# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May  6 09:37:51 2020
#   Inital geometry file: a 76 line input string
#   Ligand name: 5-bromo-N-(4-nitrophenyl)thiophene-2-sulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Brc1sc(cc1)[S](=O)(=O)Nc2ccc(cc2)[N](=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
 HRS  HRS  5-bromo-N-(4-nitrophenyl)thiophene-2-sulfonamide  ligand  26  19  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_HRS
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
 HRS  CAB  C   CR5    0  -0.447   0.8523   1.2585  -0.4307
 HRS  CAC  C   CR15   0  -0.132   0.6087   0.2590  -1.3266
 HRS  CAD  C   CR15   0  -0.138   1.5658  -0.7784  -1.2379
 HRS  CAE  C   CR5    0  -0.336   2.4917  -0.5264  -0.2689
 HRS  CAK  C   CR6    0   0.302  -2.1161   1.0674   0.7035
 HRS  CAL  C   CR16   0  -0.279  -1.9414  -0.1440   1.3671
 HRS  CAM  C   CR16   0  -0.262  -2.7746  -1.2128   1.0988
 HRS  CAN  C   CR6    0   0.257  -3.7687  -1.0630   0.1432
 HRS  CAO  C   CR16   0  -0.266  -3.9531   0.1354  -0.5313
 HRS  CAP  C   CR16   0  -0.251  -3.1287   1.2063  -0.2421
 HRS  NAH  N   NC1    0  -0.796  -1.2731   2.1569   1.0047
 HRS  NAQ  N   N      1   0.330  -4.6406  -2.1877  -0.1533
 HRS  OAI  O   OS     0  -0.633   0.6542   3.6493   0.5358
 HRS  OAJ  O   OS     0  -0.619  -0.8764   2.9346  -1.3504
 HRS  OAR  O   O     -1  -0.376  -5.4854  -2.0433  -1.0050
 HRS  OAS  O   O      0  -0.377  -4.4755  -3.2117   0.4669
 HRS  SAA  S   S2     0   0.366   2.2357   0.9604   0.5439
 HRS  SAG  S   S      0   1.358  -0.1544   2.6497  -0.1298
 HRS  BR   BR  BR     0   0.061   3.9387  -1.5892   0.1879
 HRS  HAC  H   HCR5   0   0.308  -0.2150   0.2584  -2.0255
 HRS  HAD  H   HCR5   0   0.306   1.5666  -1.6592  -1.8624
 HRS  HAL  H   HCR6   0   0.290  -1.1512  -0.2549   2.0982
 HRS  HAM  H   HCR6   0   0.305  -2.6327  -2.1469   1.6219
 HRS  HAO  H   HCR6   0   0.305  -4.7376   0.2518  -1.2642
 HRS  HAP  H   HCR6   0   0.292  -3.2903   2.1520  -0.7376
 HRS  HAH  H   HNC1   0   0.430  -0.8637   2.1246   1.9341

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
 HRS  CAO  CAP  aromatic  1.382  0.020  1.382
 HRS  CAO  CAN  aromatic  1.387  0.020  1.387
 HRS  OAR  NAQ  single    1.208  0.020  1.208
 HRS  CAP  CAK  aromatic  1.392  0.020  1.392
 HRS  NAQ  OAS  double    1.208  0.020  1.208
 HRS  NAQ  CAN  single    1.454  0.020  1.454
 HRS  CAN  CAM  aromatic  1.387  0.020  1.387
