# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  8 06:49:18 2020
#   Inital geometry file: a 85 line input string
#   Ligand name: 4-amino-2-[(4-sulfamoylphenyl)amino]-1,3-thiazole-5-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(=O)c1sc(Nc2ccc(cc2)[S](N)(=O)=O)nc1N
#
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
 27Z  27Z  4-amino-2-[(4-sulfamoylphenyl)amino]-1,3-thiazole-5-carboxamide  ligand  31  20  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_27Z
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
 27Z  C1    C  C     0   0.518   5.5285   0.3835   0.0210
 27Z  N1    N  N     0  -0.477   1.8352   0.7229   0.0959
 27Z  O1    O  OS    0  -0.660  -5.8235  -0.8892  -0.8094
 27Z  S1    S  S2    0   0.173   3.3034  -1.3668  -0.2275
 27Z  N2    N  NH2   0  -0.833   3.3386   2.4789   0.2827
 27Z  O2    O  OS    0  -0.659  -5.2490   1.5473  -0.5170
 27Z  S2    S  S     0   1.363  -5.1069   0.1608  -0.1042
 27Z  N3    N  NH1   0  -0.763   0.6432  -1.2940  -0.1722
 27Z  N4    N  NC2   0  -0.879  -5.6177   0.0910   1.4580
 27Z  C12   C  CR5   0  -0.479   4.0958   0.1790  -0.0106
 27Z  C13   C  CR5   0   0.590   3.1270   1.1596   0.1374
 27Z  C14   C  CR5   0   0.354   1.7755  -0.5594  -0.0839
 27Z  C15   C  CR6   0   0.384  -0.6799  -0.8791  -0.1461
 27Z  C16   C  CR16  0  -0.340  -1.6497  -1.8813  -0.2768
 27Z  C17   C  CR16  0  -0.221  -2.9921  -1.5695  -0.2727
 27Z  C18   C  CR6   0  -0.230  -3.3873  -0.2432  -0.1350
 27Z  C19   C  CR16  0  -0.219  -2.4370   0.7588  -0.0066
 27Z  C20   C  CR16  0  -0.299  -1.0873   0.4502  -0.0085
 27Z  O21   O  O     0  -0.519   6.0044   1.5127   0.1772
 27Z  N22   N  NH2   0  -0.835   6.3209  -0.6979  -0.1236
 27Z  HN2   H  HNH2  0   0.395   2.5776   3.0443   0.6182
 27Z  HN2A  H  HNH2  0   0.403   4.2753   2.7849   0.4862
 27Z  HN3   H  HNH1  0   0.432   0.7707  -2.2887  -0.2857
 27Z  HN4   H  HNC2  0   0.415  -5.5659  -0.8380   1.8606
 27Z  HN4A  H  HNC2  0   0.416  -5.1789   0.7764   2.0634
 27Z  H16   H  HCR6  0   0.287  -1.3469  -2.9149  -0.3926
 27Z  H17   H  HCR6  0   0.287  -3.7186  -2.3628  -0.3835
 27Z  H19   H  HCR6  0   0.285  -2.7320   1.7948   0.0922
 27Z  H20   H  HCR6  0   0.305  -0.3622   1.2408   0.0877
 27Z  HN22  H  HNH2  0   0.404   5.9782  -1.6346  -0.2471
 27Z  HN2B  H  HNH2  0   0.403   7.3202  -0.5807  -0.1146

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
 27Z  C1   C12   single    1.448  0.020  1.448
 27Z  C1   O21   double    1.235  0.020  1.235
 27Z  C1   N22   single    1.348  0.020  1.348
 27Z  N1   C13   aromatic  1.364  0.020  1.364
 27Z  N1   C14   aromatic  1.296  0.020  1.296
 27Z  O1   S2    double    1.454  0.020  1.454
 27Z  S1   C12   aromatic  1.751  0.020  1.751
 27Z  S1   C14   aromatic  1.734  0.020  1.734
 27Z  N2   C13   single    1.344  0.020  1.344
