# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  2 22:59:23 2020
#   Inital geometry file: a 72 line input string
#   Ligand name: 5-(pyridin-3-ylsulfonylamino)-1,3-thiazole-4-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)c1ncsc1N[S](=O)(=O)c2cccnc2
#
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
 G1N  G1N  '5-(pyridin-3-ylsulfonylamino)-1,3-thiazole-4-carboxylic acid'  ligand  24  18  .  2021-08-10  2021-08-10  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_G1N
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
 G1N  O24  O  OC    -1  -0.557  -2.4540   0.1865   2.6306
 G1N  C6   C  C      0   0.453  -1.9256  -0.3240   1.6409
 G1N  O25  O  O      0  -0.606  -1.4283  -1.4819   1.5609
 G1N  C4   C  CR5    0   0.067  -1.8439   0.4987   0.3803
 G1N  N3   N  N      0  -0.356  -2.4152   1.7348   0.2665
 G1N  C2   C  CR15   0  -0.235  -2.2150   2.2422  -0.9010
 G1N  S1   S  S2     0   0.242  -1.3136   1.2550  -1.9946
 G1N  C5   C  CR5    0  -0.021  -1.2005   0.0723  -0.7500
 G1N  N9   N  NC1    0  -0.776  -0.6104  -1.1783  -0.8974
 G1N  S10  S  S      0   1.347   0.9905  -1.2346  -1.3327
 G1N  O12  O  OS     0  -0.640   1.3792  -2.6275  -1.2422
 G1N  O11  O  OS     0  -0.638   1.1198  -0.5064  -2.5818
 G1N  C15  C  CR6    0  -0.281   1.8297  -0.3149  -0.0765
 G1N  C16  C  CR16   0  -0.121   2.1812   1.0091  -0.2890
 G1N  C17  C  CR16   0  -0.315   2.7737   1.6921   0.7595
 G1N  C18  C  CR16   0  -0.040   2.9778   1.0224   1.9566
 G1N  N19  N  N      0  -0.396   2.6378  -0.2472   2.1568
 G1N  C20  C  CR16   0  -0.022   2.0701  -0.9049   1.1594
 G1N  H2   H  HCR5   0   0.300  -2.5520   3.2230  -1.2070
 G1N  H3   H  HNC1   0   0.430  -0.8191  -1.6831   0.0023
 G1N  H4   H  HCR6   0   0.301   2.0086   1.4938  -1.2401
 G1N  H5   H  HCR6   0   0.290   3.0727   2.7247   0.6509
 G1N  H6   H  HCR6   0   0.284   3.4398   1.5344   2.7923
 G1N  H7   H  HCR6   0   0.290   1.8036  -1.9388   1.3463

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
 G1N  C17  C18  aromatic  1.387  0.020  1.387
 G1N  C17  C16  aromatic  1.385  0.020  1.385
 G1N  C18  N19  aromatic  1.330  0.020  1.330
 G1N  C16  C15  aromatic  1.386  0.020  1.386
 G1N  N19  C20  aromatic  1.323  0.020  1.323
 G1N  C15  C20  aromatic  1.390  0.020  1.390
 G1N  C15  S10  single    1.769  0.020  1.769
 G1N  O12  S10  double    1.449  0.020  1.449
 G1N  S10  N9   single    1.660  0.020  1.660
 G1N  S10  O11  double    1.452  0.020  1.452
 G1N  N9   C5   single    1.391  0.020  1.391
 G1N  O25  C6   deloc     1.263  0.020  1.263
 G1N  C5   C4   aromatic  1.369  0.020  1.369
 G1N  C5   S1   aromatic  1.721  0.020  1.721
 G1N  C6   C4   single    1.507  0.020  1.507
 G1N  C6   O24  deloc     1.233  0.020  1.233
 G1N  C4   N3   aromatic  1.366  0.020  1.366
 G1N  S1   C2   aromatic  1.727  0.020  1.727
 G1N  N3   C2   aromatic  1.289  0.020  1.289
 G1N  C2   H2   single    0.930  0.020  1.080
 G1N  N9   H3   single    0.890  0.020  1.040
 G1N  C16  H4   single    0.930  0.020  1.080
 G1N  C17  H5   single    0.930  0.020  1.080
 G1N  C18  H6   single    0.930  0.020  1.080
 G1N  C20  H7   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
 G1N  C4   C6   O25  115.23  3.000
 G1N  C4   C6   O24  117.94  3.000
 G1N  O25  C6   O24  126.83  3.000
 G1N  C5   C4   N3   114.18  3.000
