# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May 30 17:57:55 2020
#   Inital geometry file: a 83 line input string
#   Ligand name: 3-(phenylsulfonylamino)pyridine-2-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)c1ncccc1N[S](=O)(=O)c2ccccc2
#
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
 U8K  U8K  '3-(phenylsulfonylamino)pyridine-2-carboxylic acid'  ligand  29  19  .  2021-08-24  2021-08-24  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_U8K
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
 U8K  C1   C  CR6   0   0.083   1.6699  -0.0708   0.4161
 U8K  C2   C  CR6   0   0.212   1.1956  -0.7673  -0.7028
 U8K  C3   C  CR16  0  -0.134   1.5120  -2.1186  -0.8073
 U8K  C5   C  CR16  0  -0.075   2.6885  -1.9350   1.2542
 U8K  C7   C  C     0   0.543   1.4149   1.3920   0.5894
 U8K  O9   O  OH1   0  -0.566   1.5595   1.7878   1.8350
 U8K  N10  N  NC1   0  -0.800   0.3975  -0.1763  -1.7047
 U8K  C14  C  CR6   0  -0.209  -1.7711   0.1069  -0.0800
 U8K  O8   O  O     0  -0.439   1.1164   2.1302  -0.3218
 U8K  N6   N  N     0  -0.398   2.3992  -0.6510   1.3610
 U8K  C4   C  CR16  0  -0.309   2.2674  -2.7130   0.1830
 U8K  S11  S  S     0   1.352  -1.2474  -0.4966  -1.6564
 U8K  O13  O  OS    0  -0.640  -1.8246   0.3196  -2.7065
 U8K  O12  O  OS    0  -0.634  -1.4018  -1.9384  -1.6711
 U8K  C19  C  CR16  0  -0.227  -1.7186  -0.7407   1.0200
 U8K  C18  C  CR16  0  -0.239  -2.0363  -0.2338   2.2712
 U8K  C17  C  CR16  0  -0.232  -2.4016   1.0979   2.4113
 U8K  C16  C  CR16  0  -0.241  -2.4552   1.9320   1.3013
 U8K  C15  C  CR16  0  -0.230  -2.1350   1.4421   0.0454
 U8K  H1   H  HCR6  0   0.295   1.1792  -2.6835  -1.6661
 U8K  H2   H  HCR6  0   0.280   3.2826  -2.3682   2.0497
 U8K  H3   H  HOH1  0   0.492   1.4089   2.7437   1.8962
 U8K  H4   H  HNC1  0   0.424   0.5621   0.8220  -1.8139
 U8K  H5   H  HCR6  0   0.288   2.5365  -3.7582   0.1251
 U8K  H6   H  HCR6  0   0.290  -1.4414  -1.7805   0.9125
 U8K  H7   H  HCR6  0   0.276  -1.9974  -0.8839   3.1343
 U8K  H8   H  HCR6  0   0.275  -2.6478   1.4884   3.3896
 U8K  H9   H  HCR6  0   0.276  -2.7448   2.9679   1.4127
 U8K  H10  H  HCR6  0   0.288  -2.1700   2.0948  -0.8161

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
 U8K  C5   C4   aromatic  1.389  0.020  1.389
 U8K  C5   N6   aromatic  1.321  0.020  1.321
 U8K  C4   C3   aromatic  1.380  0.020  1.380
 U8K  N6   C1   aromatic  1.327  0.020  1.327
 U8K  C3   C2   aromatic  1.392  0.020  1.392
 U8K  C1   C2   aromatic  1.401  0.020  1.401
 U8K  C1   C7   single    1.495  0.020  1.495
 U8K  O8   C7   double    1.210  0.020  1.210
 U8K  C2   N10  single    1.411  0.020  1.411
 U8K  C7   O9   single    1.315  0.020  1.315
 U8K  O13  S11  double    1.450  0.020  1.450
 U8K  N10  S11  single    1.676  0.020  1.676
 U8K  S11  O12  double    1.450  0.020  1.450
 U8K  S11  C14  single    1.767  0.020  1.767
 U8K  C19  C14  aromatic  1.390  0.020  1.390
 U8K  C19  C18  aromatic  1.387  0.020  1.387
 U8K  C14  C15  aromatic  1.390  0.020  1.390
 U8K  C18  C17  aromatic  1.388  0.020  1.388
 U8K  C15  C16  aromatic  1.385  0.020  1.385
 U8K  C17  C16  aromatic  1.390  0.020  1.390
 U8K  C3   H1   single    0.930  0.020  1.080
 U8K  C5   H2   single    0.930  0.020  1.080
 U8K  O9   H3   single    0.850  0.020  0.980
 U8K  N10  H4   single    0.890  0.020  1.040
 U8K  C4   H5   single    0.930  0.020  1.080
 U8K  C19  H6   single    0.930  0.020  1.080
 U8K  C18  H7   single    0.930  0.020  1.080
 U8K  C17  H8   single    0.930  0.020  1.080
 U8K  C16  H9   single    0.930  0.020  1.080
 U8K  C15  H10  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
 U8K  N6   C1   C7   116.04  3.000
 U8K  C7   C1   C2   121.43  3.000
 U8K  N6   C1   C2   122.50  3.000
 U8K  N10  C2   C3   118.82  3.000
 U8K  N10  C2   C1   123.41  3.000
 U8K  C3   C2   C1   117.77  3.000
 U8K  H1   C3   C4   120.92  3.000
