# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu May  7 00:51:24 2020
#   Inital geometry file: a 75 line input string
#   Ligand name: 5-[(methylsulfonyl)amino]benzene-1,3-dicarboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[S](=O)(=O)Nc1cc(cc(c1)C(O)=O)C(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
 USC  USC  '5-[(methylsulfonyl)amino]benzene-1,3-dicarboxylic acid'  ligand  24  17  .  2021-08-24  2021-08-24  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_USC
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
 USC  CAG   C  CH3    0  -0.796  -2.8355  -1.3497   1.3290
 USC  OAI   O  O      0  -0.593   1.9275  -3.4759  -0.1677
 USC  OAJ   O  O      0  -0.593   1.2223   3.6391  -0.0844
 USC  OAO   O  OS     0  -0.670  -4.3180  -0.2569  -0.5550
 USC  OAP   O  OS     0  -0.657  -2.8137   1.2182   0.8144
 USC  CBG   C  CR16   0  -0.337   0.2819  -1.2526  -0.4767
 USC  CBH   C  CR16   0  -0.308   0.0413   1.1452  -0.4533
 USC  CBI   C  CR16   0  -0.345   2.1631   0.1383   0.0241
 USC  O2    O  OC    -1  -0.591   3.6939  -2.1942   0.2831
 USC  O1    O  OC    -1  -0.592   3.2005   2.7149   0.3573
 USC  NBU   N  NC1    0  -0.821  -1.8745  -0.2436  -1.0045
 USC  CBX   C  C      0   0.402   2.4953  -2.3795   0.0004
 USC  CBY   C  C      0   0.401   1.9896   2.6692   0.0690
 USC  CCF   C  CR6    0   0.307  -0.5063  -0.1187  -0.6288
 USC  CCG   C  CR6    0  -0.082   1.6300  -1.1337  -0.1563
 USC  CCH   C  CR6    0  -0.086   1.3835   1.2824  -0.1172
 USC  SCT   S  S      0   1.316  -3.0591  -0.0459   0.1414
 USC  HAG   H  HCH3   0   0.293  -2.9538  -2.3113   0.8353
 USC  HAGA  H  HCH3   0   0.292  -1.8447  -1.2710   1.7712
 USC  HAGB  H  HCH3   0   0.308  -3.5938  -1.2310   2.1012
 USC  HBG   H  HCR6   0   0.252  -0.1502  -2.2363  -0.6169
 USC  HBH   H  HCR6   0   0.249  -0.5705   2.0249  -0.5950
 USC  HBI   H  HCR6   0   0.236   3.2100   0.2414   0.2733
 USC  HNBU  H  HNC1   0   0.416  -2.0735  -1.0351  -1.6078

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
 USC  CAG  SCT   single    1.778  0.020  1.778
 USC  OAI  CBX   deloc     1.246  0.020  1.246
 USC  OAJ  CBY   deloc     1.246  0.020  1.246
 USC  OAO  SCT   double    1.454  0.020  1.454
 USC  OAP  SCT   double    1.453  0.020  1.453
 USC  CBG  CCF   aromatic  1.389  0.020  1.389
 USC  CBG  CCG   aromatic  1.391  0.020  1.391
 USC  CBH  CCF   aromatic  1.389  0.020  1.389
 USC  CBH  CCH   aromatic  1.390  0.020  1.390
 USC  CBI  CCG   aromatic  1.391  0.020  1.391
 USC  CBI  CCH   aromatic  1.392  0.020  1.392
 USC  O2   CBX   deloc     1.245  0.020  1.245
 USC  O1   CBY   deloc     1.246  0.020  1.246
 USC  NBU  CCF   single    1.424  0.020  1.424
 USC  NBU  SCT   single    1.660  0.020  1.660
 USC  CBX  CCG   single    1.525  0.020  1.525
 USC  CBY  CCH   single    1.525  0.020  1.525
 USC  CAG  HAG   single    0.970  0.020  1.090
 USC  CAG  HAGA  single    0.970  0.020  1.090
 USC  CAG  HAGB  single    0.970  0.020  1.090
 USC  CBG  HBG   single    0.930  0.020  1.080
 USC  CBH  HBH   single    0.930  0.020  1.080
 USC  CBI  HBI   single    0.930  0.020  1.080
 USC  NBU  HNBU  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
