# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 30 00:55:41 2020
#   Inital geometry file: a 54 line input string
#   Ligand name: 6-chloranyl-2,3-dihydrothiochromen-4-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Clc1ccc2SCCC(=O)c2c1
#
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
 F7B  F7B  6-chloranyl-2,3-dihydrothiochromen-4-one  ligand  19  12  .  2021-08-09  2021-08-09  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_F7B
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
 F7B  C02  C   C     0   0.379   1.2719  -1.5533  -0.1847
 F7B  C03  C   CH2   0  -0.556   2.7250  -1.1874  -0.3344
 F7B  C04  C   CH2   0  -0.590   3.1318   0.0042   0.5064
 F7B  C06  C   CR6   0  -0.161   0.6161   0.9021  -0.0126
 F7B  C07  C   CR6   0   0.018   0.2726  -0.4566  -0.0595
 F7B  C08  C   CR16  0  -0.214  -1.0774  -0.8203  -0.0356
 F7B  C09  C   CR6   0  -0.040  -2.0592   0.1436   0.0060
 F7B  C11  C   CR16  0  -0.193  -1.7269   1.4936   0.0262
 F7B  C12  C   CR16  0  -0.262  -0.3977   1.8627   0.0222
 F7B  O01  O   O     0  -0.391   0.9147  -2.7118  -0.2115
 F7B  S05  S   S2    0   0.077   2.2624   1.4997  -0.0153
 F7B  CL1  CL  CL    0  -0.120  -3.7257  -0.3242   0.0294
 F7B  H1   H   HCH2  0   0.290   3.3311  -2.0569  -0.0756
 F7B  H2   H   HCH2  0   0.291   2.9054  -0.9717  -1.3936
 F7B  H3   H   HCH2  0   0.295   2.9419  -0.1700   1.5667
 F7B  H4   H   HCH2  0   0.311   4.1930   0.2165   0.3856
 F7B  H5   H   HCR6  0   0.288  -1.3439  -1.8683  -0.0645
 F7B  H6   H   HCR6  0   0.294  -2.4978   2.2512   0.0583
 F7B  H7   H   HCR6  0   0.283  -0.1440   2.9143   0.0628

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
 F7B  CL1  C09  single    1.731  0.020  1.731
 F7B  C11  C12  aromatic  1.379  0.020  1.379
 F7B  C11  C09  aromatic  1.391  0.020  1.391
 F7B  C12  C06  aromatic  1.397  0.020  1.397
 F7B  C09  C08  aromatic  1.376  0.020  1.376
 F7B  C08  C07  aromatic  1.398  0.020  1.398
 F7B  C06  C07  aromatic  1.402  0.020  1.402
 F7B  C06  S05  single    1.751  0.020  1.751
 F7B  C07  C02  single    1.489  0.020  1.489
 F7B  S05  C04  single    1.807  0.020  1.807
 F7B  C02  O01  double    1.213  0.020  1.213
 F7B  C02  C03  single    1.506  0.020  1.506
 F7B  C04  C03  single    1.514  0.020  1.514
 F7B  C03  H1   single    0.970  0.020  1.090
 F7B  C03  H2   single    0.970  0.020  1.090
 F7B  C04  H3   single    0.970  0.020  1.090
 F7B  C04  H4   single    0.970  0.020  1.090
 F7B  C08  H5   single    0.930  0.020  1.080
 F7B  C11  H6   single    0.930  0.020  1.080
 F7B  C12  H7   single    0.930  0.020  1.080

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
 F7B  O01  C02  C07  120.52  3.000
 F7B  O01  C02  C03  120.94  3.000
 F7B  C07  C02  C03  118.49  3.000
 F7B  H2   C03  H1   107.14  3.000
 F7B  H2   C03  C04  109.73  3.000
 F7B  H1   C03  C04  110.26  3.000
 F7B  H2   C03  C02  107.62  3.000
 F7B  H1   C03  C02  108.59  3.000
 F7B  C04  C03  C02  113.28  3.000
 F7B  H4   C04  H3   107.97  3.000
 F7B  H4   C04  S05  105.99  3.000
 F7B  H3   C04  S05  109.20  3.000
 F7B  H4   C04  C03  110.71  3.000
 F7B  H3   C04  C03  111.55  3.000
 F7B  S05  C04  C03  111.21  3.000
 F7B  S05  C06  C12  116.59  3.000
 F7B  S05  C06  C07  124.11  3.000
 F7B  C12  C06  C07  119.30  3.000
 F7B  C08  C07  C06  119.21  3.000
 F7B  C06  C07  C02  123.51  3.000
 F7B  C08  C07  C02  117.24  3.000
 F7B  H5   C08  C09  120.23  3.000
 F7B  H5   C08  C07  119.30  3.000
 F7B  C09  C08  C07  120.46  3.000
 F7B  CL1  C09  C11  119.49  3.000
 F7B  C11  C09  C08  120.65  3.000
 F7B  CL1  C09  C08  119.86  3.000
 F7B  H6   C11  C12  119.98  3.000
 F7B  H6   C11  C09  120.68  3.000
 F7B  C12  C11  C09  119.34  3.000
 F7B  H7   C12  C11  119.05  3.000
 F7B  H7   C12  C06  119.92  3.000
 F7B  C11  C12  C06  121.02  3.000
 F7B  C06  S05  C04   99.76  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
 F7B  CONST_01  C09  C11  C12  C06    0.00   0.0  0
 F7B  CONST_02  C09  C08  C07  C06    0.00   0.0  0
 F7B  CONST_03  C11  C09  C08  C07    0.00   0.0  0
 F7B  CONST_04  C11  C12  C06  C07    0.00   0.0  0
 F7B  CONST_05  C12  C11  C09  C08    0.00   0.0  0
 F7B  CONST_06  C12  C06  C07  C08    0.00   0.0  0
 F7B  CONST_07  CL1  C09  C08  C07  180.00   0.0  0
 F7B  CONST_08  CL1  C09  C11  C12  180.00   0.0  0
 F7B  CONST_09  H5   C08  C07  C02    0.00   0.0  0
 F7B  CONST_10  H6   C11  C12  C06  180.00   0.0  0
 F7B  CONST_11  H7   C12  C06  C07  180.00   0.0  0
 F7B  Var_01    S05  C04  C03  C02  -63.84  30.0  1
 F7B  Var_02    C08  C07  C02  C03  174.73  30.0  1
 F7B  Var_03    C12  C06  S05  C04  161.40  30.0  1
 F7B  Var_04    C07  C02  C03  C04   38.18  30.0  1

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
 F7B  plan-1  C02  0.020
 F7B  plan-1  C03  0.020
 F7B  plan-1  C07  0.020
 F7B  plan-1  O01  0.020
 F7B  plan-2  C02  0.020
 F7B  plan-2  C06  0.020
 F7B  plan-2  C07  0.020
 F7B  plan-2  C08  0.020
 F7B  plan-2  C09  0.020
 F7B  plan-2  C11  0.020
 F7B  plan-2  C12  0.020
 F7B  plan-2  S05  0.020
 F7B  plan-2  CL1  0.020
 F7B  plan-2  H5   0.020
 F7B  plan-2  H6   0.020
 F7B  plan-2  H7   0.020

