# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  2 20:30:12 2020
#   Inital geometry file: a 78 line input string
#   Ligand name: 2-[(propylsulfonyl)amino]benzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCC[S](=O)(=O)Nc1ccccc1C(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
 4A1  4A1  '2-[(propylsulfonyl)amino]benzoic acid'  ligand  28  16  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_4A1
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
 4A1  C01  C  CH2    0  -0.437  -3.5479   0.1172  -1.0906
 4A1  C02  C  CH3    0  -0.661  -3.8724   0.4080  -2.5500
 4A1  C1   C  CR6    0  -0.208   2.1336   0.0598  -0.0692
 4A1  N1   N  NC1    0  -0.874   0.0043  -0.5400   0.8585
 4A1  O1   O  OC    -1  -0.551   3.5944  -1.6530  -0.7935
 4A1  S1   S  S      0   1.344  -1.6293  -0.4396   0.7999
 4A1  C2   C  CR6    0   0.337   0.8985   0.4676   0.4740
 4A1  O2   O  O      0  -0.609   1.6359  -2.2656   0.0493
 4A1  C3   C  CR16   0  -0.310   0.6296   1.8280   0.6392
 4A1  O3   O  OS     0  -0.678  -2.1049  -1.7841   1.1002
 4A1  C4   C  CR16   0  -0.253   1.5678   2.7757   0.2641
 4A1  O4   O  OS     0  -0.672  -2.0955   0.6531   1.6466
 4A1  C5   C  CR16   0  -0.260   2.7910   2.3888  -0.2650
 4A1  C6   C  CR16   0  -0.286   3.0583   1.0390  -0.4213
 4A1  C8   C  CH2    0  -0.603  -2.0463  -0.0434  -0.8957
 4A1  H1   H  HCH2   0   0.246  -3.9140   0.9303  -0.4621
 4A1  H2   H  HCH2   0   0.244  -4.0619  -0.7916  -0.7727
 4A1  H3   H  HCH3   0   0.228  -3.3828   1.3220  -2.8881
 4A1  H4   H  HCH3   0   0.228  -3.5455  -0.4054  -3.1990
 4A1  H5   H  HCH3   0   0.240  -4.9460   0.5335  -2.6873
 4A1  H6   H  HNC1   0   0.433   0.4339  -1.4779   0.5951
 4A1  H8   H  HCR6   0   0.274  -0.3045   2.1561   1.0711
 4A1  H9   H  HCR6   0   0.259   1.3370   3.8248   0.3979
 4A1  H10  H  HCR6   0   0.251   3.5262   3.1296  -0.5505
 4A1  H11  H  HCR6   0   0.253   4.0063   0.7229  -0.8348
 4A1  H12  H  HCH2   0   0.293  -1.6447  -0.8545  -1.5062
 4A1  H13  H  HCH2   0   0.290  -1.5131   0.8738  -1.1564
 4A1  C7   C  C      0   0.483   2.4944  -1.4012  -0.2929

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
 4A1  O2   C7   deloc     1.265  0.020  1.265
 4A1  C6   C5   aromatic  1.385  0.020  1.385
 4A1  C6   C1   aromatic  1.392  0.020  1.392
 4A1  C7   C1   single    1.521  0.020  1.521
 4A1  C7   O1   deloc     1.235  0.020  1.235
 4A1  C5   C4   aromatic  1.388  0.020  1.388
 4A1  C1   C2   aromatic  1.410  0.020  1.410
 4A1  C4   C3   aromatic  1.385  0.020  1.385
 4A1  C2   C3   aromatic  1.397  0.020  1.397
 4A1  C2   N1   single    1.401  0.020  1.401
 4A1  N1   S1   single    1.638  0.020  1.638
 4A1  O3   S1   double    1.457  0.020  1.457
 4A1  S1   O4   double    1.459  0.020  1.459
 4A1  S1   C8   single    1.790  0.020  1.790
 4A1  C8   C01  single    1.523  0.020  1.523
 4A1  C01  C02  single    1.523  0.020  1.523
 4A1  C01  H1   single    0.970  0.020  1.090
 4A1  C01  H2   single    0.970  0.020  1.090
 4A1  C02  H3   single    0.970  0.020  1.090
 4A1  C02  H4   single    0.970  0.020  1.090
 4A1  C02  H5   single    0.970  0.020  1.090
 4A1  N1   H6   single    0.890  0.020  1.040
 4A1  C3   H8   single    0.930  0.020  1.080
 4A1  C4   H9   single    0.930  0.020  1.080
 4A1  C5   H10  single    0.930  0.020  1.080
 4A1  C6   H11  single    0.930  0.020  1.080
 4A1  C8   H12  single    0.970  0.020  1.090