 27Z  O2   S2    double    1.454  0.020  1.454
 27Z  S2   N4    single    1.645  0.020  1.645
 27Z  S2   C18   single    1.767  0.020  1.767
 27Z  N3   C14   single    1.353  0.020  1.353
 27Z  N3   C15   single    1.387  0.020  1.387
 27Z  C12  C13   aromatic  1.386  0.020  1.386
 27Z  C15  C16   aromatic  1.401  0.020  1.401
 27Z  C15  C20   aromatic  1.397  0.020  1.397
 27Z  C16  C17   aromatic  1.378  0.020  1.378
 27Z  C17  C18   aromatic  1.391  0.020  1.391
 27Z  C18  C19   aromatic  1.387  0.020  1.387
 27Z  C19  C20   aromatic  1.384  0.020  1.384
 27Z  N2   HN2   single    0.890  0.020  1.040
 27Z  N2   HN2A  single    0.890  0.020  1.040
 27Z  N3   HN3   single    0.860  0.020  1.020
 27Z  N4   HN4   single    0.890  0.020  1.040
 27Z  N4   HN4A  single    0.890  0.020  1.040
 27Z  C16  H16   single    0.930  0.020  1.080
 27Z  C17  H17   single    0.930  0.020  1.080
 27Z  C19  H19   single    0.930  0.020  1.080
 27Z  C20  H20   single    0.930  0.020  1.080
 27Z  N22  HN22  single    0.860  0.020  1.020
 27Z  N22  HN2B  single    0.860  0.020  1.020

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
 27Z  N22   C1   O21   121.35  3.000
 27Z  N22   C1   C12   117.78  3.000
 27Z  O21   C1   C12   120.87  3.000
 27Z  C14   N1   C13   111.38  3.000
 27Z  C14   S1   C12    88.71  3.000
 27Z  HN2A  N2   HN2   117.77  3.000
 27Z  HN2A  N2   C13   117.84  3.000
 27Z  HN2   N2   C13   117.96  3.000
 27Z  C18   S2   N4    108.00  3.000
 27Z  C18   S2   O2    107.96  3.000
 27Z  N4    S2   O2    106.24  3.000
 27Z  C18   S2   O1    107.83  3.000
 27Z  N4    S2   O1    106.08  3.000
 27Z  O2    S2   O1    120.20  3.000
 27Z  HN3   N3   C15   114.68  3.000
 27Z  HN3   N3   C14   115.90  3.000
 27Z  C15   N3   C14   129.42  3.000
 27Z  HN4A  N4   HN4   111.11  3.000
 27Z  HN4A  N4   S2    113.82  3.000
 27Z  HN4   N4   S2    113.58  3.000
 27Z  C13   C12  S1    108.75  3.000
 27Z  C13   C12  C1    126.12  3.000
 27Z  S1    C12  C1    125.13  3.000
 27Z  C12   C13  N2    126.57  3.000
 27Z  C12   C13  N1    115.60  3.000
 27Z  N2    C13  N1    117.82  3.000
 27Z  N3    C14  S1    118.64  3.000
 27Z  N3    C14  N1    125.79  3.000
 27Z  S1    C14  N1    115.56  3.000
 27Z  C20   C15  C16   119.21  3.000
 27Z  C20   C15  N3    124.38  3.000
 27Z  C16   C15  N3    116.41  3.000
 27Z  H16   C16  C17   119.24  3.000
 27Z  H16   C16  C15   119.94  3.000
 27Z  C17   C16  C15   120.81  3.000
 27Z  H17   C17  C18   121.26  3.000
 27Z  H17   C17  C16   119.21  3.000
 27Z  C18   C17  C16   119.53  3.000
 27Z  C19   C18  C17   120.23  3.000
 27Z  C19   C18  S2    120.01  3.000
 27Z  C17   C18  S2    119.76  3.000
 27Z  H19   C19  C20   118.65  3.000
 27Z  H19   C19  C18   120.90  3.000
 27Z  C20   C19  C18   120.45  3.000
 27Z  H20   C20  C19   119.50  3.000
