# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 18 01:31:56 2020
#   Inital geometry file: a 58 line input string
#   Ligand name: (1~{S},4~{R},5~{S})-7,7-bis(chloranyl)-6,6-bis(oxidanyl)-2$l^{4}-thiabicyclo[3.2.0]hept-2-ene-4-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)[C@@H]1C=[SH][C@H]2[C@@H]1C(O)(O)C2(Cl)Cl
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 8TW  8TW  '(1~{S},4~{R},5~{S})-7,7-bis(chloranyl)-6,6-bis(oxidanyl)-2$l^{4}-thiabicyclo[3.2.0]hept-2-ene-4-carboxylic acid'  ligand  21  14  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_8TW
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
 8TW  O01  O   O      0  -0.630   2.7462  -1.8614   0.1378
 8TW  C02  C   C      0   0.418   2.8196  -0.6141   0.1509
 8TW  C03  C   CR15   0  -0.280   1.9266   0.1010  -0.8929
 8TW  C04  C   CR15   0  -0.633   1.8407   1.5934  -0.9275
 8TW  S05  S   S3     0   0.223   0.4346   2.2215  -0.3278
 8TW  C06  C   CR15   0  -0.330  -0.5508   0.7728  -0.9166
 8TW  C07  C   CR15   0  -0.270   0.4605  -0.3929  -0.8679
 8TW  C08  C   CT     0   0.554  -0.2216  -0.8976   0.4282
 8TW  O09  O   OH1    0  -0.636   0.4207  -0.3961   1.5392
 8TW  O10  O   OH1    0  -0.636  -0.4449  -2.2479   0.4657
 8TW  C11  C   CT     0  -0.225  -1.4509   0.0143   0.0476
 8TW  CL2  CL  CL     0  -0.061  -2.2607   0.9060   1.3490
 8TW  CL3  CL  CL     0  -0.037  -2.6799  -0.8885  -0.8628
 8TW  O14  O   OC    -1  -0.604   3.5806   0.0792   0.8478
 8TW  H1   H   HCR5   0   0.230   2.3503  -0.2244  -1.8543
 8TW  H2   H   HCR5   0   0.242   2.6419   2.2743  -1.1680
 8TW  H3   H   HCR5   0   0.332  -0.9910   1.0662  -1.8666
 8TW  H4   H   HCR5   0   0.288   0.2656  -1.1050  -1.6698
 8TW  H5   H   HOH1   0   0.456  -0.1569  -0.4304   2.3133
 8TW  H6   H   HOH1   0   0.457  -1.0677  -2.4706   1.1693
 8TW  H8   H   HSH1   0   0.140   0.1791   1.9886   1.0145

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
 8TW  CL2  C11  single  1.773  0.020  1.773
 8TW  S05  C04  double  1.653  0.020  1.653
 8TW  S05  C06  single  1.848  0.020  1.848
 8TW  C04  C03  single  1.495  0.020  1.495
 8TW  O01  C02  deloc   1.250  0.020  1.250
 8TW  C11  C06  single  1.522  0.020  1.522
 8TW  C11  CL3  single  1.776  0.020  1.776
 8TW  C11  C08  single  1.577  0.020  1.577
 8TW  C06  C07  single  1.544  0.020  1.544
 8TW  O09  C08  single  1.378  0.020  1.378
 8TW  C03  C02  single  1.549  0.020  1.549
 8TW  C03  C07  single  1.547  0.020  1.547
 8TW  C02  O14  deloc   1.243  0.020  1.243
 8TW  C08  C07  single  1.549  0.020  1.549
 8TW  C08  O10  single  1.369  0.020  1.369
 8TW  C03  H1   single  0.970  0.020  1.090
 8TW  C04  H2   single  0.930  0.020  1.080
 8TW  C06  H3   single  0.970  0.020  1.090
 8TW  C07  H4   single  0.970  0.020  1.090
 8TW  O09  H5   single  0.850  0.020  0.980
 8TW  O10  H6   single  0.850  0.020  0.980
 8TW  S05  H8   single  1.200  0.020  1.300

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
 8TW  O14  C02  C03  118.25  3.000
 8TW  O14  C02  O01  126.77  3.000
 8TW  C03  C02  O01  114.83  3.000
 8TW  H1   C03  C07  106.54  3.000
 8TW  H1   C03  C04  107.29  3.000
 8TW  C07  C03  C04  105.34  3.000
 8TW  H1   C03  C02  103.32  3.000
 8TW  C07  C03  C02  112.83  3.000
 8TW  C04  C03  C02  120.64  3.000
 8TW  H2   C04  S05  118.23  3.000
 8TW  H2   C04  C03  126.34  3.000
 8TW  S05  C04  C03  114.82  3.000
 8TW  H8   S05  C06   94.50  3.000
 8TW  H8   S05  C04  116.39  3.000
 8TW  C06  S05  C04   92.30  3.000
 8TW  H3   C06  C11  116.66  3.000
 8TW  H3   C06  C07  119.77  3.000
 8TW  C11  C06  C07   89.49  3.000
 8TW  H3   C06  S05  106.42  3.000
 8TW  C07  C06  S05  103.44  3.000
 8TW  C11  C06  S05  120.28  3.000
 8TW  H4   C07  C08  108.90  3.000
 8TW  H4   C07  C06  110.67  3.000
 8TW  C08  C07  C06   89.08  3.000
 8TW  H4   C07  C03  111.48  3.000
 8TW  C08  C07  C03  122.33  3.000
 8TW  C06  C07  C03  112.28  3.000
 8TW  C11  C08  O10  116.72  3.000
 8TW  O10  C08  O09  114.38  3.000
 8TW  C11  C08  O09  110.33  3.000
 8TW  O10  C08  C07  114.59  3.000
 8TW  O09  C08  C07  110.53  3.000
 8TW  C11  C08  C07   87.31  3.000
 8TW  H5   O09  C08  110.76  3.000
 8TW  H6   O10  C08  110.65  3.000
 8TW  CL3  C11  CL2  108.41  3.000
 8TW  CL3  C11  C08  111.67  3.000
 8TW  CL2  C11  C08  118.01  3.000
 8TW  C08  C11  C06   88.86  3.000
 8TW  CL3  C11  C06  109.75  3.000
 8TW  CL2  C11  C06  118.98  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
 8TW  Var_01  C06  S05  C04  C03  -32.94  30.0  1
 8TW  Var_02  C07  C08  C11  C06  -17.21  30.0  1

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 8TW  chir_01  C03  C04  C02  C07  negativ
 8TW  chir_02  C06  S05  C07  C11  negativ
 8TW  chir_03  C07  C08  C03  C06  positiv

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
 8TW  plan-1  O01  0.020
 8TW  plan-1  C02  0.020
 8TW  plan-1  C03  0.020
 8TW  plan-1  O14  0.020

