# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  2 23:37:43 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  25  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  OH1   0  -0.578  -3.4872   0.0614   2.0753
 G1N  C6   C  C     0   0.546  -2.5662  -0.4495   1.2839
 G1N  O25  O  O     0  -0.459  -2.0460  -1.5330   1.4605
 G1N  C4   C  CR5   0   0.118  -2.2212   0.4247   0.1607
 G1N  N3   N  N     0  -0.345  -2.8488   1.6195  -0.0475
 G1N  C2   C  CR15  0  -0.223  -2.3815   2.2151  -1.0840
 G1N  S1   S  S2    0   0.276  -1.1335   1.3674  -1.9301
 G1N  C5   C  CR5   0   0.063  -1.2489   0.1093  -0.7605
 G1N  N9   N  NC1   0  -0.799  -0.5172  -1.0533  -0.8175
 G1N  S10  S  S     0   1.361   1.0810  -1.0886  -1.2957
 G1N  O12  O  OS    0  -0.617   1.4519  -2.4848  -1.2707
 G1N  O11  O  OS    0  -0.620   1.1532  -0.2988  -2.5083
 G1N  C15  C  CR6   0  -0.282   1.9580  -0.2326  -0.0271
 G1N  C16  C  CR16  0  -0.119   2.2788   1.1089  -0.1760
 G1N  C17  C  CR16  0  -0.312   2.9400   1.7274   0.8707
 G1N  C18  C  CR16  0  -0.035   3.2441   0.9804   1.9992
 G1N  N19  N  N     0  -0.392   2.9380  -0.3061   2.1345
 G1N  C20  C  CR16  0  -0.021   2.3055  -0.9053   1.1397
 G1N  H1   H  HOH1  0   0.493  -3.6807  -0.5560   2.7971
 G1N  H2   H  HCR5  0   0.313  -2.7060   3.1858  -1.4315
 G1N  H3   H  HNC1  0   0.446  -0.7757  -1.7375  -0.1057
 G1N  H4   H  HCR6  0   0.305   2.0372   1.6567  -1.0764
 G1N  H5   H  HCR6  0   0.295   3.2207   2.7689   0.8106
 G1N  H6   H  HCR6  0   0.289   3.7626   1.4417   2.8310
 G1N  H7   H  HCR6  0   0.297   2.0715  -1.9555   1.2727

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  1.384  0.020  1.384
 G1N  C18  N19  aromatic  1.329  0.020  1.329
 G1N  C16  C15  aromatic  1.387  0.020  1.387
 G1N  N19  C20  aromatic  1.322  0.020  1.322
 G1N  C15  C20  aromatic  1.391  0.020  1.391
 G1N  C15  S10  single    1.764  0.020  1.764
 G1N  O12  S10  double    1.445  0.020  1.445
 G1N  S10  N9   single    1.669  0.020  1.669
 G1N  S10  O11  double    1.449  0.020  1.449
 G1N  N9   C5   single    1.375  0.020  1.375
 G1N  O25  C6   double    1.215  0.020  1.215
 G1N  C5   C4   aromatic  1.376  0.020  1.376
 G1N  C5   S1   aromatic  1.722  0.020  1.722
 G1N  C6   C4   single    1.465  0.020  1.465
 G1N  C6   O24  single    1.317  0.020  1.317
 G1N  C4   N3   aromatic  1.366  0.020  1.366
 G1N  S1   C2   aromatic  1.730  0.020  1.730
 G1N  N3   C2   aromatic  1.284  0.020  1.284
 G1N  O24  H1   single    0.850  0.020  0.980
 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  H1   O24  C6   109.87  3.000
 G1N  C4   C6   O25  122.89  3.000
 G1N  C4   C6   O24  113.20  3.000
 G1N  O25  C6   O24  123.92  3.000
 G1N  C5   C4   N3   115.04  3.000
 G1N  N3   C4   C6   122.07  3.000
 G1N  C5   C4   C6   122.89  3.000
 G1N  C2   N3   C4   111.21  3.000
 G1N  H2   C2   S1   119.97  3.000
 G1N  H2   C2   N3   124.54  3.000
 G1N  S1   C2   N3   115.48  3.000
 G1N  C5   S1   C2    88.71  3.000
 G1N  N9   C5   S1   123.64  3.000
 G1N  S1   C5   C4   109.55  3.000
 G1N  N9   C5   C4   126.70  3.000
 G1N  H3   N9   S10  115.36  3.000
 G1N  H3   N9   C5   113.77  3.000
 G1N  S10  N9   C5   122.66  3.000
 G1N  C15  S10  O11  108.21  3.000
 G1N  O11  S10  O12  121.90  3.000
 G1N  C15  S10  O12  109.20  3.000
 G1N  O11  S10  N9   106.02  3.000
 G1N  O12  S10  N9   105.15  3.000
 G1N  C15  S10  N9   105.06  3.000
 G1N  C20  C15  C16  119.99  3.000
 G1N  C20  C15  S10  119.53  3.000
 G1N  C16  C15  S10  120.47  3.000
 G1N  H4   C16  C17  120.68  3.000
 G1N  H4   C16  C15  121.84  3.000
 G1N  C17  C16  C15  117.48  3.000
 G1N  H5   C17  C18  120.50  3.000
 G1N  H5   C17  C16  120.86  3.000
 G1N  C18  C17  C16  118.65  3.000
 G1N  H6   C18  N19  116.37  3.000
 G1N  H6   C18  C17  120.02  3.000
 G1N  N19  C18  C17  123.61  3.000
 G1N  C20  N19  C18  118.17  3.000
 G1N  H7   C20  N19  116.74  3.000
 G1N  H7   C20  C15  121.16  3.000
 G1N  N19  C20  C15  122.10  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  CONST_26  H1   O24  C6   C4   180.00   0.0  0
 G1N  Var_01    C5   C4   C6   O24  177.58  30.0  2
 G1N  Var_02    C15  S10  N9   C5    67.15  30.0  2
 G1N  Var_03    C16  C15  S10  N9   -96.90  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
 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
 G1N  plan-4  H1   0.020