 HRS  CAK  NAH  single    1.410  0.020  1.410
 HRS  CAK  CAL  aromatic  1.392  0.020  1.392
 HRS  NAH  SAG  single    1.668  0.020  1.668
 HRS  CAM  CAL  aromatic  1.382  0.020  1.382
 HRS  OAI  SAG  double    1.448  0.020  1.448
 HRS  OAJ  SAG  double    1.447  0.020  1.447
 HRS  SAG  CAB  single    1.743  0.020  1.743
 HRS  CAB  SAA  aromatic  1.718  0.020  1.718
 HRS  CAB  CAC  aromatic  1.364  0.020  1.364
 HRS  SAA  CAE  aromatic  1.714  0.020  1.714
 HRS  CAC  CAD  aromatic  1.414  0.020  1.414
 HRS  CAD  CAE  aromatic  1.364  0.020  1.364
 HRS  CAE  BR   single    1.852  0.020  1.852
 HRS  CAC  HAC  single    0.930  0.020  1.080
 HRS  CAD  HAD  single    0.930  0.020  1.080
 HRS  CAL  HAL  single    0.930  0.020  1.080
 HRS  CAM  HAM  single    0.930  0.020  1.080
 HRS  CAO  HAO  single    0.930  0.020  1.080
 HRS  CAP  HAP  single    0.930  0.020  1.080
 HRS  NAH  HAH  single    0.890  0.020  1.040

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
 HRS  SAG  CAB  SAA  120.36  3.000
 HRS  SAA  CAB  CAC  112.90  3.000
 HRS  SAG  CAB  CAC  126.51  3.000
 HRS  HAC  CAC  CAD  123.80  3.000
 HRS  HAC  CAC  CAB  124.15  3.000
 HRS  CAD  CAC  CAB  112.05  3.000
 HRS  HAD  CAD  CAE  124.13  3.000
 HRS  HAD  CAD  CAC  124.24  3.000
 HRS  CAE  CAD  CAC  111.63  3.000
 HRS  BR   CAE  SAA  119.83  3.000
 HRS  BR   CAE  CAD  126.84  3.000
 HRS  SAA  CAE  CAD  113.32  3.000
 HRS  NAH  CAK  CAP  120.18  3.000
 HRS  NAH  CAK  CAL  119.70  3.000
 HRS  CAP  CAK  CAL  120.12  3.000
 HRS  HAL  CAL  CAM  119.49  3.000
 HRS  HAL  CAL  CAK  120.18  3.000
 HRS  CAM  CAL  CAK  120.33  3.000
 HRS  HAM  CAM  CAN  121.42  3.000
 HRS  HAM  CAM  CAL  119.72  3.000
 HRS  CAN  CAM  CAL  118.84  3.000
 HRS  NAQ  CAN  CAO  119.30  3.000
 HRS  NAQ  CAN  CAM  119.13  3.000
 HRS  CAO  CAN  CAM  121.57  3.000
 HRS  HAO  CAO  CAP  119.47  3.000
 HRS  HAO  CAO  CAN  121.30  3.000
 HRS  CAP  CAO  CAN  119.22  3.000
 HRS  HAP  CAP  CAO  119.56  3.000
 HRS  HAP  CAP  CAK  120.52  3.000
 HRS  CAO  CAP  CAK  119.91  3.000
 HRS  HAH  NAH  SAG  111.19  3.000
 HRS  HAH  NAH  CAK  114.31  3.000
 HRS  SAG  NAH  CAK  118.95  3.000
 HRS  OAS  NAQ  OAR  123.96  3.000
 HRS  OAS  NAQ  CAN  117.97  3.000
 HRS  OAR  NAQ  CAN  118.07  3.000
 HRS  CAE  SAA  CAB   90.10  3.000
 HRS  OAJ  SAG  OAI  122.06  3.000
 HRS  OAJ  SAG  NAH  107.30  3.000
 HRS  OAI  SAG  NAH  105.42  3.000
 HRS  OAJ  SAG  CAB  107.44  3.000
 HRS  OAI  SAG  CAB  107.93  3.000
