# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 18 09:29:56 2022
#   Inital geometry file: a 66 line input string
#   Ligand name: 5-[(4-methylphenyl)sulfanyl]-1,2,3-thiadiazole-4-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1ccc(Sc2snnc2C(O)=O)cc1
#
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
 HO6  HO6  '5-[(4-methylphenyl)sulfanyl]-1,2,3-thiadiazole-4-carboxylic acid'  ligand  23  16  .  2022-03-18  2022-03-18
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_HO6
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
 HO6  C1   C  CR6    0   0.102   4.1048   0.0326   0.0639
 HO6  N1   N  N      0  -0.225  -2.7653   1.6140  -0.0548
 HO6  O1   O  O      0  -0.582  -2.9292  -1.9526  -0.0454
 HO6  S1   S  S2     0   0.170  -0.2374  -1.4220  -0.0085
 HO6  C2   C  CR16   0  -0.288   3.4013  -0.1770   1.2490
 HO6  N2   N  N      0  -0.346  -1.7993   2.4302  -0.0398
 HO6  O2   O  OC    -1  -0.582  -4.6367  -0.5030  -0.0881
 HO6  S2   S  S2     0   0.429  -0.3106   1.6233  -0.0141
 HO6  C3   C  CR16   0  -0.192   2.0843  -0.6094   1.2326
 HO6  C4   C  CR6    0  -0.246   1.4432  -0.8314   0.0186
 HO6  C5   C  CR16   0  -0.192   2.1323  -0.6319  -1.1725
 HO6  C6   C  CR16   0  -0.288   3.4495  -0.2000  -1.1442
 HO6  C7   C  CR5    0  -0.382  -1.0630   0.1008  -0.0247
 HO6  C8   C  CR5    0   0.121  -2.4262   0.3016  -0.0476
 HO6  C9   C  C      0   0.412  -3.4380  -0.8128  -0.0622
 HO6  CL   C  CH3    0  -0.720   5.5408   0.4644   0.0886
 HO6  H2   H  HCR6   0   0.257   3.8880   0.0007   2.2004
 HO6  H3   H  HCR6   0   0.274   1.5542  -0.7677   2.1632
 HO6  H5   H  HCR6   0   0.274   1.6404  -0.8082  -2.1206
 HO6  H6   H  HCR6   0   0.257   3.9743  -0.0412  -2.0786
 HO6  HL   H  HCH3   0   0.254   6.2024  -0.4037   0.1183
 HO6  HLA  H  HCH3   0   0.247   5.8020   1.0402  -0.7985
 HO6  HLB  H  HCH3   0   0.247   5.7626   1.0707   0.9661

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
 HO6  C6  C1   aromatic  1.394  0.020  1.394
 HO6  C1  C2   aromatic  1.394  0.020  1.394
 HO6  C1  CL   single    1.500  0.020  1.500
 HO6  N2  N1   aromatic  1.265  0.020  1.265
 HO6  N1  C8   aromatic  1.356  0.020  1.356
 HO6  O1  C9   deloc     1.248  0.020  1.248
 HO6  C7  S1   single    1.732  0.020  1.732
 HO6  S1  C4   single    1.782  0.020  1.782
 HO6  C3  C2   aromatic  1.386  0.020  1.386
 HO6  C2  H2   single    0.930  0.020  1.080
 HO6  N2  S2   aromatic  1.694  0.020  1.694
 HO6  C9  O2   deloc     1.238  0.020  1.238
 HO6  S2  C7   aromatic  1.698  0.020  1.698
 HO6  C4  C3   aromatic  1.391  0.020  1.391
 HO6  C3  H3   single    0.930  0.020  1.080
 HO6  C5  C4   aromatic  1.391  0.020  1.391
 HO6  C5  C6   aromatic  1.387  0.020  1.387
 HO6  C5  H5   single    0.930  0.020  1.080
 HO6  C6  H6   single    0.930  0.020  1.080
 HO6  C8  C7   aromatic  1.378  0.020  1.378
 HO6  C8  C9   single    1.505  0.020  1.505
 HO6  CL  HL   single    0.970  0.020  1.090
 HO6  CL  HLA  single    0.970  0.020  1.090
 HO6  CL  HLB  single    0.970  0.020  1.090

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
 HO6  CL   C1  C6   120.83  3.000
