# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 26 13:56:09 2020
#   Inital geometry file: a 75 line input string
#   Ligand name: ~{N}-(2-bromophenyl)pyrrolidine-1-sulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Brc1ccccc1N[S](=O)(=O)N2CCCC2
#
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
 EAW  EAW  ~{N}-(2-bromophenyl)pyrrolidine-1-sulfonamide  ligand  29  16  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_EAW
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
 EAW  C1   C   CR6   0   0.338   0.5300   0.8472   0.5777
 EAW  C2   C   CR6   0  -0.154   1.3278   0.4646  -0.5055
 EAW  C3   C   CR16  0  -0.235   1.9782   1.4084  -1.2883
 EAW  C4   C   CR16  0  -0.252   1.8284   2.7569  -1.0089
 EAW  C5   C   CR16  0  -0.250   1.0550   3.1541   0.0724
 EAW  S1   S   S     0   1.511  -1.8171  -0.1196   1.4720
 EAW  C10  C   CH2   0  -0.267  -2.2666  -1.4849  -0.7995
 EAW  C6   C   CR16  0  -0.261   0.4277   2.2090   0.8646
 EAW  C7   C   CH2   0  -0.253  -2.7335   0.9179  -0.8553
 EAW  C8   C   CH2   0  -0.481  -3.0870   0.2737  -2.1903
 EAW  C9   C   CH2   0  -0.472  -2.2004  -0.9666  -2.2302
 EAW  N1   N   NC1   0  -0.833  -0.1396  -0.0840   1.3928
 EAW  N5   N   N     0  -0.608  -2.4415  -0.2547  -0.0138
 EAW  O1   O   OS    0  -0.656  -2.0846  -1.3434   2.2004
 EAW  O2   O   OS    0  -0.644  -2.2463   1.1648   1.9861
 EAW  BR1  BR  BR    0  -0.025   1.5828  -1.3599  -0.9218
 EAW  H1   H   HCR6  0   0.285   2.5954   1.0960  -2.1199
 EAW  H2   H   HCR6  0   0.273   2.3287   3.4883  -1.6287
 EAW  H3   H   HCR6  0   0.271   0.9522   4.2032   0.3143
 EAW  H5   H   HCH2  0   0.246  -1.3675  -2.0319  -0.5142
 EAW  H6   H   HCR6  0   0.283  -0.1423   2.5247   1.7262
 EAW  H7   H   HCH2  0   0.243  -1.8637   1.5705  -0.9578
 EAW  H8   H   HCH2  0   0.264  -3.5525   1.5003  -0.4373
 EAW  H9   H   HCH2  0   0.247  -4.1403  -0.0131  -2.2030
 EAW  H10  H   HCH2  0   0.260  -2.9147   0.9564  -3.0211
 EAW  H11  H   HCH2  0   0.237  -1.1745  -0.6881  -2.4809
 EAW  H12  H   HCH2  0   0.260  -2.5333  -1.7132  -2.9497
 EAW  H13  H   HNC1  0   0.414   0.2564  -1.0157   1.4342
 EAW  H4   H   HCH2  0   0.258  -3.1218  -2.1464  -0.6510

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
 EAW  C4   C5   aromatic  1.387  0.020  1.387
 EAW  C4   C3   aromatic  1.385  0.020  1.385
 EAW  C5   C6   aromatic  1.384  0.020  1.384
 EAW  C3   C2   aromatic  1.388  0.020  1.388
 EAW  C6   C1   aromatic  1.395  0.020  1.395
 EAW  C2   C1   aromatic  1.399  0.020  1.399
 EAW  C2   BR1  single    1.889  0.020  1.889
 EAW  C1   N1   single    1.407  0.020  1.407
 EAW  C7   C8   single    1.524  0.020  1.524
 EAW  C7   N5   single    1.473  0.020  1.473
 EAW  C8   C9   single    1.525  0.020  1.525
 EAW  N1   S1   single    1.680  0.020  1.680
 EAW  C9   C10  single    1.523  0.020  1.523
 EAW  C10  N5   single    1.470  0.020  1.470
 EAW  O2   S1   double    1.449  0.020  1.449
 EAW  N5   S1   single    1.617  0.020  1.617
 EAW  S1   O1   double    1.449  0.020  1.449
 EAW  C3   H1   single    0.930  0.020  1.080
 EAW  C4   H2   single    0.930  0.020  1.080
 EAW  C5   H3   single    0.930  0.020  1.080
 EAW  C10  H4   single    0.970  0.020  1.090
 EAW  C10  H5   single    0.970  0.020  1.090
 EAW  C6   H6   single    0.930  0.020  1.080
 EAW  C7   H7   single    0.970  0.020  1.090
 EAW  C7   H8   single    0.970  0.020  1.090
 EAW  C8   H9   single    0.970  0.020  1.090
 EAW  C8   H10  single    0.970  0.020  1.090
 EAW  C9   H11  single    0.970  0.020  1.090
 EAW  C9   H12  single    0.970  0.020  1.090
