# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar  8 14:35:09 2022
#   Inital geometry file: a 71 line input string
#   Ligand name: 4-(prop-2-en-1-yloxy)benzenesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[S](=O)(=O)c1ccc(OCC=C)cc1
#
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
 3W3  3W3  4-(prop-2-en-1-yloxy)benzenesulfonamide  ligand  25  14  .  2022-03-10  2022-03-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_3W3
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
 3W3  CAC  C  CR16  0  -0.374   0.9549   0.9345   0.2766
 3W3  CAB  C  CR16  0  -0.218  -0.4252   1.0752   0.3017
 3W3  CAA  C  CR6   0  -0.240  -1.2374  -0.0131   0.0350
 3W3  SAG  S  S     0   1.359  -2.9888   0.1507   0.0796
 3W3  OAL  O  OS    0  -0.671  -3.5769  -0.9886   0.7712
 3W3  OAM  O  OS    0  -0.656  -3.3077   1.4862   0.5697
 3W3  NAN  N  NC2   0  -0.887  -3.3697  -0.0582  -1.5156
 3W3  CAF  C  CR16  0  -0.197  -0.6803  -1.2575  -0.2568
 3W3  CAE  C  CR16  0  -0.337   0.6877  -1.4015  -0.2831
 3W3  CAD  C  CR6   0   0.411   1.5199  -0.3057  -0.0161
 3W3  OAH  O  O2    0  -0.462   2.8345  -0.5426  -0.0686
 3W3  CAI  C  CH2   0  -0.247   3.7427   0.5061   0.2595
 3W3  CAJ  C  C1    0  -0.195   5.1201  -0.0640   0.2241
 3W3  CAK  C  C2    0  -0.512   6.1056   0.4532  -0.4971
 3W3  HAC  H  HCR6  0   0.295   1.5648   1.8025   0.4828
 3W3  HAB  H  HCR6  0   0.286  -0.8498   2.0428   0.5304
 3W3  HAO  H  HNC2  0   0.417  -4.3571  -0.2636  -1.6375
 3W3  HAN  H  HNC2  0   0.414  -3.1038   0.7354  -2.0896
 3W3  HAF  H  HCR6  0   0.286  -1.3086  -2.1132  -0.4662
 3W3  HAE  H  HCR6  0   0.279   1.1295  -2.3631  -0.5094
 3W3  HAI  H  HCH2  0   0.245   3.6459   1.3372  -0.4466
 3W3  HAJ  H  HCH2  0   0.246   3.5185   0.8874   1.2622
 3W3  H1   H  H     0   0.261   5.3018  -0.9250   0.8597
 3W3  HAL  H  H     0   0.247   5.9534   1.3139  -1.1373
 3W3  H2   H  H     0   0.250   7.1042   0.0385  -0.4676

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
 3W3  CAJ  CAI  single    1.491  0.020  1.491
 3W3  CAJ  CAK  double    1.326  0.020  1.326
 3W3  CAI  OAH  single    1.426  0.020  1.426
 3W3  OAH  CAD  single    1.337  0.020  1.337
 3W3  CAD  CAE  aromatic  1.402  0.020  1.402
 3W3  CAD  CAC  aromatic  1.394  0.020  1.394
 3W3  CAE  CAF  aromatic  1.376  0.020  1.376
 3W3  CAC  CAB  aromatic  1.387  0.020  1.387
 3W3  CAF  CAA  aromatic  1.394  0.020  1.394
 3W3  CAB  CAA  aromatic  1.384  0.020  1.384
 3W3  CAA  SAG  single    1.760  0.020  1.760
 3W3  NAN  SAG  single    1.653  0.020  1.653
 3W3  OAM  SAG  double    1.458  0.020  1.458
 3W3  SAG  OAL  double    1.457  0.020  1.457
 3W3  CAC  HAC  single    0.930  0.020  1.080
 3W3  CAB  HAB  single    0.930  0.020  1.080
 3W3  NAN  HAO  single    0.890  0.020  1.040
 3W3  NAN  HAN  single    0.890  0.020  1.040
 3W3  CAF  HAF  single    0.930  0.020  1.080
 3W3  CAE  HAE  single    0.930  0.020  1.080
 3W3  CAI  HAI  single    0.970  0.020  1.090
 3W3  CAI  HAJ  single    0.970  0.020  1.090
 3W3  CAJ  H1   single    0.930  0.020  1.080
