# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr  5 14:21:09 2020
#   Inital geometry file: a 80 line input string
#   Ligand name: 5-(4-chloro-5-phenylthiophen-3-yl)-1,2,5-thiadiazolidin-3-one 1,1-dioxide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Clc1c(scc1N2CC(=O)N[S]2(=O)=O)c3ccccc3
#
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
 521  521  '5-(4-chloro-5-phenylthiophen-3-yl)-1,2,5-thiadiazolidin-3-one 1,1-dioxide'  ligand  29  20  .  2021-08-04  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_521
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
 521  C1    C   CR16  0  -0.258   2.1534  -1.2781  -0.0246
 521  C2    C   CR16  0  -0.238   1.2644  -2.1139   0.6389
 521  C3    C   CR16  0  -0.292   1.0998  -2.0114   2.0118
 521  C4    C   CR6   0   0.100   1.8321  -1.0724   2.7401
 521  C5    C   CR16  0  -0.300   2.7210  -0.2333   2.0662
 521  C6    C   CR16  0  -0.238   2.8779  -0.3351   0.6922
 521  C7    C   CR5   0  -0.184   1.6607  -0.9526   4.1892
 521  N1    N   NR5   0  -0.767   1.3826  -2.1859   7.6288
 521  N2    N   NR15  0  -0.811   0.5868  -3.8078   9.1738
 521  C9    C   CR5   0   0.459   1.4494  -1.3972   6.4726
 521  C8    C   CR5   0  -0.013   1.6259  -1.9147   5.1538
 521  C10   C   CR15  0  -0.484   1.3458  -0.0399   6.4835
 521  S1    S   S2    0   0.284   1.4556   0.6039   4.9125
 521  C11   C   CH2   0  -0.370   2.5181  -2.8844   8.2034
 521  C12   C   CR5   0   0.563   1.9522  -3.8559   9.2098
 521  O1    O   O     0  -0.413   2.6003  -4.5667   9.9328
 521  S2    S   S     0   1.557  -0.1000  -2.7235   8.1109
 521  O2    O   OS    0  -0.613  -0.8302  -1.7022   8.8266
 521  O3    O   OS    0  -0.610  -0.8012  -3.4014   7.0440
 521  CL1   CL  CL    0  -0.089   1.8279  -3.5918   4.8701
 521  H1    H   HCR6  0   0.263   2.2790  -1.3598  -1.0963
 521  H2    H   HCR6  0   0.264   0.6902  -2.8446   0.0848
 521  H3    H   HCR6  0   0.259   0.3841  -2.6497   2.5124
 521  H5    H   HCR6  0   0.262   3.3044   0.4933   2.6187
 521  H6    H   HCR6  0   0.264   3.5729   0.3189   0.1823
 521  HN2   H   HNR5  0   0.462  -0.0012  -4.3562   9.7932
 521  H10   H   HCR5  0   0.324   1.2116   0.5987   7.3427
 521  H111  H   HCH2  0   0.318   3.1917  -2.1892   8.7071
 521  H112  H   HCH2  0   0.302   3.0847  -3.4383   7.4516

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
 521  C1   C6    aromatic  1.388  0.020  1.388
 521  C1   C2    aromatic  1.389  0.020  1.389
 521  C1   H1    single    0.930  0.020  1.080
 521  C2   C3    aromatic  1.386  0.020  1.386
 521  C2   H2    single    0.930  0.020  1.080
 521  C3   C4    aromatic  1.396  0.020  1.396
 521  C3   H3    single    0.930  0.020  1.080
 521  C4   C7    single    1.464  0.020  1.464
 521  C4   C5    aromatic  1.396  0.020  1.396
 521  C5   C6    aromatic  1.387  0.020  1.387
 521  C5   H5    single    0.930  0.020  1.080
 521  C6   H6    single    0.930  0.020  1.080
 521  C7   C8    aromatic  1.363  0.020  1.363
 521  C7   S1    aromatic  1.729  0.020  1.729
 521  N1   S2    single    1.649  0.020  1.649
 521  N1   C11   single    1.452  0.020  1.452
 521  N1   C9    single    1.401  0.020  1.401
 521  N2   S2    single    1.667  0.020  1.667
 521  N2   C12   single    1.367  0.020  1.367
 521  N2   HN2   single    0.860  0.020  1.020
 521  C9   C8    aromatic  1.428  0.020  1.428
 521  C9   C10   aromatic  1.361  0.020  1.361
 521  C8   CL1   single    1.713  0.020  1.713
 521  C10  S1    aromatic  1.701  0.020  1.701
 521  C10  H10   single    0.930  0.020  1.080
 521  C11  C12   single    1.509  0.020  1.509
 521  C11  H111  single    0.970  0.020  1.090
 521  C11  H112  single    0.970  0.020  1.090
 521  C12  O1    double    1.203  0.020  1.203
 521  S2   O3    double    1.446  0.020  1.446
 521  S2   O2    double    1.445  0.020  1.445

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
 521  H1    C1   C6    120.13  3.000
 521  H1    C1   C2    120.13  3.000
 521  C6    C1   C2    119.74  3.000
 521  H2    C2   C3    119.61  3.000
 521  H2    C2   C1    120.09  3.000
 521  C3    C2   C1    120.30  3.000
 521  H3    C3   C4    120.17  3.000
 521  H3    C3   C2    119.55  3.000
 521  C4    C3   C2    120.27  3.000
 521  C7    C4   C5    120.21  3.000
 521  C5    C4   C3    119.11  3.000
