# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 10 15:26:45 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  16  13  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

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   C1     0  -0.214   0.1496   1.1629   0.0553
 6OR  C02   C   C      0  -0.250   0.8722  -0.0162  -0.0334
 6OR  C03   C   C1     0  -0.212   0.2147  -1.2373  -0.0467
 6OR  C04   C   C      0  -0.133  -1.1646  -1.2708   0.0322
 6OR  C05   C   C      0   0.482  -1.9237  -0.1031   0.1255
 6OR  C06   C   C      0  -0.153  -1.2292   1.1082   0.1341
 6OR  CL7   CL  CL     0  -0.098  -2.1474   2.5732   0.2390
 6OR  O08   O   OH1    0  -0.586  -3.2488  -0.2074   0.1940
 6OR  CL9   CL  CL     0  -0.090  -1.9947  -2.7833   0.0043
 6OR  S10   S   S      0   1.420   2.6640   0.0408  -0.0693
 6OR  O11   O   OS    -1  -0.751   3.0708   0.0570   1.3444
 6OR  O12   O   OS     0  -0.741   3.0721  -1.1811  -0.7809
 6OR  O13   O   OS     0  -0.742   2.9907   1.2839  -0.7858
 6OR  H011  H   H      0   0.295   0.6478   2.1229   0.0525
 6OR  H031  H   H      0   0.292   0.7677  -2.1629  -0.1306
 6OR  H081  H   HOH1   0   0.479  -3.6652   0.6620   0.2669

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   deloc     1.472  0.020  1.472
 6OR  O12  S10   deloc     1.472  0.020  1.472
 6OR  O11  S10   deloc     1.471  0.020  1.471
 6OR  S10  C02   single    1.793  0.020  1.793
 6OR  C02  C01   aromatic  1.386  0.020  1.386
 6OR  C02  C03   aromatic  1.387  0.020  1.387
 6OR  C01  C06   aromatic  1.382  0.020  1.382
 6OR  C03  C04   aromatic  1.382  0.020  1.382
 6OR  C06  CL7   single    1.732  0.020  1.732
 6OR  C06  C05   aromatic  1.396  0.020  1.396
 6OR  C04  C05   aromatic  1.396  0.020  1.396
 6OR  C04  CL9   single    1.726  0.020  1.726
 6OR  C05  O08   single    1.331  0.020  1.331
 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

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  119.65  3.000
 6OR  H011  C01  C02  120.99  3.000
 6OR  C06   C01  C02  119.35  3.000
 6OR  S10   C02  C03  120.10  3.000
 6OR  C03   C02  C01  120.17  3.000
 6OR  S10   C02  C01  119.69  3.000
 6OR  H031  C03  C04  119.61  3.000
 6OR  H031  C03  C02  120.79  3.000
 6OR  C04   C03  C02  119.60  3.000
 6OR  CL9   C04  C05  118.21  3.000
 6OR  CL9   C04  C03  120.03  3.000
 6OR  C05   C04  C03  121.76  3.000
 6OR  O08   C05  C06  124.25  3.000
 6OR  O08   C05  C04  118.64  3.000
 6OR  C06   C05  C04  117.10  3.000
 6OR  CL7   C06  C05  118.06  3.000
 6OR  C05   C06  C01  122.01  3.000
 6OR  CL7   C06  C01  119.92  3.000
 6OR  H081  O08  C05  111.24  3.000
 6OR  O13   S10  O12  113.85  3.000
 6OR  O12   S10  O11  113.39  3.000
 6OR  O13   S10  O11  113.40  3.000
 6OR  O11   S10  C02  104.92  3.000
 6OR  O12   S10  C02  105.09  3.000
 6OR  O13   S10  C02  104.98  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  -33.49  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
 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