 HRS  NAH  SAG  CAB  105.60  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
 HRS  CONST_01  CAD  CAE  SAA  CAB    0.00   0.0  0
 HRS  CONST_02  CAE  CAD  CAC  CAB    0.00   0.0  0
 HRS  CONST_03  CAE  SAA  CAB  CAC    0.00   0.0  0
 HRS  CONST_04  SAA  CAE  CAD  CAC    0.00   0.0  0
 HRS  CONST_05  SAA  CAB  CAC  CAD    0.00   0.0  0
 HRS  CONST_06  CAN  CAO  CAP  CAK    0.00   0.0  0
 HRS  CONST_07  CAN  CAM  CAL  CAK    0.00   0.0  0
 HRS  CONST_08  CAO  CAP  CAK  CAL    0.00   0.0  0
 HRS  CONST_09  CAO  CAN  CAM  CAL    0.00   0.0  0
 HRS  CONST_10  CAP  CAO  CAN  CAM    0.00   0.0  0
 HRS  CONST_11  CAP  CAK  CAL  CAM    0.00   0.0  0
 HRS  CONST_12  BR   CAE  SAA  CAB  180.00   0.0  0
 HRS  CONST_13  BR   CAE  CAD  CAC  180.00   0.0  0
 HRS  CONST_14  SAG  CAB  CAC  CAD  180.00   0.0  0
 HRS  CONST_15  SAG  CAB  SAA  CAE  180.00   0.0  0
 HRS  CONST_16  NAQ  CAN  CAM  CAL  180.00   0.0  0
 HRS  CONST_17  NAH  CAK  CAL  CAM  180.00   0.0  0
 HRS  CONST_18  NAH  CAK  CAP  CAO  180.00   0.0  0
 HRS  CONST_19  NAQ  CAN  CAO  CAP  180.00   0.0  0
 HRS  CONST_20  HAD  CAD  CAC  CAB  180.00   0.0  0
 HRS  CONST_21  HAC  CAC  CAD  CAE  180.00   0.0  0
 HRS  CONST_22  HAO  CAO  CAP  CAK  180.00   0.0  0
 HRS  CONST_23  HAM  CAM  CAL  CAK  180.00   0.0  0
 HRS  CONST_24  HAP  CAP  CAK  CAL  180.00   0.0  0
 HRS  CONST_25  HAL  CAL  CAM  CAN  180.00   0.0  0
 HRS  CONST_27  OAR  NAQ  CAN  CAM  180.00   0.0  0
 HRS  CONST_28  OAS  NAQ  CAN  CAM    0.00   0.0  0
 HRS  CONST_29  OAR  NAQ  CAN  CAO    0.00   0.0  0
 HRS  CONST_30  OAS  NAQ  CAN  CAO  180.00   0.0  0
 HRS  Var_01    CAK  NAH  SAG  CAB  -58.66  30.0  2
 HRS  Var_02    NAH  SAG  CAB  CAC   86.33  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
 HRS  plan-1  CAB  0.020
 HRS  plan-1  CAC  0.020
 HRS  plan-1  CAD  0.020
 HRS  plan-1  CAE  0.020
 HRS  plan-1  SAA  0.020
 HRS  plan-1  SAG  0.020
 HRS  plan-1  BR   0.020
 HRS  plan-1  HAC  0.020
 HRS  plan-1  HAD  0.020
 HRS  plan-2  CAK  0.020
 HRS  plan-2  CAL  0.020
 HRS  plan-2  CAM  0.020
 HRS  plan-2  CAN  0.020
 HRS  plan-2  CAO  0.020
 HRS  plan-2  CAP  0.020
 HRS  plan-2  NAH  0.020
 HRS  plan-2  NAQ  0.020
 HRS  plan-2  HAL  0.020
 HRS  plan-2  HAM  0.020
 HRS  plan-2  HAO  0.020
 HRS  plan-2  HAP  0.020
 HRS  plan-3  CAK  0.020
 HRS  plan-3  NAH  0.020
 HRS  plan-3  SAG  0.020
 HRS  plan-3  HAH  0.020
 HRS  plan-4  CAN  0.020
 HRS  plan-4  NAQ  0.020
 HRS  plan-4  OAR  0.020
 HRS  plan-4  OAS  0.020