 27Z  H20   C20  C15   120.73  3.000
 27Z  C19   C20  C15   119.77  3.000
 27Z  HN2B  N22  HN22  116.64  3.000
 27Z  HN2B  N22  C1    119.29  3.000
 27Z  HN22  N22  C1    124.07  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
 27Z  CONST_01  S1    C12  C13  N1     0.00   0.0  0
 27Z  CONST_02  C12   S1   C14  N1     0.00   0.0  0
 27Z  CONST_03  C13   N1   C14  S1     0.00   0.0  0
 27Z  CONST_04  C14   N1   C13  C12    0.00   0.0  0
 27Z  CONST_05  C14   S1   C12  C13    0.00   0.0  0
 27Z  CONST_06  C18   C17  C16  C15    0.00   0.0  0
 27Z  CONST_07  C18   C19  C20  C15    0.00   0.0  0
 27Z  CONST_08  C19   C20  C15  C16    0.00   0.0  0
 27Z  CONST_09  C19   C18  C17  C16    0.00   0.0  0
 27Z  CONST_10  C20   C15  C16  C17    0.00   0.0  0
 27Z  CONST_11  C20   C19  C18  C17    0.00   0.0  0
 27Z  CONST_12  C14   S1   C12  C1   180.00   0.0  0
 27Z  CONST_13  N1    C13  C12  C1   180.00   0.0  0
 27Z  CONST_14  N2    C13  C12  S1   180.00   0.0  0
 27Z  CONST_15  C14   N1   C13  N2   180.00   0.0  0
 27Z  CONST_16  C16   C17  C18  S2   180.00   0.0  0
 27Z  CONST_17  C20   C19  C18  S2   180.00   0.0  0
 27Z  CONST_18  C13   N1   C14  N3   180.00   0.0  0
 27Z  CONST_19  C12   S1   C14  N3   180.00   0.0  0
 27Z  CONST_20  C17   C16  C15  N3   180.00   0.0  0
 27Z  CONST_21  C19   C20  C15  N3   180.00   0.0  0
 27Z  CONST_22  H17   C17  C16  C15  180.00   0.0  0
 27Z  CONST_23  H19   C19  C20  C15  180.00   0.0  0
 27Z  CONST_24  H20   C20  C15  C16  180.00   0.0  0
 27Z  CONST_25  H16   C16  C17  C18  180.00   0.0  0
 27Z  CONST_27  HN2A  N2   C13  N1   180.00   0.0  0
 27Z  CONST_28  HN22  N22  C1   C12    0.00   0.0  0
 27Z  CONST_29  HN2B  N22  C1   C12  180.00   0.0  0
 27Z  Var_01    C15   N3   C14  N1     2.65  30.0  2
 27Z  Var_02    C16   C15  N3   C14  179.22  30.0  2
 27Z  Var_03    C17   C18  S2   O1   -25.03  30.0  2
 27Z  Var_04    O21   C1   C12  S1   179.89  30.0  2
 27Z  Var_05    HN4   N4   S2   C18  -64.44  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
 27Z  plan-1  C1    0.020
 27Z  plan-1  N1    0.020
 27Z  plan-1  S1    0.020
 27Z  plan-1  N2    0.020
 27Z  plan-1  N3    0.020
 27Z  plan-1  C12   0.020
 27Z  plan-1  C13   0.020
 27Z  plan-1  C14   0.020
 27Z  plan-2  S2    0.020
 27Z  plan-2  N3    0.020
 27Z  plan-2  C15   0.020
 27Z  plan-2  C16   0.020
 27Z  plan-2  C17   0.020
 27Z  plan-2  C18   0.020
 27Z  plan-2  C19   0.020
 27Z  plan-2  C20   0.020
 27Z  plan-2  H16   0.020
 27Z  plan-2  H17   0.020
 27Z  plan-2  H19   0.020
 27Z  plan-2  H20   0.020
 27Z  plan-3  C1    0.020
 27Z  plan-3  C12   0.020
 27Z  plan-3  O21   0.020
 27Z  plan-3  N22   0.020
 27Z  plan-3  HN22  0.020
 27Z  plan-3  HN2B  0.020
 27Z  plan-4  N2    0.020
 27Z  plan-4  C13   0.020
 27Z  plan-4  HN2   0.020
 27Z  plan-4  HN2A  0.020

