# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 11 14:14:32 2020
#   Inital geometry file: a 75 line input string
#   Ligand name: 1-[2,2-bis(chloranyl)-1-(4-chlorophenyl)ethenyl]-4-chloranyl-benzene
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Clc1ccc(cc1)C(=C(Cl)Cl)c2ccc(Cl)cc2
#
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
 6WS  6WS  1-[2,2-bis(chloranyl)-1-(4-chlorophenyl)ethenyl]-4-chloranyl-benzene  ligand  26  18  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_6WS
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
 6WS  CL1  CL  CL    0  -0.122  -4.9816   2.3694   0.0507
 6WS  C02  C   CR6   0  -0.048  -3.5444   1.4039   0.0368
 6WS  C03  C   CR16  0  -0.197  -3.3320   0.4841   1.0516
 6WS  C04  C   CR16  0  -0.284  -2.1820  -0.2893   1.0323
 6WS  C05  C   CR6   0   0.046  -1.2445  -0.1474   0.0125
 6WS  C06  C   C     0   0.179   0.0088  -0.9353  -0.0061
 6WS  C07  C   CR6   0   0.046   1.2657  -0.1532  -0.0295
 6WS  C08  C   CR16  0  -0.283   1.4992   0.7955   0.9640
 6WS  C09  C   CR16  0  -0.194   2.6532   1.5616   0.9588
 6WS  C10  C   CR6   0  -0.048   3.5725   1.3875  -0.0647
 6WS  CL2  CL  CL    0  -0.122   5.0138   2.3466  -0.0855
 6WS  C12  C   CR16  0  -0.197   3.3540   0.4646  -1.0754
 6WS  C13  C   CR16  0  -0.284   2.2005  -0.3036  -1.0507
 6WS  C14  C   C     0  -0.169   0.0061  -2.2703  -0.0021
 6WS  CL3  CL  CL    0  -0.033   1.4356  -3.2204   0.0887
 6WS  CL4  CL  CL    0  -0.033  -1.4269  -3.2154  -0.0881
 6WS  C17  C   CR16  0  -0.282  -1.4717   0.7988  -0.9850
 6WS  C18  C   CR16  0  -0.194  -2.6222   1.5701  -0.9853
 6WS  H1   H   HCR6  0   0.285  -4.0498   0.3714   1.8523
 6WS  H2   H   HCR6  0   0.272  -2.0129  -0.9990   1.8312
 6WS  H3   H   HCR6  0   0.268   0.7769   0.9363   1.7578
 6WS  H4   H   HCR6  0   0.285   2.8295   2.2868   1.7411
 6WS  H5   H   HCR6  0   0.285   4.0697   0.3455  -1.8771
 6WS  H6   H   HCR6  0   0.272   2.0268  -1.0159  -1.8461
 6WS  H7   H   HCR6  0   0.267  -0.7474   0.9335  -1.7782
 6WS  H8   H   HCR6  0   0.285  -2.7932   2.2935  -1.7706

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
 6WS  CL3  C14  single    1.719  0.020  1.719
 6WS  CL4  C14  single    1.719  0.020  1.719
 6WS  C14  C06  double    1.335  0.020  1.335
 6WS  C06  C05  single    1.480  0.020  1.480
 6WS  C06  C07  single    1.481  0.020  1.481
 6WS  C05  C04  aromatic  1.393  0.020  1.393
 6WS  C05  C17  aromatic  1.393  0.020  1.393
 6WS  C04  C03  aromatic  1.386  0.020  1.386
 6WS  C08  C07  aromatic  1.393  0.020  1.393
 6WS  C08  C09  aromatic  1.385  0.020  1.385
 6WS  C17  C18  aromatic  1.385  0.020  1.385
 6WS  C03  C02  aromatic  1.386  0.020  1.386
 6WS  C07  C13  aromatic  1.393  0.020  1.393
 6WS  C18  C02  aromatic  1.387  0.020  1.387
 6WS  C02  CL1  single    1.731  0.020  1.731
 6WS  C09  C10  aromatic  1.387  0.020  1.387
 6WS  C13  C12  aromatic  1.386  0.020  1.386
 6WS  C10  C12  aromatic  1.386  0.020  1.386
 6WS  C10  CL2  single    1.731  0.020  1.731
 6WS  C03  H1   single    0.930  0.020  1.080
 6WS  C04  H2   single    0.930  0.020  1.080
 6WS  C08  H3   single    0.930  0.020  1.080
 6WS  C09  H4   single    0.930  0.020  1.080
