# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Jun  9 08:58:25 2020
#   Inital geometry file: a 81 line input string
#   Ligand name: 5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(c1cc(cc(c1)C(O)=O)C(O)=O)[S](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
 ZSC  ZSC  '5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxylic acid'  ligand  27  18  .  2022-07-22  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_ZSC
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
 ZSC  CAG   C  CH3    0  -0.544  -2.0045   1.4324  -2.0584
 ZSC  CAH   C  CH3    0  -0.802  -3.3110  -0.5954   0.2678
 ZSC  OAJ   O  O      0  -0.593   2.5227   2.5884   1.9957
 ZSC  OAK   O  O      0  -0.593   0.7157  -2.9416  -2.1607
 ZSC  OAP   O  OS     0  -0.668  -3.8614   1.9683   0.1371
 ZSC  OAQ   O  OS     0  -0.655  -2.1341   1.1938   1.7817
 ZSC  CBH   C  CR16   0  -0.345   2.1638  -0.4368   0.0275
 ZSC  CBI   C  CR16   0  -0.308   0.6121   1.3507   0.3921
 ZSC  CBJ   C  CR16   0  -0.318   0.0066  -0.5135  -1.0056
 ZSC  O2    O  OC    -1  -0.592   3.9700   0.9248   1.6763
 ZSC  O1    O  OC    -1  -0.592   2.7357  -2.8816  -1.2222
 ZSC  CCF   C  CR6    0  -0.090   1.8590   0.7825   0.6260
 ZSC  CCG   C  CR6    0  -0.083   1.2527  -1.0942  -0.7922
 ZSC  CCI   C  CR6    0   0.318  -0.3113   0.7040  -0.4178
 ZSC  NCS   N  N      0  -0.663  -1.5733   1.3301  -0.6657
 ZSC  SCU   S  S      0   1.322  -2.7563   1.0830   0.4733
 ZSC  HAG   H  HCH3   0   0.236  -2.3341   0.4830  -2.4883
 ZSC  HAGA  H  HCH3   0   0.271  -2.8073   2.1581  -2.1515
 ZSC  HAGB  H  HCH3   0   0.271  -1.1592   1.7928  -2.6398
 ZSC  HAH   H  HCH3   0   0.290  -3.7013  -0.7330  -0.7384
 ZSC  HAHA  H  HCH3   0   0.292  -2.4836  -1.2778   0.4494
 ZSC  HAHB  H  HCH3   0   0.311  -4.1019  -0.7754   0.9942
 ZSC  HBH   H  HCR6   0   0.235   3.1352  -0.8785   0.2006
 ZSC  HBI   H  HCR6   0   0.246   0.3637   2.3073   0.8302
 ZSC  HBJ   H  HCR6   0   0.250  -0.7058  -1.0215  -1.6438
 ZSC  CBY   C  C      0   0.401   1.5994  -2.4252  -1.4497
 ZSC  CBX   C  C      0   0.402   2.8747   1.4951   1.5123

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
 ZSC  CAG  NCS   single    1.462  0.020  1.462
 ZSC  CAH  SCU   single    1.780  0.020  1.780
 ZSC  OAJ  CBX   deloc     1.246  0.020  1.246
 ZSC  OAK  CBY   deloc     1.246  0.020  1.246
 ZSC  OAP  SCU   double    1.455  0.020  1.455
 ZSC  OAQ  SCU   double    1.453  0.020  1.453
 ZSC  CBH  CCF   aromatic  1.392  0.020  1.392
 ZSC  CBH  CCG   aromatic  1.391  0.020  1.391
 ZSC  CBI  CCF   aromatic  1.390  0.020  1.390
 ZSC  CBI  CCI   aromatic  1.388  0.020  1.388
 ZSC  CBJ  CCG   aromatic  1.391  0.020  1.391
 ZSC  CBJ  CCI   aromatic  1.389  0.020  1.389
 ZSC  O2   CBX   deloc     1.246  0.020  1.246
 ZSC  O1   CBY   deloc     1.245  0.020  1.245
 ZSC  CBX  CCF   single    1.525  0.020  1.525
 ZSC  CBY  CCG   single    1.525  0.020  1.525
 ZSC  CCI  NCS   single    1.430  0.020  1.430
 ZSC  NCS  SCU   single    1.661  0.020  1.661
 ZSC  CAG  HAG   single    0.970  0.020  1.090
 ZSC  CAG  HAGA  single    0.970  0.020  1.090
 ZSC  CAG  HAGB  single    0.970  0.020  1.090
 ZSC  CAH  HAH   single    0.970  0.020  1.090
 ZSC  CAH  HAHA  single    0.970  0.020  1.090
 ZSC  CAH  HAHB  single    0.970  0.020  1.090
 ZSC  CBH  HBH   single    0.930  0.020  1.080
 ZSC  CBI  HBI   single    0.930  0.020  1.080
 ZSC  CBJ  HBJ   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
