.83  3.000
 6OR  O12   S10  C02  109.73  3.000
 6OR  O13   S10  C02  109.73  3.000
 6OR  H1    O11  S10  111.60  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
 6OR  CONST_01  C04   C03  C02  C01    0.00   0.0  0
 6OR  CONST_02  C04   C05  C06  C01    0.00   0.0  0
 6OR  CONST_03  C05   C06  C01  C02    0.00   0.0  0
 6OR  CONST_04  C05   C04  C03  C02    0.00   0.0  0
 6OR  CONST_05  C06   C01  C02  C03    0.00   0.0  0
 6OR  CONST_06  C06   C05  C04  C03    0.00   0.0  0
 6OR  CONST_07  O08   C05  C06  C01  180.00   0.0  0
 6OR  CONST_08  CL7   C06  C01  C02  180.00   0.0  0
 6OR  CONST_09  CL9   C04  C03  C02  180.00   0.0  0
 6OR  CONST_10  O08   C05  C04  C03  180.00   0.0  0
 6OR  CONST_11  S10   C02  C03  C04  180.00   0.0  0
 6OR  CONST_12  CL7   C06  C05  C04  180.00   0.0  0
 6OR  CONST_13  S10   C02  C01  C06  180.00   0.0  0
 6OR  CONST_14  CL9   C04  C05  C06  180.00   0.0  0
 6OR  CONST_15  H031  C03  C02  C01  180.00   0.0  0
 6OR  CONST_16  H011  C01  C02  C03  180.00   0.0  0
 6OR  Var_01    O13   S10  C02  C01  -26.86  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
 6OR  plan-1  C01   0.020
 6OR  plan-1  C02   0.020
 6OR  plan-1  C03   0.020
 6OR  plan-1  C04   0.020
 6OR  plan-1  C05   0.020
 6OR  plan-1  C06   0.020
 6OR  plan-1  CL7   0.020
 6OR  plan-1  O08   0.020
 6OR  plan-1  CL9   0.020
 6OR  plan-1  S10   0.020
 6OR  plan-1  H011  0.020
 6OR  plan-1  H031  0.020

