# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  1 09:20:47 2020
#   Inital geometry file: a 65 line input string
#   Ligand name: 4-ethoxybenzenesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCOc1ccc(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
 3W8  3W8  4-ethoxybenzenesulfonamide  ligand  24  13  .  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_3W8
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
 3W8  CAM  C  CH3   0  -0.681   5.5117   0.1334  -0.0415
 3W8  CAL  C  CH2   0  -0.196   4.0996   0.6621   0.0257
 3W8  OAH  O  O2    0  -0.460   3.2101  -0.4501  -0.0389
 3W8  CAD  C  CR6   0   0.413   1.8922  -0.2407  -0.0075
 3W8  CAC  C  CR16  0  -0.377   1.2960   1.0175   0.0769
 3W8  CAB  C  CR16  0  -0.217  -0.0865   1.1264   0.1045
 3W8  CAA  C  CR6   0  -0.241  -0.8722  -0.0120   0.0457
 3W8  SAG  S  S     0   1.359  -2.6264   0.1140   0.0866
 3W8  OAI  O  OS    0  -0.671  -3.1815  -0.9795   0.8730
 3W8  OAJ  O  OS    0  -0.656  -2.9749   1.4772   0.4680
 3W8  NAK  N  NC2   0  -0.887  -3.0119  -0.2337  -1.4839
 3W8  CAF  C  CR16  0  -0.201  -0.2849  -1.2737  -0.0371
 3W8  CAE  C  CR16  0  -0.337   1.0862  -1.3862  -0.0628
 3W8  HAN  H  HCH3  0   0.237   5.7248  -0.5425   0.7865
 3W8  HAO  H  HCH3  0   0.237   5.6965  -0.3924  -0.9781
 3W8  HAP  H  HCH3  0   0.240   6.2094   0.9678   0.0185
 3W8  HAL  H  HCH2  0   0.233   3.9395   1.2153   0.9565
 3W8  HAM  H  HCH2  0   0.233   3.9062   1.3468  -0.8061
 3W8  HAC  H  HCR6  0   0.294   1.8879   1.9206   0.1225
 3W8  HAB  H  HCR6  0   0.285  -0.5343   2.1084   0.1733
 3W8  HAQ  H  HNC2  0   0.417  -3.9971  -0.4626  -1.5806
 3W8  HAK  H  HNC2  0   0.413  -2.7644   0.5158  -2.1223
 3W8  HAF  H  HCR6  0   0.285  -0.8931  -2.1676  -0.0815
 3W8  HAE  H  HCR6  0   0.278   1.5512  -2.3617  -0.1245

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
 3W8  CAM  CAL  single    1.509  0.020  1.509
 3W8  CAL  OAH  single    1.426  0.020  1.426
 3W8  OAH  CAD  single    1.335  0.020  1.335
 3W8  CAD  CAE  aromatic  1.402  0.020  1.402
 3W8  CAD  CAC  aromatic  1.395  0.020  1.395
 3W8  CAE  CAF  aromatic  1.376  0.020  1.376
 3W8  CAC  CAB  aromatic  1.387  0.020  1.387
 3W8  CAF  CAA  aromatic  1.394  0.020  1.394
 3W8  CAB  CAA  aromatic  1.384  0.020  1.384
 3W8  CAA  SAG  single    1.759  0.020  1.759
 3W8  NAK  SAG  single    1.654  0.020  1.654
 3W8  SAG  OAJ  double    1.458  0.020  1.458
 3W8  SAG  OAI  double    1.457  0.020  1.457
 3W8  CAM  HAN  single    0.970  0.020  1.090
 3W8  CAM  HAO  single    0.970  0.020  1.090
 3W8  CAM  HAP  single    0.970  0.020  1.090
 3W8  CAL  HAL  single    0.970  0.020  1.090
 3W8  CAL  HAM  single    0.970  0.020  1.090
 3W8  CAC  HAC  single    0.930  0.020  1.080
 3W8  CAB  HAB  single    0.930  0.020  1.080
 3W8  NAK  HAQ  single    0.890  0.020  1.040
 3W8  NAK  HAK  single    0.890  0.020  1.040
