# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  1 09:32:44 2020
#   Inital geometry file: a 71 line input string
#   Ligand name: 4-propoxybenzenesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCOc1ccc(cc1)[S](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
 3W6  3W6  4-propoxybenzenesulfonamide  ligand  27  14  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_3W6
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
 3W6  CAN  C  CH3   0  -0.674  -6.1449   0.8307   0.0264
 3W6  CAM  C  CH2   0  -0.460  -5.0712  -0.2481   0.0493
 3W6  CAL  C  CH2   0  -0.175  -3.6865   0.3583  -0.0334
 3W6  OAH  O  O2    0  -0.463  -2.7362  -0.7010   0.0115
 3W6  CAD  C  CR6   0   0.411  -1.4314  -0.4207  -0.0131
 3W6  CAC  C  CR16  0  -0.375  -0.9037   0.8661  -0.1170
 3W6  CAB  C  CR16  0  -0.217   0.4712   1.0498  -0.1324
 3W6  CAA  C  CR6   0  -0.240   1.3168  -0.0427  -0.0414
 3W6  SAG  S  S     0   1.359   3.0623   0.1762  -0.0549
 3W6  OAI  O  OS    0  -0.671   3.6896  -0.9082  -0.7985
 3W6  OAJ  O  OS    0  -0.656   3.3461   1.5453  -0.4672
 3W6  NAK  N  NC2   0  -0.887   3.4347  -0.1062   1.5320
 3W6  CAF  C  CR16  0  -0.201   0.7978  -1.3326   0.0604
 3W6  CAE  C  CR16  0  -0.337  -0.5653  -1.5195   0.0724
 3W6  HAQ  H  HCH3  0   0.240  -7.1391   0.3883   0.0761
 3W6  HAP  H  HCH3  0   0.226  -6.0431   1.5114   0.8727
 3W6  HAR  H  HCH3  0   0.225  -6.0938   1.4251  -0.8871
 3W6  HAN  H  HCH2  0   0.234  -5.1550  -0.8372   0.9658
 3W6  HAO  H  HCH2  0   0.234  -5.2162  -0.9359  -0.7872
 3W6  HAL  H  HCH2  0   0.228  -3.5754   0.9278  -0.9632
 3W6  HAM  H  HCH2  0   0.228  -3.5207   1.0493   0.8009
 3W6  HAC  H  HCR6  0   0.293  -1.5424   1.7350  -0.1871
 3W6  HAB  H  HCR6  0   0.285   0.8658   2.0532  -0.2162
 3W6  HAS  H  HNC2  0   0.413   3.1404   0.6490   2.1431
 3W6  HAK  H  HNC2  0   0.417   4.4276  -0.2846   1.6527
 3W6  HAF  H  HCR6  0   0.285   1.4528  -2.1909   0.1309
 3W6  HAE  H  HCR6  0   0.278  -0.9774  -2.5174   0.1497

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
 3W6  CAM  CAL  single    1.514  0.020  1.514
 3W6  CAM  CAN  single    1.522  0.020  1.522
 3W6  CAL  OAH  single    1.424  0.020  1.424
 3W6  OAH  CAD  single    1.335  0.020  1.335
 3W6  CAD  CAE  aromatic  1.402  0.020  1.402
 3W6  CAD  CAC  aromatic  1.395  0.020  1.395
 3W6  CAE  CAF  aromatic  1.376  0.020  1.376
 3W6  CAC  CAB  aromatic  1.387  0.020  1.387
 3W6  CAF  CAA  aromatic  1.394  0.020  1.394
 3W6  CAB  CAA  aromatic  1.385  0.020  1.385
 3W6  CAA  SAG  single    1.759  0.020  1.759
 3W6  NAK  SAG  single    1.654  0.020  1.654
 3W6  OAJ  SAG  double    1.458  0.020  1.458
 3W6  SAG  OAI  double    1.457  0.020  1.457
 3W6  CAN  HAQ  single    0.970  0.020  1.090
 3W6  CAN  HAP  single    0.970  0.020  1.090
 3W6  CAN  HAR  single    0.970  0.020  1.090
 3W6  CAM  HAN  single    0.970  0.020  1.090
 3W6  CAM  HAO  single    0.970  0.020  1.090
 3W6  CAL  HAL  single    0.970  0.020  1.090
 3W6  CAL  HAM  single    0.970  0.020  1.090
 3W6  CAC  HAC  single    0.930  0.020  1.080
 3W6  CAB  HAB  single    0.930  0.020  1.080
 3W6  NAK  HAS  single    0.890  0.020  1.040
 3W6  NAK  HAK  single    0.890  0.020  1.040