 4A1  C8   H13  single    0.970  0.020  1.090

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
 4A1  H2   C01  H1   107.14  3.000
 4A1  H2   C01  C8   109.83  3.000
 4A1  H1   C01  C8   109.62  3.000
 4A1  H2   C01  C02  109.74  3.000
 4A1  H1   C01  C02  109.77  3.000
 4A1  C8   C01  C02  110.67  3.000
 4A1  H5   C02  H4   107.84  3.000
 4A1  H5   C02  H3   107.86  3.000
 4A1  H4   C02  H3   107.82  3.000
 4A1  H5   C02  C01  110.65  3.000
 4A1  H4   C02  C01  111.34  3.000
 4A1  H3   C02  C01  111.19  3.000
 4A1  C7   C1   C6   118.74  3.000
 4A1  C7   C1   C2   122.84  3.000
 4A1  C6   C1   C2   118.42  3.000
 4A1  H6   N1   C2   107.95  3.000
 4A1  H6   N1   S1   116.59  3.000
 4A1  C2   N1   S1   125.64  3.000
 4A1  C8   S1   O4   108.03  3.000
 4A1  C8   S1   O3   108.86  3.000
 4A1  O4   S1   O3   117.85  3.000
 4A1  C8   S1   N1   106.25  3.000
 4A1  O4   S1   N1   110.12  3.000
 4A1  O3   S1   N1   105.16  3.000
 4A1  C3   C2   N1   123.04  3.000
 4A1  N1   C2   C1   117.19  3.000
 4A1  C3   C2   C1   119.75  3.000
 4A1  H8   C3   C4   119.09  3.000
 4A1  H8   C3   C2   120.64  3.000
 4A1  C4   C3   C2   120.26  3.000
 4A1  H9   C4   C5   120.35  3.000
 4A1  H9   C4   C3   119.02  3.000
 4A1  C5   C4   C3   120.63  3.000
 4A1  H10  C5   C6   120.42  3.000
 4A1  H10  C5   C4   120.57  3.000
 4A1  C6   C5   C4   119.00  3.000
 4A1  H11  C6   C5   119.81  3.000
 4A1  H11  C6   C1   118.26  3.000
 4A1  C5   C6   C1   121.93  3.000
 4A1  H13  C8   H12  108.10  3.000
 4A1  H13  C8   S1   107.34  3.000
 4A1  H12  C8   S1   106.23  3.000
 4A1  H13  C8   C01  111.24  3.000
 4A1  H12  C8   C01  111.69  3.000
 4A1  S1   C8   C01  111.98  3.000
 4A1  O2   C7   O1   125.08  3.000
 4A1  O1   C7   C1   117.83  3.000
 4A1  O2   C7   C1   117.09  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
 4A1  CONST_01  C4   C5   C6   C1      0.00   0.0  0
 4A1  CONST_02  C4   C3   C2   C1      0.00   0.0  0
 4A1  CONST_03  C5   C6   C1   C2      0.00   0.0  0
 4A1  CONST_04  C5   C4   C3   C2      0.00   0.0  0
 4A1  CONST_05  C6   C5   C4   C3      0.00   0.0  0
 4A1  CONST_06  C6   C1   C2   C3      0.00   0.0  0
 4A1  CONST_07  C6   C1   C2   N1    180.00   0.0  0
 4A1  CONST_08  C4   C3   C2   N1    180.00   0.0  0
 4A1  CONST_09  C7   C1   C2   C3    180.00   0.0  0
 4A1  CONST_10  C7   C1   C6   C5    180.00   0.0  0
 4A1  CONST_11  H10  C5   C6   C1    180.00   0.0  0
 4A1  CONST_12  H8   C3   C2   C1    180.00   0.0  0
 4A1  CONST_13  H11  C6   C1   C2    180.00   0.0  0
 4A1  CONST_14  H9   C4   C3   C2    180.00   0.0  0
 4A1  CONST_17  H6   N1   C2   C1      0.00   0.0  0
 4A1  Var_01    C6   C1   C7   O1     -0.75  30.0  2
 4A1  Var_02    O3   S1   N1   C2    171.58  30.0  3
 4A1  Var_03    N1   S1   C8   C01  -178.53  30.0  2
 4A1  Var_04    S1   C8   C01  C02  -178.14  30.0  1
 4A1  Var_05    H3   C02  C01  C8    -59.54  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
 4A1  plan-1  C1   0.020
 4A1  plan-1  N1   0.020
 4A1  plan-1  C2   0.020
 4A1  plan-1  C3   0.020
 4A1  plan-1  C4   0.020
 4A1  plan-1  C5   0.020
 4A1  plan-1  C6   0.020
 4A1  plan-1  H8   0.020
 4A1  plan-1  H9   0.020
 4A1  plan-1  H10  0.020
 4A1  plan-1  H11  0.020
 4A1  plan-1  C7   0.020
 4A1  plan-2  N1   0.020
 4A1  plan-2  S1   0.020
 4A1  plan-2  C2   0.020
 4A1  plan-2  H6   0.020
 4A1  plan-3  C1   0.020
 4A1  plan-3  O1   0.020
 4A1  plan-3  O2   0.020
 4A1  plan-3  C7   0.020

