# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  9 14:41:22 2020
#   Inital geometry file: a 70 line input string
#   Ligand name: 5-(2-amino-1,3-thiazol-4-yl)-2-chlorobenzene-1-sulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1scc(n1)c2ccc(Cl)c(c2)[S](N)(=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
 6CC  6CC  5-(2-amino-1,3-thiazol-4-yl)-2-chlorobenzene-1-sulfonamide  ligand  25  17  .  2021-08-05  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_6CC
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
 6CC  C13  C   CR15  0  -0.596  -3.2735   1.3741  -0.1167
 6CC  C5   C   CR6   0  -0.051   1.9054   1.2557   0.0340
 6CC  C6   C   CR6   0  -0.109   1.4391  -0.0549   0.0318
 6CC  S7   S   S     0   1.371   2.5431  -1.4578   0.0805
 6CC  O9   O   OS    0  -0.649   3.4494  -1.2818   1.1986
 6CC  O10  O   OS    0  -0.646   1.7107  -2.6447   0.0051
 6CC  N8   N   NC2   0  -0.878   3.4444  -1.4359  -1.2836
 6CC  C2   C   CR16  0  -0.309   0.0748  -0.3034   0.0169
 6CC  C4   C   CR16  0  -0.172   1.0020   2.3063   0.0080
 6CC  C3   C   CR16  0  -0.332  -0.3563   2.0498  -0.0062
 6CC  C1   C   CR6   0   0.090  -0.8436   0.7437  -0.0007
 6CC  C12  C   CR5   0   0.387  -2.2809   0.4532  -0.0071
 6CC  N16  N   N     0  -0.464  -2.6926  -0.8501   0.1070
 6CC  C15  C   CR5   0   0.274  -3.9854  -0.9396   0.0943
 6CC  N17  N   NH2   0  -0.820  -4.6780  -2.0870   0.2508
 6CC  S14  S   S2    0   0.188  -4.8083   0.5913  -0.0674
 6CC  H1   H   HCR5  0   0.302  -3.2063   2.4444  -0.2250
 6CC  H2   H   HNC2  0   0.414   4.1423  -0.7037  -1.3345
 6CC  H3   H   HNC2  0   0.424   2.9110  -1.5216  -2.1411
 6CC  H4   H   HCR6  0   0.286  -0.2878  -1.3212   0.0201
 6CC  H5   H   HCR6  0   0.297   1.3609   3.3264   0.0038
 6CC  H6   H   HCR6  0   0.273  -1.0365   2.8910  -0.0170
 6CC  H7   H   HNH2  0   0.405  -4.1636  -2.9430   0.1160
 6CC  H8   H   HNH2  0   0.408  -5.6382  -2.1237  -0.0473
 6CC  CL1  CL  CL    0  -0.095   3.5907   1.6239   0.0479

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
 6CC  S14  C15  aromatic  1.746  0.020  1.746
 6CC  S14  C13  aromatic  1.724  0.020  1.724
 6CC  N17  C15  single    1.349  0.020  1.349
 6CC  C15  N16  aromatic  1.296  0.020  1.296
 6CC  C13  C12  aromatic  1.359  0.020  1.359
 6CC  N16  C12  aromatic  1.371  0.020  1.371
 6CC  C12  C1   single    1.466  0.020  1.466
 6CC  C1   C2   aromatic  1.393  0.020  1.393
 6CC  C1   C3   aromatic  1.394  0.020  1.394
 6CC  C2   C6   aromatic  1.387  0.020  1.387
 6CC  C3   C4   aromatic  1.382  0.020  1.382
 6CC  O10  S7   double    1.452  0.020  1.452
 6CC  N8   S7   single    1.635  0.020  1.635
 6CC  C6   S7   single    1.786  0.020  1.786
 6CC  C6   C5   aromatic  1.391  0.020  1.391
 6CC  C4   C5   aromatic  1.386  0.020  1.386
 6CC  S7   O9   double    1.450  0.020  1.450
 6CC  C5   CL1  single    1.725  0.020  1.725
 6CC  C13  H1   single    0.930  0.020  1.080
 6CC  N8   H2   single    0.890  0.020  1.040
 6CC  N8   H3   single    0.890  0.020  1.040
 6CC  C2   H4   single    0.930  0.020  1.080
 6CC  C4   H5   single    0.930  0.020  1.080
 6CC  C3   H6   single    0.930  0.020  1.080
 6CC  N17  H7   single    0.890  0.020  1.040
 6CC  N17  H8   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
 6CC  H1   C13  S14  120.63  3.000
 6CC  H1   C13  C12  129.47  3.000
 6CC  S14  C13  C12  109.90  3.000
 6CC  C4   C5   C6   119.71  3.000
 6CC  C4   C5   CL1  118.37  3.000
 6CC  C6   C5   CL1  121.91  3.000
 6CC  C2   C6   S7   117.88  3.000