 ZSC  HAGB  CAG  HAGA  107.90  3.000
 ZSC  HAGB  CAG  HAG   108.18  3.000
 ZSC  HAGA  CAG  HAG   108.89  3.000
 ZSC  HAGB  CAG  NCS   107.65  3.000
 ZSC  HAGA  CAG  NCS   110.27  3.000
 ZSC  HAG   CAG  NCS   113.76  3.000
 ZSC  HAHB  CAH  HAHA  109.72  3.000
 ZSC  HAHB  CAH  HAH   109.60  3.000
 ZSC  HAHA  CAH  HAH   110.36  3.000
 ZSC  HAHB  CAH  SCU   107.77  3.000
 ZSC  HAHA  CAH  SCU   109.59  3.000
 ZSC  HAH   CAH  SCU   109.75  3.000
 ZSC  HBH   CBH  CCG   119.34  3.000
 ZSC  HBH   CBH  CCF   119.06  3.000
 ZSC  CCG   CBH  CCF   121.60  3.000
 ZSC  HBI   CBI  CCI   119.73  3.000
 ZSC  HBI   CBI  CCF   119.97  3.000
 ZSC  CCI   CBI  CCF   120.29  3.000
 ZSC  HBJ   CBJ  CCI   120.67  3.000
 ZSC  HBJ   CBJ  CCG   118.93  3.000
 ZSC  CCI   CBJ  CCG   120.40  3.000
 ZSC  CBX   CCF  CBI   120.28  3.000
 ZSC  CBX   CCF  CBH   120.89  3.000
 ZSC  CBI   CCF  CBH   118.82  3.000
 ZSC  CBY   CCG  CBJ   120.13  3.000
 ZSC  CBY   CCG  CBH   121.19  3.000
 ZSC  CBJ   CCG  CBH   118.68  3.000
 ZSC  NCS   CCI  CBJ   120.82  3.000
 ZSC  NCS   CCI  CBI   118.95  3.000
 ZSC  CBJ   CCI  CBI   120.21  3.000
 ZSC  SCU   NCS  CCI   116.39  3.000
 ZSC  SCU   NCS  CAG   116.99  3.000
 ZSC  CCI   NCS  CAG   117.13  3.000
 ZSC  NCS   SCU  OAQ   107.53  3.000
 ZSC  NCS   SCU  OAP   106.98  3.000
 ZSC  OAQ   SCU  OAP   119.13  3.000
 ZSC  NCS   SCU  CAH   106.45  3.000
 ZSC  OAQ   SCU  CAH   108.02  3.000
 ZSC  OAP   SCU  CAH   108.08  3.000
 ZSC  CCG   CBY  O1    116.66  3.000
 ZSC  CCG   CBY  OAK   116.52  3.000
 ZSC  O1    CBY  OAK   126.83  3.000
 ZSC  CCF   CBX  O2    116.63  3.000
 ZSC  CCF   CBX  OAJ   116.57  3.000
 ZSC  O2    CBX  OAJ   126.80  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
 ZSC  CONST_01  CCI  CBI  CCF  CBH    0.00   0.0  0
 ZSC  CONST_02  CCI  CBJ  CCG  CBH    0.00   0.0  0
 ZSC  CONST_03  CCG  CBH  CCF  CBI    0.00   0.0  0
 ZSC  CONST_04  CCG  CBJ  CCI  CBI    0.00   0.0  0
 ZSC  CONST_05  CCF  CBH  CCG  CBJ    0.00   0.0  0
 ZSC  CONST_06  CCF  CBI  CCI  CBJ    0.00   0.0  0
 ZSC  CONST_07  CCG  CBH  CCF  CBX  180.00   0.0  0
 ZSC  CONST_08  CCI  CBI  CCF  CBX  180.00   0.0  0
 ZSC  CONST_09  CCF  CBH  CCG  CBY  180.00   0.0  0
 ZSC  CONST_10  CCI  CBJ  CCG  CBY  180.00   0.0  0
 ZSC  CONST_11  NCS  CCI  CBI  CCF  180.00   0.0  0
 ZSC  CONST_12  NCS  CCI  CBJ  CCG  180.00   0.0  0
 ZSC  CONST_13  HBI  CBI  CCF  CBH  180.00   0.0  0
 ZSC  CONST_14  HBJ  CBJ  CCG  CBH  180.00   0.0  0
 ZSC  CONST_15  HBH  CBH  CCF  CBI  180.00   0.0  0
 ZSC  Var_01    CBH  CCF  CBX  OAJ  179.27  30.0  2
 ZSC  Var_02    CBH  CCG  CBY  OAK  179.60  30.0  2
 ZSC  Var_03    CCI  NCS  SCU  CAH  -73.52  30.0  2
 ZSC  Var_04    HAG  CAG  NCS  CCI   73.61  30.0  3
 ZSC  Var_05    HAH  CAH  SCU  OAP   54.93  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
 ZSC  plan-1  CBH  0.020
 ZSC  plan-1  CBI  0.020
 ZSC  plan-1  CBJ  0.020
 ZSC  plan-1  CCF  0.020
 ZSC  plan-1  CCG  0.020
 ZSC  plan-1  CCI  0.020
 ZSC  plan-1  NCS  0.020
 ZSC  plan-1  HBH  0.020
 ZSC  plan-1  HBI  0.020
 ZSC  plan-1  HBJ  0.020
 ZSC  plan-1  CBY  0.020
 ZSC  plan-1  CBX  0.020
 ZSC  plan-2  CAG  0.020
 ZSC  plan-2  CCI  0.020
 ZSC  plan-2  NCS  0.020
 ZSC  plan-2  SCU  0.020
 ZSC  plan-3  OAK  0.020
 ZSC  plan-3  O1   0.020
 ZSC  plan-3  CCG  0.020
 ZSC  plan-3  CBY  0.020
 ZSC  plan-4  OAJ  0.020
 ZSC  plan-4  O2   0.020
 ZSC  plan-4  CCF  0.020
 ZSC  plan-4  CBX  0.020