 USC  HAGB  CAG  HAGA  109.77  3.000
 USC  HAGB  CAG  HAG   110.04  3.000
 USC  HAGA  CAG  HAG   110.34  3.000
 USC  HAGB  CAG  SCT   107.83  3.000
 USC  HAGA  CAG  SCT   109.45  3.000
 USC  HAG   CAG  SCT   109.37  3.000
 USC  HBG   CBG  CCG   119.61  3.000
 USC  HBG   CBG  CCF   120.04  3.000
 USC  CCG   CBG  CCF   120.36  3.000
 USC  HBH   CBH  CCH   119.86  3.000
 USC  HBH   CBH  CCF   120.06  3.000
 USC  CCH   CBH  CCF   120.07  3.000
 USC  HBI   CBI  CCH   119.17  3.000
 USC  HBI   CBI  CCG   119.23  3.000
 USC  CCH   CBI  CCG   121.60  3.000
 USC  HNBU  NBU  SCT   111.30  3.000
 USC  HNBU  NBU  CCF   114.43  3.000
 USC  SCT   NBU  CCF   119.54  3.000
 USC  CCG   CBX  O2    116.61  3.000
 USC  CCG   CBX  OAI   116.51  3.000
 USC  O2    CBX  OAI   126.88  3.000
 USC  CCH   CBY  O1    116.62  3.000
 USC  CCH   CBY  OAJ   116.62  3.000
 USC  O1    CBY  OAJ   126.76  3.000
 USC  NBU   CCF  CBH   119.47  3.000
 USC  NBU   CCF  CBG   120.15  3.000
 USC  CBH   CCF  CBG   120.35  3.000
 USC  CBX   CCG  CBI   121.09  3.000
 USC  CBX   CCG  CBG   120.25  3.000
 USC  CBI   CCG  CBG   118.66  3.000
 USC  CBY   CCH  CBI   120.84  3.000
 USC  CBY   CCH  CBH   120.19  3.000
 USC  CBI   CCH  CBH   118.96  3.000
 USC  NBU   SCT  OAP   107.63  3.000
 USC  NBU   SCT  OAO   105.66  3.000
 USC  OAP   SCT  OAO   119.62  3.000
 USC  NBU   SCT  CAG   106.50  3.000
 USC  OAP   SCT  CAG   107.90  3.000
 USC  OAO   SCT  CAG   108.81  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
 USC  CONST_01  CCH  CBH  CCF  CBG    0.00   0.0  0
 USC  CONST_02  CCH  CBI  CCG  CBG    0.00   0.0  0
 USC  CONST_03  CCG  CBG  CCF  CBH    0.00   0.0  0
 USC  CONST_04  CCG  CBI  CCH  CBH    0.00   0.0  0
 USC  CONST_05  CCF  CBG  CCG  CBI    0.00   0.0  0
 USC  CONST_06  CCF  CBH  CCH  CBI    0.00   0.0  0
 USC  CONST_07  CCG  CBG  CCF  NBU  180.00   0.0  0
 USC  CONST_08  CCH  CBH  CCF  NBU  180.00   0.0  0
 USC  CONST_09  CCF  CBG  CCG  CBX  180.00   0.0  0
 USC  CONST_10  CCH  CBI  CCG  CBX  180.00   0.0  0
 USC  CONST_11  CCF  CBH  CCH  CBY  180.00   0.0  0
 USC  CONST_12  CCG  CBI  CCH  CBY  180.00   0.0  0
 USC  CONST_13  HBH  CBH  CCF  CBG  180.00   0.0  0
 USC  CONST_14  HBI  CBI  CCG  CBG  180.00   0.0  0
 USC  CONST_15  HBG  CBG  CCF  CBH  180.00   0.0  0
 USC  Var_01    CBG  CCG  CBX  OAI   -0.27  30.0  2
 USC  Var_02    CBH  CCH  CBY  OAJ    0.58  30.0  2
 USC  Var_03    CCF  NBU  SCT  CAG  -63.46  30.0  2
 USC  Var_04    HAG  CAG  SCT  OAO   52.24  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
 USC  plan-1  CBG   0.020
 USC  plan-1  CBH   0.020
 USC  plan-1  CBI   0.020
 USC  plan-1  NBU   0.020
 USC  plan-1  CBX   0.020
 USC  plan-1  CBY   0.020
 USC  plan-1  CCF   0.020
 USC  plan-1  CCG   0.020
 USC  plan-1  CCH   0.020
 USC  plan-1  HBG   0.020
 USC  plan-1  HBH   0.020
 USC  plan-1  HBI   0.020
 USC  plan-2  NBU   0.020
 USC  plan-2  CCF   0.020
 USC  plan-2  SCT   0.020
 USC  plan-2  HNBU  0.020
 USC  plan-3  OAI   0.020
 USC  plan-3  O2    0.020
 USC  plan-3  CBX   0.020
 USC  plan-3  CCG   0.020
 USC  plan-4  OAJ   0.020
 USC  plan-4  O1    0.020
 USC  plan-4  CBY   0.020
 USC  plan-4  CCH   0.020