 G1N  N3   C4   C6   122.73  3.000
 G1N  C5   C4   C6   123.09  3.000
 G1N  C2   N3   C4   111.51  3.000
 G1N  H2   C2   S1   120.13  3.000
 G1N  H2   C2   N3   124.41  3.000
 G1N  S1   C2   N3   115.44  3.000
 G1N  C5   S1   C2    88.23  3.000
 G1N  N9   C5   S1   124.70  3.000
 G1N  S1   C5   C4   110.63  3.000
 G1N  N9   C5   C4   124.55  3.000
 G1N  H3   N9   S10  113.52  3.000
 G1N  H3   N9   C5   104.86  3.000
 G1N  S10  N9   C5   117.87  3.000
 G1N  C15  S10  O11  107.94  3.000
 G1N  O11  S10  O12  120.80  3.000
 G1N  C15  S10  O12  109.16  3.000
 G1N  O11  S10  N9   107.13  3.000
 G1N  O12  S10  N9   105.96  3.000
 G1N  C15  S10  N9   104.70  3.000
 G1N  C20  C15  C16  119.85  3.000
 G1N  C20  C15  S10  119.52  3.000
 G1N  C16  C15  S10  120.53  3.000
 G1N  H4   C16  C17  120.88  3.000
 G1N  H4   C16  C15  121.50  3.000
 G1N  C17  C16  C15  117.61  3.000
 G1N  H5   C17  C18  120.50  3.000
 G1N  H5   C17  C16  120.91  3.000
 G1N  C18  C17  C16  118.59  3.000
 G1N  H6   C18  N19  116.36  3.000
 G1N  H6   C18  C17  120.03  3.000
 G1N  N19  C18  C17  123.61  3.000
 G1N  C20  N19  C18  118.10  3.000
 G1N  H7   C20  N19  116.73  3.000
 G1N  H7   C20  C15  121.03  3.000
 G1N  N19  C20  C15  122.24  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
 G1N  CONST_01  C2   S1   C5   C4     0.00   0.0  0
 G1N  CONST_02  S1   C2   N3   C4     0.00   0.0  0
 G1N  CONST_03  S1   C5   C4   N3     0.00   0.0  0
 G1N  CONST_04  C5   S1   C2   N3     0.00   0.0  0
 G1N  CONST_05  C5   C4   N3   C2     0.00   0.0  0
 G1N  CONST_06  C18  C17  C16  C15    0.00   0.0  0
 G1N  CONST_07  C18  N19  C20  C15    0.00   0.0  0
 G1N  CONST_08  N19  C18  C17  C16    0.00   0.0  0
 G1N  CONST_09  N19  C20  C15  C16    0.00   0.0  0
 G1N  CONST_10  C20  N19  C18  C17    0.00   0.0  0
 G1N  CONST_11  C20  C15  C16  C17    0.00   0.0  0
 G1N  CONST_12  S1   C5   C4   C6   180.00   0.0  0
 G1N  CONST_13  C2   N3   C4   C6   180.00   0.0  0
 G1N  CONST_14  N9   C5   C4   N3   180.00   0.0  0
 G1N  CONST_15  N9   C5   S1   C2   180.00   0.0  0
 G1N  CONST_16  C17  C16  C15  S10  180.00   0.0  0
 G1N  CONST_17  N19  C20  C15  S10  180.00   0.0  0
 G1N  CONST_18  H2   C2   N3   C4   180.00   0.0  0
 G1N  CONST_19  H5   C17  C16  C15  180.00   0.0  0
 G1N  CONST_20  H6   C18  C17  C16  180.00   0.0  0
 G1N  CONST_21  H7   C20  C15  C16  180.00   0.0  0
 G1N  CONST_22  H4   C16  C17  C18  180.00   0.0  0
 G1N  CONST_25  H3   N9   C5   C4     0.00   0.0  0
 G1N  Var_01    C5   C4   C6   O24  175.43  30.0  2
 G1N  Var_02    C15  S10  N9   C5    57.44  30.0  1
 G1N  Var_03    C16  C15  S10  N9   -98.52  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
 G1N  plan-1  C6   0.020
 G1N  plan-1  C4   0.020
 G1N  plan-1  N3   0.020
 G1N  plan-1  C2   0.020
 G1N  plan-1  S1   0.020
 G1N  plan-1  C5   0.020
 G1N  plan-1  N9   0.020
 G1N  plan-1  H2   0.020
 G1N  plan-2  S10  0.020
 G1N  plan-2  C15  0.020
 G1N  plan-2  C16  0.020
 G1N  plan-2  C17  0.020
 G1N  plan-2  C18  0.020
 G1N  plan-2  N19  0.020
 G1N  plan-2  C20  0.020
 G1N  plan-2  H4   0.020
 G1N  plan-2  H5   0.020
 G1N  plan-2  H6   0.020
 G1N  plan-2  H7   0.020
 G1N  plan-3  C5   0.020
 G1N  plan-3  N9   0.020
 G1N  plan-3  S10  0.020
 G1N  plan-3  H3   0.020
 G1N  plan-4  O24  0.020
 G1N  plan-4  C6   0.020
 G1N  plan-4  O25  0.020
 G1N  plan-4  C4   0.020

