# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 28 16:22:14 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  22  14  .  2021-08-06  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

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  -0.466   2.7804  -1.9340  -0.0161
 8TW  C02  C   C     0   0.564   2.7830  -0.7259   0.0311
 8TW  C03  C   CH1   0  -0.366   1.9576   0.1284  -0.9118
 8TW  C04  C   C1    0  -0.581   1.9886   1.6255  -0.7614
 8TW  S05  S   S3    0   0.205   0.4944   2.2108  -0.2826
 8TW  C06  C   C     0  -0.346  -0.5305   0.7811  -0.9205
 8TW  C07  C   C     0  -0.276   0.4800  -0.3752  -0.9313
 8TW  C08  C   C     0   0.558  -0.1804  -0.9326   0.3530
 8TW  O09  O   OH1   0  -0.647   0.5143  -0.4725   1.4537
 8TW  O10  O   OH1   0  -0.629  -0.3987  -2.2803   0.3398
 8TW  C11  C   C     0  -0.221  -1.4108   0.0008   0.0424
 8TW  CL2  CL  CL    0  -0.051  -2.1351   0.8790   1.4008
 8TW  CL3  CL  CL    0  -0.025  -2.6892  -0.8586  -0.8324
 8TW  O14  O   OH1   0  -0.573   3.5656  -0.0386   0.8465
 8TW  H1   H   HCH1  0   0.306   2.3835  -0.1118  -1.8936
 8TW  H2   H   H     0   0.245   2.3549   2.1927  -1.6073
 8TW  H3   H   H     0   0.342  -0.9835   1.1150  -1.8510
 8TW  H4   H   H     0   0.315   0.3110  -1.0535  -1.7668
 8TW  H5   H   HOH1  0   0.469  -0.0023  -0.5736   2.2648
 8TW  H6   H   HOH1  0   0.464  -1.0035  -2.5405   1.0464
 8TW  H7   H   HOH1  0   0.472   4.0913  -0.6575   1.3758
 8TW  H8   H   HSH1  0   0.241   0.3304   1.9151   1.0250

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  1.772  0.020  1.772
 8TW  S05  C04  double  1.675  0.020  1.675
 8TW  S05  C06  single  1.871  0.020  1.871
 8TW  C04  C03  single  1.505  0.020  1.505
 8TW  O01  C02  double  1.209  0.020  1.209
 8TW  C11  C06  single  1.520  0.020  1.520
 8TW  C11  CL3  single  1.771  0.020  1.771
 8TW  C11  C08  single  1.575  0.020  1.575
 8TW  C06  C07  single  1.536  0.020  1.536
 8TW  O09  C08  single  1.380  0.020  1.380
 8TW  C03  C02  single  1.517  0.020  1.517
 8TW  C03  C07  single  1.561  0.020  1.561
 8TW  C02  O14  single  1.323  0.020  1.323
 8TW  C08  C07  single  1.548  0.020  1.548
 8TW  C08  O10  single  1.365  0.020  1.365
 8TW  C03  H1   single  0.939  0.020  1.096
 8TW  C04  H2   single  0.930  0.020  1.086
 8TW  C06  H3   single  0.939  0.020  1.096
 8TW  C07  H4   single  0.939  0.020  1.096
 8TW  O09  H5   single  0.832  0.020  0.971
 8TW  O10  H6   single  0.832  0.020  0.971
 8TW  O14  H7   single  0.832  0.020  0.971
 8TW  S05  H8   single  1.170  0.020  1.366

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  114.37  3.000
 8TW  O14  C02  O01  122.99  3.000
 8TW  C03  C02  O01  122.51  3.000
 8TW  H1   C03  C07  106.60  3.000
 8TW  H1   C03  C04  107.41  3.000
 8TW  C07  C03  C04  109.97  3.000
 8TW  H1   C03  C02  102.82  3.000
 8TW  C07  C03  C02  109.95  3.000
 8TW  C04  C03  C02  119.15  3.000
 8TW  H2   C04  S05  110.02  3.000
 8TW  H2   C04  C03  116.76  3.000
 8TW  S05  C04  C03  110.97  3.000
 8TW  H8   S05  C06   95.53  3.000
 8TW  H8   S05  C04  107.98  3.000
 8TW  C06  S05  C04   97.13  3.000
 8TW  H3   C06  C11  117.28  3.000
 8TW  H3   C06  C07  119.96  3.000
 8TW  C11  C06  C07   89.94  3.000
 8TW  H3   C06  S05  106.58  3.000
 8TW  C07  C06  S05  102.55  3.000
 8TW  C11  C06  S05  119.56  3.000
 8TW  H4   C07  C08  110.24  3.000
 8TW  H4   C07  C06  111.84  3.000
 8TW  C08  C07  C06   89.12  3.000
 8TW  H4   C07  C03  110.93  3.000
 8TW  C08  C07  C03  120.63  3.000
 8TW  C06  C07  C03  112.32  3.000
 8TW  C11  C08  O10  117.26  3.000
 8TW  O10  C08  O09  114.66  3.000
 8TW  C11  C08  O09  110.66  3.000
 8TW  O10  C08  C07  114.55  3.000
 8TW  O09  C08  C07  109.07  3.000
 8TW  C11  C08  C07   87.49  3.000
 8TW  H5   O09  C08  111.41  3.000
 8TW  H6   O10  C08  111.03  3.000
 8TW  CL3  C11  CL2  108.90  3.000
 8TW  CL3  C11  C08  111.94  3.000
 8TW  CL2  C11  C08  117.49  3.000
 8TW  C08  C11  C06   88.67  3.000
 8TW  CL3  C11  C06  110.74  3.000
 8TW  CL2  C11  C06  117.89  3.000
 8TW  H7   O14  C02  109.01  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  CONST_01  H7   O14  C02  C03  180.00   0.0  0
 8TW  Var_01    C06  S05  C04  C03  -23.48  30.0  1
 8TW  Var_02    C07  C08  C11  C06  -16.35  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
 8TW  plan-1  H7   0.020

