# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May 31 10:31:04 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  26  17  .  2021-08-24  2022-11-18
;
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  -0.795  -2.8693  -1.3312   1.3533
 USC  OAI   O  O     0  -0.430   2.0451  -3.4699  -0.1967
 USC  OAJ   O  O     0  -0.430   1.1922   3.6279  -0.0954
 USC  OAO   O  OS    0  -0.657  -4.3145  -0.2562  -0.5706
 USC  OAP   O  OS    0  -0.650  -2.7772   1.2223   0.7627
 USC  CBG   C  CR16  0  -0.288   0.3069  -1.2820  -0.4897
 USC  CBH   C  CR16  0  -0.257   0.0180   1.1024  -0.4581
 USC  CBI   C  CR16  0  -0.288   2.1762   0.1435   0.0303
 USC  O2    O  OH1   0  -0.590   3.7316  -2.0968   0.3014
 USC  O1    O  OH1   0  -0.590   3.1461   2.6766   0.4069
 USC  NBU   N  NC1   0  -0.825  -1.8670  -0.3204  -1.0013
 USC  CBX   C  C     0   0.553   2.4776  -2.3565  -0.0278
 USC  CBY   C  C     0   0.551   1.8700   2.6422   0.0615
 USC  CCF   C  CR6   0   0.327  -0.5092  -0.1695  -0.6364
 USC  CCG   C  CR6   0  -0.061   1.6505  -1.1279  -0.1666
 USC  CCH   C  CR6   0  -0.065   1.3556   1.2574  -0.1150
 USC  SCT   S  S     0   1.317  -3.0613  -0.0550   0.1333
 USC  HAG   H  HCH3  0   0.299  -3.0059  -2.3018   0.8824
 USC  HAGA  H  HCH3  0   0.294  -1.8800  -1.2605   1.8005
 USC  HAGB  H  HCH3  0   0.314  -3.6294  -1.1764   2.1174
 USC  HBG   H  HCR6  0   0.290  -0.1043  -2.2733  -0.6349
 USC  HBH   H  HCR6  0   0.286  -0.6089   1.9703  -0.6043
 USC  HBI   H  HCR6  0   0.284   3.2182   0.2664   0.2863
 USC  HNBR  H  HOH1  0   0.493   4.2331  -2.9215   0.3896
 USC  HNBT  H  HOH1  0   0.493   3.4384   3.5943   0.5125
 USC  HNBU  H  HNC1  0   0.426  -2.0632  -1.1395  -1.5677

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    1.776  0.020  1.776
 USC  OAI  CBX   double    1.206  0.020  1.206
 USC  OAJ  CBY   double    1.206  0.020  1.206
 USC  OAO  SCT   double    1.451  0.020  1.451
 USC  OAP  SCT   double    1.452  0.020  1.452
 USC  CBG  CCF   aromatic  1.388  0.020  1.388
 USC  CBG  CCG   aromatic  1.391  0.020  1.391
 USC  CBH  CCF   aromatic  1.388  0.020  1.388
 USC  CBH  CCH   aromatic  1.390  0.020  1.390
 USC  CBI  CCG   aromatic  1.390  0.020  1.390
 USC  CBI  CCH   aromatic  1.391  0.020  1.391
 USC  O2   CBX   single    1.322  0.020  1.322
 USC  O1   CBY   single    1.322  0.020  1.322
 USC  NBU  CCF   single    1.414  0.020  1.414
 USC  NBU  SCT   single    1.669  0.020  1.669
 USC  CBX  CCG   single    1.488  0.020  1.488
 USC  CBY  CCH   single    1.488  0.020  1.488
 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  O2   HNBR  single    0.850  0.020  0.980
 USC  O1   HNBT  single    0.850  0.020  0.980
 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  109.70  3.000
 USC  HAGB  CAG  HAG   110.07  3.000
 USC  HAGA  CAG  HAG   110.50  3.000
 USC  HAGB  CAG  SCT   107.72  3.000
 USC  HAGA  CAG  SCT   109.51  3.000
 USC  HAG   CAG  SCT   109.29  3.000
 USC  HBG   CBG  CCG   119.96  3.000
 USC  HBG   CBG  CCF   119.77  3.000
 USC  CCG   CBG  CCF   120.26  3.000
 USC  HBH   CBH  CCH   120.15  3.000
 USC  HBH   CBH  CCF   119.88  3.000
 USC  CCH   CBH  CCF   119.96  3.000
 USC  HBI   CBI  CCH   120.18  3.000
 USC  HBI   CBI  CCG   120.18  3.000
 USC  CCH   CBI  CCG   119.64  3.000
 USC  HNBR  O2   CBX   110.25  3.000
 USC  HNBT  O1   CBY   110.13  3.000
 USC  HNBU  NBU  SCT   111.68  3.000
 USC  HNBU  NBU  CCF   114.56  3.000
 USC  SCT   NBU  CCF   119.66  3.000
 USC  CCG   CBX  O2    112.85  3.000
 USC  CCG   CBX  OAI   123.36  3.000
 USC  O2    CBX  OAI   123.79  3.000
 USC  CCH   CBY  O1    112.87  3.000
 USC  CCH   CBY  OAJ   123.43  3.000
 USC  O1    CBY  OAJ   123.70  3.000
 USC  NBU   CCF  CBH   119.70  3.000
 USC  NBU   CCF  CBG   120.43  3.000
 USC  CBH   CCF  CBG   119.85  3.000
 USC  CBX   CCG  CBI   122.14  3.000
 USC  CBX   CCG  CBG   117.87  3.000
 USC  CBI   CCG  CBG   119.99  3.000
 USC  CBY   CCH  CBI   121.94  3.000
 USC  CBY   CCH  CBH   117.77  3.000
 USC  CBI   CCH  CBH   120.29  3.000
 USC  NBU   SCT  OAP   107.14  3.000
 USC  NBU   SCT  OAO   105.44  3.000
 USC  OAP   SCT  OAO   120.07  3.000
 USC  NBU   SCT  CAG   105.99  3.000
 USC  OAP   SCT  CAG   108.25  3.000
 USC  OAO   SCT  CAG   109.08  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  CONST_19  HNBR  O2   CBX  CCG  180.00   0.0  0
 USC  CONST_20  HNBT  O1   CBY  CCH  180.00   0.0  0
 USC  Var_01    CBG   CCG  CBX  OAI    0.91  30.0  2
 USC  Var_02    CBH   CCH  CBY  OAJ   -1.04  30.0  2
 USC  Var_03    CCF   NBU  SCT  CAG  -65.93  30.0  2
 USC  Var_04    HAG   CAG  SCT  OAO   51.92  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-3  HNBR  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
 USC  plan-4  HNBT  0.020