 EAW  N1   H13  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
 EAW  N1   C1   C6   119.46  3.000
 EAW  N1   C1   C2   122.62  3.000
 EAW  C6   C1   C2   117.91  3.000
 EAW  BR1  C2   C3   117.99  3.000
 EAW  BR1  C2   C1   120.80  3.000
 EAW  C3   C2   C1   121.20  3.000
 EAW  H1   C3   C4   119.87  3.000
 EAW  H1   C3   C2   120.30  3.000
 EAW  C4   C3   C2   119.83  3.000
 EAW  H2   C4   C5   120.73  3.000
 EAW  H2   C4   C3   119.52  3.000
 EAW  C5   C4   C3   119.75  3.000
 EAW  H3   C5   C6   119.43  3.000
 EAW  H3   C5   C4   120.33  3.000
 EAW  C6   C5   C4   120.22  3.000
 EAW  O2   S1   O1   121.05  3.000
 EAW  O1   S1   N5   108.66  3.000
 EAW  O2   S1   N5   106.60  3.000
 EAW  O1   S1   N1   103.06  3.000
 EAW  N5   S1   N1   110.12  3.000
 EAW  O2   S1   N1   107.09  3.000
 EAW  H5   C10  H4   107.85  3.000
 EAW  H5   C10  N5   112.21  3.000
 EAW  H4   C10  N5   109.95  3.000
 EAW  H5   C10  C9   112.38  3.000
 EAW  H4   C10  C9   111.60  3.000
 EAW  N5   C10  C9   102.85  3.000
 EAW  H6   C6   C5   119.75  3.000
 EAW  H6   C6   C1   119.20  3.000
 EAW  C5   C6   C1   121.04  3.000
 EAW  H8   C7   H7   108.39  3.000
 EAW  H8   C7   N5   110.84  3.000
 EAW  H7   C7   N5   111.80  3.000
 EAW  H8   C7   C8   112.84  3.000
 EAW  H7   C7   C8   110.80  3.000
 EAW  N5   C7   C8   102.12  3.000
 EAW  H10  C8   H9   107.96  3.000
 EAW  H10  C8   C9   113.45  3.000
 EAW  H9   C8   C9   110.30  3.000
 EAW  H10  C8   C7   111.51  3.000
 EAW  H9   C8   C7   110.18  3.000
 EAW  C9   C8   C7   103.41  3.000
 EAW  H12  C9   H11  108.08  3.000
 EAW  H12  C9   C8   113.40  3.000
 EAW  H11  C9   C8   110.16  3.000
 EAW  H12  C9   C10  111.96  3.000
 EAW  H11  C9   C10  110.07  3.000
 EAW  C8   C9   C10  103.11  3.000
 EAW  H13  N1   S1   111.64  3.000
 EAW  H13  N1   C1   116.50  3.000
 EAW  S1   N1   C1   121.10  3.000
 EAW  C7   N5   C10  112.61  3.000
 EAW  C10  N5   S1   120.99  3.000
 EAW  C7   N5   S1   122.35  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
 EAW  CONST_01  C4   C5   C6  C1     0.00   0.0  0
 EAW  CONST_02  C4   C3   C2  C1     0.00   0.0  0
 EAW  CONST_03  C5   C4   C3  C2     0.00   0.0  0
 EAW  CONST_04  C5   C6   C1  C2     0.00   0.0  0
 EAW  CONST_05  C6   C5   C4  C3     0.00   0.0  0
 EAW  CONST_06  C6   C1   C2  C3     0.00   0.0  0
 EAW  CONST_07  N1   C1   C2  C3   180.00   0.0  0
 EAW  CONST_08  BR1  C2   C3  C4   180.00   0.0  0
 EAW  CONST_09  N1   C1   C6  C5   180.00   0.0  0
 EAW  CONST_10  BR1  C2   C1  C6   180.00   0.0  0
 EAW  CONST_11  H3   C5   C6  C1   180.00   0.0  0
 EAW  CONST_12  H1   C3   C2  C1   180.00   0.0  0
 EAW  CONST_13  H2   C4   C3  C2   180.00   0.0  0
 EAW  CONST_14  H6   C6   C1  C2   180.00   0.0  0
 EAW  Var_01    C7   C8   C9  C10   40.39  30.0  1
 EAW  Var_02    C8   C7   N5  C10   14.16  30.0  1
 EAW  Var_03    C9   C10  N5  C7    10.59  30.0  1
 EAW  Var_04    N5   C10  C9  C8   -30.97  30.0  1
 EAW  Var_05    N5   C7   C8  C9   -33.11  30.0  1
 EAW  Var_06    N5   S1   N1  C1    54.14  30.0  3
 EAW  Var_07    N1   S1   N5  C10   67.85  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
 EAW  plan-1  C1   0.020
 EAW  plan-1  C2   0.020
 EAW  plan-1  C3   0.020
 EAW  plan-1  C4   0.020
 EAW  plan-1  C5   0.020
 EAW  plan-1  C6   0.020
 EAW  plan-1  N1   0.020
 EAW  plan-1  BR1  0.020
 EAW  plan-1  H1   0.020
 EAW  plan-1  H2   0.020
 EAW  plan-1  H3   0.020
 EAW  plan-1  H6   0.020
 EAW  plan-2  C1   0.020
 EAW  plan-2  S1   0.020
 EAW  plan-2  N1   0.020
 EAW  plan-2  H13  0.020