 521  C7    C4   C3    120.67  3.000
 521  H5    C5   C6    119.58  3.000
 521  H5    C5   C4    120.00  3.000
 521  C6    C5   C4    120.42  3.000
 521  H6    C6   C5    119.69  3.000
 521  H6    C6   C1    120.16  3.000
 521  C5    C6   C1    120.15  3.000
 521  S1    C7   C8    109.66  3.000
 521  S1    C7   C4    120.11  3.000
 521  C8    C7   C4    130.22  3.000
 521  S2    N1   C11   115.51  3.000
 521  C11   N1   C9    124.07  3.000
 521  S2    N1   C9    117.88  3.000
 521  HN2   N2   S2    120.13  3.000
 521  HN2   N2   C12   122.94  3.000
 521  S2    N2   C12   116.83  3.000
 521  C10   C9   C8    112.22  3.000
 521  C10   C9   N1    123.43  3.000
 521  C8    C9   N1    124.34  3.000
 521  CL1   C8   C9    121.50  3.000
 521  CL1   C8   C7    124.82  3.000
 521  C9    C8   C7    113.65  3.000
 521  H10   C10  S1    121.29  3.000
 521  H10   C10  C9    127.30  3.000
 521  S1    C10  C9    111.41  3.000
 521  C10   S1   C7     93.05  3.000
 521  H112  C11  H111  108.69  3.000
 521  H112  C11  C12   109.09  3.000
 521  H111  C11  C12   109.50  3.000
 521  H112  C11  N1    112.17  3.000
 521  H111  C11  N1    111.04  3.000
 521  C12   C11  N1    106.29  3.000
 521  O1    C12  C11   125.39  3.000
 521  O1    C12  N2    125.07  3.000
 521  C11   C12  N2    109.54  3.000
 521  O3    S2   O2    116.86  3.000
 521  O2    S2   N2    110.62  3.000
 521  O3    S2   N2    111.44  3.000
 521  O2    S2   N1    111.64  3.000
 521  O3    S2   N1    111.91  3.000
 521  N2    S2   N1     91.61  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
 521  CONST_01  C4   C5   C6   C1      0.00   0.0  0
 521  CONST_02  C4   C3   C2   C1      0.00   0.0  0
 521  CONST_03  C5   C6   C1   C2      0.00   0.0  0
 521  CONST_04  C7   C4   C3   C2    180.00   0.0  0
 521  CONST_05  C5   C4   C3   C2      0.00   0.0  0
 521  CONST_06  C6   C1   C2   C3      0.00   0.0  0
 521  CONST_09  C6   C5   C4   C3      0.00   0.0  0
 521  CONST_10  C9   C8   C7   C4    180.00   0.0  0
 521  CONST_11  C10  S1   C7   C4    180.00   0.0  0
 521  CONST_14  C7   C4   C5   C6    180.00   0.0  0
 521  CONST_15  C10  C9   C8   C7      0.00   0.0  0
 521  CONST_16  C9   C10  S1   C7      0.00   0.0  0
 521  CONST_17  S1   C7   C8   C9      0.00   0.0  0
 521  CONST_18  C10  S1   C7   C8      0.00   0.0  0
 521  CONST_19  S1   C10  C9   C8      0.00   0.0  0
 521  CONST_20  N1   C9   C8   C7    180.00   0.0  0
 521  CONST_21  S1   C10  C9   N1    180.00   0.0  0
 521  CONST_22  S2   N2   C12  C11     0.00   0.0  0
 521  CONST_23  CL1  C8   C7   C4      0.00   0.0  0
 521  CONST_24  CL1  C8   C9   N1      0.00   0.0  0
 521  CONST_25  CL1  C8   C9   C10   180.00   0.0  0
 521  CONST_26  CL1  C8   C7   S1    180.00   0.0  0
 521  CONST_27  S2   N2   C12  O1    180.00   0.0  0
 521  CONST_28  H5   C5   C6   C1    180.00   0.0  0
 521  CONST_29  H3   C3   C2   C1    180.00   0.0  0
 521  CONST_30  H6   C6   C1   C2    180.00   0.0  0
 521  CONST_31  H1   C1   C2   C3    180.00   0.0  0
 521  CONST_32  H2   C2   C3   C4    180.00   0.0  0
 521  CONST_33  H10  C10  S1   C7    180.00   0.0  0
 521  CONST_34  HN2  N2   C12  C11   180.00   0.0  0
 521  Var_01    C12  N2   S2   N1     -1.49  30.0  1
 521  Var_02    N2   C12  C11  N1      3.83  30.0  1
 521  Var_03    C11  N1   S2   N2      4.00  30.0  1
 521  Var_04    C12  C11  N1   C9   -166.61  30.0  1
 521  Var_05    S2   N1   C9   C8    -89.95  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
 521  plan-1  C4   0.020
 521  plan-1  C7   0.020
 521  plan-1  N1   0.020
 521  plan-1  C9   0.020
 521  plan-1  C8   0.020
 521  plan-1  C10  0.020
 521  plan-1  S1   0.020
 521  plan-1  CL1  0.020
 521  plan-1  H10  0.020
 521  plan-2  N1   0.020
 521  plan-2  C9   0.020
 521  plan-2  C11  0.020
 521  plan-2  S2   0.020
 521  plan-3  C1   0.020
 521  plan-3  C2   0.020
 521  plan-3  C3   0.020
 521  plan-3  C4   0.020
 521  plan-3  C5   0.020
 521  plan-3  C6   0.020
 521  plan-3  C7   0.020
 521  plan-3  H1   0.020
 521  plan-3  H2   0.020
 521  plan-3  H3   0.020
 521  plan-3  H5   0.020
 521  plan-3  H6   0.020
 521  plan-4  N2   0.020
 521  plan-4  C11  0.020
 521  plan-4  C12  0.020
 521  plan-4  O1   0.020
 521  plan-4  S2   0.020
 521  plan-4  HN2  0.020