 6CC  S7   C6   C5   122.20  3.000
 6CC  C2   C6   C5   119.91  3.000
 6CC  N8   S7   O10  106.49  3.000
 6CC  N8   S7   O9   107.28  3.000
 6CC  O10  S7   O9   119.85  3.000
 6CC  O9   S7   C6   108.18  3.000
 6CC  N8   S7   C6   107.91  3.000
 6CC  O10  S7   C6   106.64  3.000
 6CC  H3   N8   H2   112.41  3.000
 6CC  H3   N8   S7   114.49  3.000
 6CC  H2   N8   S7   115.57  3.000
 6CC  H4   C2   C1   119.14  3.000
 6CC  H4   C2   C6   119.93  3.000
 6CC  C1   C2   C6   120.93  3.000
 6CC  H5   C4   C3   120.07  3.000
 6CC  H5   C4   C5   119.93  3.000
 6CC  C3   C4   C5   120.00  3.000
 6CC  H6   C3   C1   120.58  3.000
 6CC  H6   C3   C4   118.27  3.000
 6CC  C1   C3   C4   121.15  3.000
 6CC  C12  C1   C3   121.89  3.000
 6CC  C3   C1   C2   118.29  3.000
 6CC  C12  C1   C2   119.82  3.000
 6CC  N16  C12  C1   118.83  3.000
 6CC  C1   C12  C13  125.61  3.000
 6CC  N16  C12  C13  115.57  3.000
 6CC  C15  N16  C12  111.36  3.000
 6CC  S14  C15  N17  120.97  3.000
 6CC  N17  C15  N16  124.72  3.000
 6CC  S14  C15  N16  114.24  3.000
 6CC  H8   N17  H7   114.61  3.000
 6CC  H8   N17  C15  119.11  3.000
 6CC  H7   N17  C15  116.41  3.000
 6CC  C15  S14  C13   88.92  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
 6CC  CONST_01  N16  C15  S14  C13     0.00   0.0  0
 6CC  CONST_02  C15  N16  C12  C13     0.00   0.0  0
 6CC  CONST_03  C2   C1   C12  C13   180.00   0.0  0
 6CC  CONST_04  C3   C1   C12  C13     0.00   0.0  0
 6CC  CONST_05  C1   C2   C6   C5      0.00   0.0  0
 6CC  CONST_06  C1   C3   C4   C5      0.00   0.0  0
 6CC  CONST_07  C12  C1   C2   C6    180.00   0.0  0
 6CC  CONST_08  C3   C1   C2   C6      0.00   0.0  0
 6CC  CONST_09  C3   C4   C5   C6      0.00   0.0  0
 6CC  CONST_10  N16  C12  C1   C2      0.00   0.0  0
 6CC  CONST_11  C4   C3   C1   C2      0.00   0.0  0
 6CC  CONST_12  C4   C5   C6   C2      0.00   0.0  0
 6CC  CONST_13  C12  C1   C3   C4    180.00   0.0  0
 6CC  CONST_14  N16  C12  C1   C3    180.00   0.0  0
 6CC  CONST_15  S14  C13  C12  C1    180.00   0.0  0
 6CC  CONST_16  C15  N16  C12  C1    180.00   0.0  0
 6CC  CONST_17  C15  S14  C13  C12     0.00   0.0  0
 6CC  CONST_18  S14  C15  N16  C12     0.00   0.0  0
 6CC  CONST_19  S14  C13  C12  N16     0.00   0.0  0
 6CC  CONST_20  N17  C15  S14  C13   180.00   0.0  0
 6CC  CONST_21  C2   C6   C5   CL1   180.00   0.0  0
 6CC  CONST_22  C3   C4   C5   CL1   180.00   0.0  0
 6CC  CONST_23  C1   C2   C6   S7    180.00   0.0  0
 6CC  CONST_24  C4   C5   C6   S7    180.00   0.0  0
 6CC  CONST_25  N17  C15  N16  C12   180.00   0.0  0
 6CC  CONST_26  H4   C2   C6   C5    180.00   0.0  0
 6CC  CONST_27  H6   C3   C4   C5    180.00   0.0  0
 6CC  CONST_28  H5   C4   C5   C6    180.00   0.0  0
 6CC  CONST_29  H1   C13  C12  C1      0.00   0.0  0
 6CC  Var_01    O10  S7   C6   C5   -177.52  30.0  2
 6CC  Var_02    H2   N8   S7   C6     71.24  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
 6CC  plan-1  C13  0.020
 6CC  plan-1  C1   0.020
 6CC  plan-1  C12  0.020
 6CC  plan-1  N16  0.020
 6CC  plan-1  C15  0.020
 6CC  plan-1  N17  0.020
 6CC  plan-1  S14  0.020
 6CC  plan-1  H1   0.020
 6CC  plan-2  C5   0.020
 6CC  plan-2  C6   0.020
 6CC  plan-2  S7   0.020
 6CC  plan-2  C2   0.020
 6CC  plan-2  C4   0.020
 6CC  plan-2  C3   0.020
 6CC  plan-2  C1   0.020
 6CC  plan-2  C12  0.020
 6CC  plan-2  H4   0.020
 6CC  plan-2  H5   0.020
 6CC  plan-2  H6   0.020
 6CC  plan-2  CL1  0.020
 6CC  plan-3  C15  0.020
 6CC  plan-3  N17  0.020
 6CC  plan-3  H7   0.020
 6CC  plan-3  H8   0.020