 HO6  CL   C1  C2   120.83  3.000
 HO6  C6   C1  C2   118.33  3.000
 HO6  C8   N1  N2   115.70  3.000
 HO6  C7   S1  C4    99.11  3.000
 HO6  H2   C2  C3   119.23  3.000
 HO6  H2   C2  C1   119.69  3.000
 HO6  C3   C2  C1   121.08  3.000
 HO6  S2   N2  N1   111.35  3.000
 HO6  C7   S2  N2    92.15  3.000
 HO6  H3   C3  C4   120.09  3.000
 HO6  H3   C3  C2   120.04  3.000
 HO6  C4   C3  C2   119.87  3.000
 HO6  C5   C4  C3   119.76  3.000
 HO6  C5   C4  S1   120.14  3.000
 HO6  C3   C4  S1   120.07  3.000
 HO6  H5   C5  C6   120.02  3.000
 HO6  H5   C5  C4   120.11  3.000
 HO6  C6   C5  C4   119.87  3.000
 HO6  H6   C6  C5   119.22  3.000
 HO6  H6   C6  C1   119.69  3.000
 HO6  C5   C6  C1   121.08  3.000
 HO6  C8   C7  S2   107.92  3.000
 HO6  C8   C7  S1   126.85  3.000
 HO6  S2   C7  S1   125.23  3.000
 HO6  C9   C8  C7   123.86  3.000
 HO6  C9   C8  N1   123.27  3.000
 HO6  C7   C8  N1   112.87  3.000
 HO6  C8   C9  O2   117.75  3.000
 HO6  C8   C9  O1   113.69  3.000
 HO6  O2   C9  O1   128.56  3.000
 HO6  HLB  CL  HLA  108.23  3.000
 HO6  HLB  CL  HL   107.29  3.000
 HO6  HLA  CL  HL   107.28  3.000
 HO6  HLB  CL  C1   111.62  3.000
 HO6  HLA  CL  C1   111.61  3.000
 HO6  HL   CL  C1   110.59  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
 HO6  CONST_01  C4  C5  C6  C1     0.00   0.0  0
 HO6  CONST_02  C4  C3  C2  C1     0.00   0.0  0
 HO6  CONST_03  C7  S2  N2  N1     0.00   0.0  0
 HO6  CONST_04  S2  C7  C8  N1     0.00   0.0  0
 HO6  CONST_05  C5  C6  C1  C2     0.00   0.0  0
 HO6  CONST_06  C5  C4  C3  C2     0.00   0.0  0
 HO6  CONST_07  C7  C8  N1  N2     0.00   0.0  0
 HO6  CONST_08  C8  C7  S2  N2     0.00   0.0  0
 HO6  CONST_09  C8  N1  N2  S2     0.00   0.0  0
 HO6  CONST_10  C6  C1  C2  C3     0.00   0.0  0
 HO6  CONST_11  C6  C5  C4  C3     0.00   0.0  0
 HO6  CONST_12  S1  C7  C8  N1   180.00   0.0  0
 HO6  CONST_13  N2  S2  C7  S1   180.00   0.0  0
 HO6  CONST_14  C2  C3  C4  S1   180.00   0.0  0
 HO6  CONST_15  C6  C5  C4  S1   180.00   0.0  0
 HO6  CONST_16  C9  C8  N1  N2   180.00   0.0  0
 HO6  CONST_17  C9  C8  C7  S2   180.00   0.0  0
 HO6  CONST_18  CL  C1  C2  C3   180.00   0.0  0
 HO6  CONST_19  CL  C1  C6  C5   180.00   0.0  0
 HO6  CONST_20  H5  C5  C6  C1   180.00   0.0  0
 HO6  CONST_21  H3  C3  C2  C1   180.00   0.0  0
 HO6  CONST_22  H6  C6  C1  C2   180.00   0.0  0
 HO6  CONST_23  H2  C2  C3  C4   180.00   0.0  0
 HO6  Var_01    C8  C7  S1  C4  -179.99  30.0  2
 HO6  Var_02    O1  C9  C8  N1  -179.64  30.0  2
 HO6  Var_03    HL  CL  C1  C2    88.78  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
 HO6  plan-1  N1  0.020
 HO6  plan-1  S1  0.020
 HO6  plan-1  N2  0.020
 HO6  plan-1  S2  0.020
 HO6  plan-1  C7  0.020
 HO6  plan-1  C8  0.020
 HO6  plan-1  C9  0.020
 HO6  plan-2  C1  0.020
 HO6  plan-2  S1  0.020
 HO6  plan-2  C2  0.020
 HO6  plan-2  C3  0.020
 HO6  plan-2  C4  0.020
 HO6  plan-2  C5  0.020
 HO6  plan-2  C6  0.020
 HO6  plan-2  CL  0.020
 HO6  plan-2  H2  0.020
 HO6  plan-2  H3  0.020
 HO6  plan-2  H5  0.020
 HO6  plan-2  H6  0.020
 HO6  plan-3  O1  0.020
 HO6  plan-3  O2  0.020
 HO6  plan-3  C8  0.020
 HO6  plan-3  C9  0.020