 3W3  CAK  HAL  single    0.930  0.020  1.080
 3W3  CAK  H2   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
 3W3  HAC  CAC  CAD  121.73  3.000
 3W3  HAC  CAC  CAB  118.45  3.000
 3W3  CAD  CAC  CAB  119.82  3.000
 3W3  HAB  CAB  CAA  120.93  3.000
 3W3  HAB  CAB  CAC  119.03  3.000
 3W3  CAA  CAB  CAC  120.03  3.000
 3W3  CAF  CAA  SAG  119.08  3.000
 3W3  SAG  CAA  CAB  120.40  3.000
 3W3  CAF  CAA  CAB  120.51  3.000
 3W3  NAN  SAG  OAM  112.93  3.000
 3W3  OAM  SAG  OAL  117.94  3.000
 3W3  NAN  SAG  OAL  105.44  3.000
 3W3  OAL  SAG  CAA  109.94  3.000
 3W3  OAM  SAG  CAA  108.15  3.000
 3W3  NAN  SAG  CAA  101.13  3.000
 3W3  HAN  NAN  HAO  110.18  3.000
 3W3  HAN  NAN  SAG  112.74  3.000
 3W3  HAO  NAN  SAG  111.42  3.000
 3W3  HAF  CAF  CAE  119.40  3.000
 3W3  HAF  CAF  CAA  120.95  3.000
 3W3  CAE  CAF  CAA  119.65  3.000
 3W3  HAE  CAE  CAD  119.48  3.000
 3W3  HAE  CAE  CAF  120.19  3.000
 3W3  CAD  CAE  CAF  120.33  3.000
 3W3  OAH  CAD  CAE  115.97  3.000
 3W3  CAE  CAD  CAC  119.66  3.000
 3W3  OAH  CAD  CAC  124.37  3.000
 3W3  CAI  OAH  CAD  119.15  3.000
 3W3  HAJ  CAI  HAI  107.93  3.000
 3W3  HAJ  CAI  CAJ  110.10  3.000
 3W3  HAI  CAI  CAJ  110.89  3.000
 3W3  HAJ  CAI  OAH  109.64  3.000
 3W3  HAI  CAI  OAH  110.72  3.000
 3W3  CAJ  CAI  OAH  107.56  3.000
 3W3  H1   CAJ  CAK  120.22  3.000
 3W3  H1   CAJ  CAI  116.36  3.000
 3W3  CAK  CAJ  CAI  123.39  3.000
 3W3  H2   CAK  HAL  116.77  3.000
 3W3  H2   CAK  CAJ  121.45  3.000
 3W3  HAL  CAK  CAJ  121.78  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
 3W3  CONST_01  CAF  CAE  CAD  CAC    0.00   0.0  0
 3W3  CONST_02  CAF  CAA  CAB  CAC    0.00   0.0  0
 3W3  CONST_03  CAE  CAD  CAC  CAB    0.00   0.0  0
 3W3  CONST_04  CAE  CAF  CAA  CAB    0.00   0.0  0
 3W3  CONST_05  CAD  CAE  CAF  CAA    0.00   0.0  0
 3W3  CONST_06  CAD  CAC  CAB  CAA    0.00   0.0  0
 3W3  CONST_07  SAG  CAA  CAB  CAC  180.00   0.0  0
 3W3  CONST_08  OAH  CAD  CAC  CAB  180.00   0.0  0
 3W3  CONST_09  CAE  CAF  CAA  SAG  180.00   0.0  0
 3W3  CONST_10  OAH  CAD  CAE  CAF  180.00   0.0  0
 3W3  CONST_11  HAE  CAE  CAD  CAC  180.00   0.0  0
 3W3  CONST_12  HAF  CAF  CAA  CAB  180.00   0.0  0
 3W3  CONST_13  HAC  CAC  CAB  CAA  180.00   0.0  0
 3W3  CONST_14  HAB  CAB  CAA  CAF  180.00   0.0  0
 3W3  Var_01    NAN  SAG  CAA  CAB  112.42  30.0  2
 3W3  Var_02    CAJ  CAI  OAH  CAD  175.51  30.0  1
 3W3  Var_03    HAO  NAN  SAG  CAA  163.33  30.0  3
 3W3  Var_04    CAK  CAJ  CAI  OAH  126.11  30.0  1
 3W3  Var_05    HAL  CAK  CAJ  CAI   -2.12   0.0  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
 3W3  plan-1  CAC  0.020
 3W3  plan-1  CAB  0.020
 3W3  plan-1  CAA  0.020
 3W3  plan-1  SAG  0.020
 3W3  plan-1  CAF  0.020
 3W3  plan-1  CAE  0.020
 3W3  plan-1  CAD  0.020
 3W3  plan-1  OAH  0.020
 3W3  plan-1  HAC  0.020
 3W3  plan-1  HAB  0.020
 3W3  plan-1  HAF  0.020
 3W3  plan-1  HAE  0.020
 3W3  plan-2  CAI  0.020
 3W3  plan-2  CAJ  0.020
 3W3  plan-2  CAK  0.020
 3W3  plan-2  H1   0.020
 3W3  plan-2  HAL  0.020
 3W3  plan-2  H2   0.020