 U8K  H1   C3   C2   119.82  3.000
 U8K  C4   C3   C2   119.25  3.000
 U8K  H2   C5   C4   120.57  3.000
 U8K  H2   C5   N6   116.72  3.000
 U8K  C4   C5   N6   122.72  3.000
 U8K  O8   C7   O9   123.84  3.000
 U8K  O9   C7   C1   112.68  3.000
 U8K  O8   C7   C1   123.48  3.000
 U8K  H3   O9   C7   109.84  3.000
 U8K  H4   N10  S11  110.44  3.000
 U8K  H4   N10  C2   113.30  3.000
 U8K  S11  N10  C2   117.04  3.000
 U8K  C15  C14  C19  121.64  3.000
 U8K  C15  C14  S11  119.09  3.000
 U8K  C19  C14  S11  119.11  3.000
 U8K  C5   N6   C1   119.21  3.000
 U8K  H5   C4   C5   120.49  3.000
 U8K  H5   C4   C3   120.95  3.000
 U8K  C5   C4   C3   118.56  3.000
 U8K  O12  S11  O13  120.66  3.000
 U8K  O12  S11  C14  108.48  3.000
 U8K  O13  S11  C14  109.63  3.000
 U8K  C14  S11  N10  104.55  3.000
 U8K  O12  S11  N10  107.11  3.000
 U8K  O13  S11  N10  105.20  3.000
 U8K  H6   C19  C18  119.98  3.000
 U8K  H6   C19  C14  121.17  3.000
 U8K  C18  C19  C14  118.85  3.000
 U8K  H7   C18  C17  120.38  3.000
 U8K  H7   C18  C19  119.48  3.000
 U8K  C17  C18  C19  120.13  3.000
 U8K  H8   C17  C16  119.80  3.000
 U8K  H8   C17  C18  119.84  3.000
 U8K  C16  C17  C18  120.36  3.000
 U8K  H9   C16  C15  119.60  3.000
 U8K  H9   C16  C17  120.20  3.000
 U8K  C15  C16  C17  120.19  3.000
 U8K  H10  C15  C16  120.08  3.000
 U8K  H10  C15  C14  121.10  3.000
 U8K  C16  C15  C14  118.82  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
 U8K  CONST_01  C4   C5   N6   C1     0.00   0.0  0
 U8K  CONST_02  C4   C3   C2   C1     0.00   0.0  0
 U8K  CONST_03  C5   C4   C3   C2     0.00   0.0  0
 U8K  CONST_04  C5   N6   C1   C2     0.00   0.0  0
 U8K  CONST_05  N6   C5   C4   C3     0.00   0.0  0
 U8K  CONST_06  N6   C1   C2   C3     0.00   0.0  0
 U8K  CONST_07  C17  C18  C19  C14    0.00   0.0  0
 U8K  CONST_08  C17  C16  C15  C14    0.00   0.0  0
 U8K  CONST_09  C16  C15  C14  C19    0.00   0.0  0
 U8K  CONST_10  C16  C17  C18  C19    0.00   0.0  0
 U8K  CONST_11  C15  C14  C19  C18    0.00   0.0  0
 U8K  CONST_12  C15  C16  C17  C18    0.00   0.0  0
 U8K  CONST_13  C7   C1   C2   C3   180.00   0.0  0
 U8K  CONST_14  C7   C1   N6   C5   180.00   0.0  0
 U8K  CONST_15  C4   C3   C2   N10  180.00   0.0  0
 U8K  CONST_16  N6   C1   C2   N10  180.00   0.0  0
 U8K  CONST_17  C18  C19  C14  S11  180.00   0.0  0
 U8K  CONST_18  C16  C15  C14  S11  180.00   0.0  0
 U8K  CONST_19  H2   C5   N6   C1   180.00   0.0  0
 U8K  CONST_20  H1   C3   C2   C1   180.00   0.0  0
 U8K  CONST_21  H5   C4   C3   C2   180.00   0.0  0
 U8K  CONST_22  H7   C18  C19  C14  180.00   0.0  0
 U8K  CONST_23  H9   C16  C15  C14  180.00   0.0  0
 U8K  CONST_24  H10  C15  C14  C19  180.00   0.0  0
 U8K  CONST_25  H8   C17  C18  C19  180.00   0.0  0
 U8K  CONST_26  H6   C19  C18  C17  180.00   0.0  0
 U8K  CONST_30  H3   O9   C7   C1   180.00   0.0  0
 U8K  Var_01    O8   C7   C1   C2   -19.87  30.0  2
 U8K  Var_02    C14  S11  N10  C2    59.54  30.0  3
 U8K  Var_03    C19  C14  S11  N10  -88.65  30.0  2

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
 U8K  plan-1  C1   0.020
 U8K  plan-1  C2   0.020
 U8K  plan-1  C3   0.020
 U8K  plan-1  C5   0.020
 U8K  plan-1  C7   0.020
 U8K  plan-1  N10  0.020
 U8K  plan-1  N6   0.020
 U8K  plan-1  C4   0.020
 U8K  plan-1  H1   0.020
 U8K  plan-1  H2   0.020
 U8K  plan-1  H5   0.020
 U8K  plan-2  C14  0.020
 U8K  plan-2  S11  0.020
 U8K  plan-2  C19  0.020
 U8K  plan-2  C18  0.020
 U8K  plan-2  C17  0.020
 U8K  plan-2  C16  0.020
 U8K  plan-2  C15  0.020
 U8K  plan-2  H6   0.020
 U8K  plan-2  H7   0.020
 U8K  plan-2  H8   0.020
 U8K  plan-2  H9   0.020
 U8K  plan-2  H10  0.020
 U8K  plan-3  C2   0.020
 U8K  plan-3  N10  0.020
 U8K  plan-3  S11  0.020
 U8K  plan-3  H4   0.020
 U8K  plan-4  C1   0.020
 U8K  plan-4  C7   0.020
 U8K  plan-4  O9   0.020
 U8K  plan-4  O8   0.020
 U8K  plan-4  H3   0.020