 3W6  CAF  HAF  single    0.930  0.020  1.080
 3W6  CAE  HAE  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
 3W6  HAR  CAN  HAP  107.78  3.000
 3W6  HAR  CAN  HAQ  107.59  3.000
 3W6  HAP  CAN  HAQ  107.65  3.000
 3W6  HAR  CAN  CAM  111.45  3.000
 3W6  HAP  CAN  CAM  111.39  3.000
 3W6  HAQ  CAN  CAM  110.81  3.000
 3W6  HAO  CAM  HAN  107.01  3.000
 3W6  HAO  CAM  CAL  109.38  3.000
 3W6  HAN  CAM  CAL  109.39  3.000
 3W6  HAO  CAM  CAN  109.94  3.000
 3W6  HAN  CAM  CAN  109.91  3.000
 3W6  CAL  CAM  CAN  111.13  3.000
 3W6  HAM  CAL  HAL  107.63  3.000
 3W6  HAM  CAL  OAH  110.13  3.000
 3W6  HAL  CAL  OAH  110.22  3.000
 3W6  HAM  CAL  CAM  110.45  3.000
 3W6  HAL  CAL  CAM  110.32  3.000
 3W6  OAH  CAL  CAM  108.10  3.000
 3W6  CAD  OAH  CAL  119.71  3.000
 3W6  CAE  CAD  CAC  119.61  3.000
 3W6  CAC  CAD  OAH  124.41  3.000
 3W6  CAE  CAD  OAH  115.99  3.000
 3W6  HAC  CAC  CAB  118.59  3.000
 3W6  HAC  CAC  CAD  121.54  3.000
 3W6  CAB  CAC  CAD  119.87  3.000
 3W6  HAB  CAB  CAA  120.96  3.000
 3W6  HAB  CAB  CAC  119.04  3.000
 3W6  CAA  CAB  CAC  120.00  3.000
 3W6  CAF  CAA  SAG  119.01  3.000
 3W6  SAG  CAA  CAB  120.48  3.000
 3W6  CAF  CAA  CAB  120.50  3.000
 3W6  NAK  SAG  OAJ  112.82  3.000
 3W6  OAJ  SAG  OAI  118.09  3.000
 3W6  NAK  SAG  OAI  105.41  3.000
 3W6  OAI  SAG  CAA  109.79  3.000
 3W6  OAJ  SAG  CAA  108.19  3.000
 3W6  NAK  SAG  CAA  101.23  3.000
 3W6  HAK  NAK  HAS  110.02  3.000
 3W6  HAK  NAK  SAG  111.34  3.000
 3W6  HAS  NAK  SAG  112.66  3.000
 3W6  HAF  CAF  CAE  119.43  3.000
 3W6  HAF  CAF  CAA  120.89  3.000
 3W6  CAE  CAF  CAA  119.68  3.000
 3W6  HAE  CAE  CAF  120.20  3.000
 3W6  HAE  CAE  CAD  119.46  3.000
 3W6  CAF  CAE  CAD  120.34  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
 3W6  CONST_01  CAA  CAF  CAE  CAD    0.00   0.0  0
 3W6  CONST_02  CAA  CAB  CAC  CAD    0.00   0.0  0
 3W6  CONST_03  CAF  CAE  CAD  CAC    0.00   0.0  0
 3W6  CONST_04  CAF  CAA  CAB  CAC    0.00   0.0  0
 3W6  CONST_05  CAE  CAD  CAC  CAB    0.00   0.0  0
 3W6  CONST_06  CAE  CAF  CAA  CAB    0.00   0.0  0
 3W6  CONST_07  CAF  CAE  CAD  OAH  180.00   0.0  0
 3W6  CONST_08  CAB  CAC  CAD  OAH  180.00   0.0  0
 3W6  CONST_09  SAG  CAA  CAB  CAC  180.00   0.0  0
 3W6  CONST_10  CAE  CAF  CAA  SAG  180.00   0.0  0
 3W6  CONST_11  HAF  CAF  CAE  CAD  180.00   0.0  0
 3W6  CONST_12  HAB  CAB  CAC  CAD  180.00   0.0  0
 3W6  CONST_13  HAE  CAE  CAD  CAC  180.00   0.0  0
 3W6  CONST_14  HAC  CAC  CAB  CAA  180.00   0.0  0
 3W6  Var_01    CAE  CAD  OAH  CAL  178.27  30.0  2
 3W6  Var_02    NAK  SAG  CAA  CAB  106.25  30.0  2
 3W6  Var_03    HAL  CAL  OAH  CAD   60.99  30.0  1
 3W6  Var_04    HAS  NAK  SAG  CAA  -72.33  30.0  3
 3W6  Var_05    OAH  CAL  CAM  CAN  179.21  30.0  3
 3W6  Var_06    HAQ  CAN  CAM  CAL  179.44  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
 3W6  plan-1  OAH  0.020
 3W6  plan-1  CAD  0.020
 3W6  plan-1  CAC  0.020
 3W6  plan-1  CAB  0.020
 3W6  plan-1  CAA  0.020
 3W6  plan-1  SAG  0.020
 3W6  plan-1  CAF  0.020
 3W6  plan-1  CAE  0.020
 3W6  plan-1  HAC  0.020
 3W6  plan-1  HAB  0.020
 3W6  plan-1  HAF  0.020
 3W6  plan-1  HAE  0.020