 3W8  CAF  HAF  single    0.930  0.020  1.080
 3W8  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
 3W8  HAP  CAM  HAO  107.96  3.000
 3W8  HAP  CAM  HAN  107.93  3.000
 3W8  HAO  CAM  HAN  108.69  3.000
 3W8  HAP  CAM  CAL  109.18  3.000
 3W8  HAO  CAM  CAL  111.47  3.000
 3W8  HAN  CAM  CAL  111.49  3.000
 3W8  HAM  CAL  HAL  107.71  3.000
 3W8  HAM  CAL  OAH  110.08  3.000
 3W8  HAL  CAL  OAH  109.97  3.000
 3W8  HAM  CAL  CAM  110.53  3.000
 3W8  HAL  CAL  CAM  110.60  3.000
 3W8  OAH  CAL  CAM  107.97  3.000
 3W8  CAD  OAH  CAL  119.51  3.000
 3W8  CAE  CAD  CAC  119.59  3.000
 3W8  CAC  CAD  OAH  124.40  3.000
 3W8  CAE  CAD  OAH  116.01  3.000
 3W8  HAC  CAC  CAB  118.64  3.000
 3W8  HAC  CAC  CAD  121.48  3.000
 3W8  CAB  CAC  CAD  119.88  3.000
 3W8  HAB  CAB  CAA  120.95  3.000
 3W8  HAB  CAB  CAC  119.03  3.000
 3W8  CAA  CAB  CAC  120.01  3.000
 3W8  CAF  CAA  SAG  119.09  3.000
 3W8  SAG  CAA  CAB  120.40  3.000
 3W8  CAF  CAA  CAB  120.50  3.000
 3W8  NAK  SAG  OAJ  112.90  3.000
 3W8  OAJ  SAG  OAI  118.01  3.000
 3W8  NAK  SAG  OAI  105.43  3.000
 3W8  OAI  SAG  CAA  109.80  3.000
 3W8  OAJ  SAG  CAA  108.14  3.000
 3W8  NAK  SAG  CAA  101.26  3.000
 3W8  HAK  NAK  HAQ  110.06  3.000
 3W8  HAK  NAK  SAG  112.65  3.000
 3W8  HAQ  NAK  SAG  111.32  3.000
 3W8  HAF  CAF  CAE  119.46  3.000
 3W8  HAF  CAF  CAA  120.88  3.000
 3W8  CAE  CAF  CAA  119.66  3.000
 3W8  HAE  CAE  CAF  120.19  3.000
 3W8  HAE  CAE  CAD  119.45  3.000
 3W8  CAF  CAE  CAD  120.36  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
 3W8  CONST_01  CAA  CAF  CAE  CAD     0.00   0.0  0
 3W8  CONST_02  CAA  CAB  CAC  CAD     0.00   0.0  0
 3W8  CONST_03  CAF  CAE  CAD  CAC     0.00   0.0  0
 3W8  CONST_04  CAF  CAA  CAB  CAC     0.00   0.0  0
 3W8  CONST_05  CAE  CAD  CAC  CAB     0.00   0.0  0
 3W8  CONST_06  CAE  CAF  CAA  CAB     0.00   0.0  0
 3W8  CONST_07  CAF  CAE  CAD  OAH   180.00   0.0  0
 3W8  CONST_08  CAB  CAC  CAD  OAH   180.00   0.0  0
 3W8  CONST_09  SAG  CAA  CAB  CAC   180.00   0.0  0
 3W8  CONST_10  CAE  CAF  CAA  SAG   180.00   0.0  0
 3W8  CONST_11  HAF  CAF  CAE  CAD   180.00   0.0  0
 3W8  CONST_12  HAB  CAB  CAC  CAD   180.00   0.0  0
 3W8  CONST_13  HAE  CAE  CAD  CAC   180.00   0.0  0
 3W8  CONST_14  HAC  CAC  CAB  CAA   180.00   0.0  0
 3W8  Var_01    CAE  CAD  OAH  CAL  -179.43  30.0  2
 3W8  Var_02    NAK  SAG  CAA  CAB   106.95  30.0  2
 3W8  Var_03    HAL  CAL  OAH  CAD    59.75  30.0  1
 3W8  Var_04    HAQ  NAK  SAG  CAA   163.85  30.0  3
 3W8  Var_05    HAN  CAM  CAL  OAH   -60.16  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
 3W8  plan-1  OAH  0.020
 3W8  plan-1  CAD  0.020
 3W8  plan-1  CAC  0.020
 3W8  plan-1  CAB  0.020
 3W8  plan-1  CAA  0.020
 3W8  plan-1  SAG  0.020
 3W8  plan-1  CAF  0.020
 3W8  plan-1  CAE  0.020
 3W8  plan-1  HAC  0.020
 3W8  plan-1  HAB  0.020
 3W8  plan-1  HAF  0.020
 3W8  plan-1  HAE  0.020