 6WS  C12  H5   single    0.930  0.020  1.080
 6WS  C13  H6   single    0.930  0.020  1.080
 6WS  C17  H7   single    0.930  0.020  1.080
 6WS  C18  H8   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
 6WS  C18  C02  C03  121.15  3.000
 6WS  C18  C02  CL1  119.42  3.000
 6WS  C03  C02  CL1  119.43  3.000
 6WS  H1   C03  C04  120.19  3.000
 6WS  H1   C03  C02  120.64  3.000
 6WS  C04  C03  C02  119.16  3.000
 6WS  H2   C04  C05  120.16  3.000
 6WS  H2   C04  C03  119.04  3.000
 6WS  C05  C04  C03  120.79  3.000
 6WS  C17  C05  C06  119.37  3.000
 6WS  C17  C05  C04  118.92  3.000
 6WS  C06  C05  C04  121.66  3.000
 6WS  C14  C06  C07  122.00  3.000
 6WS  C07  C06  C05  115.96  3.000
 6WS  C14  C06  C05  122.04  3.000
 6WS  C13  C07  C08  118.94  3.000
 6WS  C13  C07  C06  121.63  3.000
 6WS  C08  C07  C06  119.38  3.000
 6WS  H3   C08  C09  119.13  3.000
 6WS  H3   C08  C07  119.98  3.000
 6WS  C09  C08  C07  120.90  3.000
 6WS  H4   C09  C10  120.67  3.000
 6WS  H4   C09  C08  120.27  3.000
 6WS  C10  C09  C08  119.05  3.000
 6WS  C12  C10  CL2  119.43  3.000
 6WS  CL2  C10  C09  119.42  3.000
 6WS  C12  C10  C09  121.15  3.000
 6WS  H5   C12  C13  120.20  3.000
 6WS  H5   C12  C10  120.64  3.000
 6WS  C13  C12  C10  119.16  3.000
 6WS  H6   C13  C12  119.04  3.000
 6WS  H6   C13  C07  120.17  3.000
 6WS  C12  C13  C07  120.79  3.000
 6WS  CL4  C14  CL3  113.08  3.000
 6WS  CL4  C14  C06  123.46  3.000
 6WS  CL3  C14  C06  123.46  3.000
 6WS  H7   C17  C18  119.10  3.000
 6WS  H7   C17  C05  119.99  3.000
 6WS  C18  C17  C05  120.91  3.000
 6WS  H8   C18  C17  120.27  3.000
 6WS  H8   C18  C02  120.68  3.000
 6WS  C17  C18  C02  119.05  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
 6WS  CONST_01  C05  C04  C03  C02     0.00   0.0  0
 6WS  CONST_02  C05  C17  C18  C02     0.00   0.0  0
 6WS  CONST_03  C17  C05  C04  C03     0.00   0.0  0
 6WS  CONST_04  C17  C18  C02  C03     0.00   0.0  0
 6WS  CONST_05  C18  C17  C05  C04     0.00   0.0  0
 6WS  CONST_06  C18  C02  C03  C04     0.00   0.0  0
 6WS  CONST_07  C10  C09  C08  C07     0.00   0.0  0
 6WS  CONST_08  C10  C12  C13  C07     0.00   0.0  0
 6WS  CONST_09  C12  C13  C07  C08     0.00   0.0  0
 6WS  CONST_10  C12  C10  C09  C08     0.00   0.0  0
 6WS  CONST_11  C13  C07  C08  C09     0.00   0.0  0
 6WS  CONST_12  C13  C12  C10  C09     0.00   0.0  0
 6WS  CONST_13  C04  C03  C02  CL1   180.00   0.0  0
 6WS  CONST_14  C17  C18  C02  CL1   180.00   0.0  0
 6WS  CONST_15  C06  C05  C04  C03   180.00   0.0  0
 6WS  CONST_16  C18  C17  C05  C06   180.00   0.0  0
 6WS  CONST_17  C09  C08  C07  C06   180.00   0.0  0
 6WS  CONST_18  C12  C13  C07  C06   180.00   0.0  0
 6WS  CONST_19  CL2  C10  C09  C08   180.00   0.0  0
 6WS  CONST_20  C13  C12  C10  CL2   180.00   0.0  0
 6WS  CONST_21  H2   C04  C03  C02   180.00   0.0  0
 6WS  CONST_22  H7   C17  C18  C02   180.00   0.0  0
 6WS  CONST_23  H8   C18  C02  C03   180.00   0.0  0
 6WS  CONST_24  H1   C03  C04  C05   180.00   0.0  0
 6WS  CONST_25  H4   C09  C08  C07   180.00   0.0  0
 6WS  CONST_26  H5   C12  C13  C07   180.00   0.0  0
 6WS  CONST_27  H6   C13  C07  C08   180.00   0.0  0
 6WS  CONST_28  H3   C08  C09  C10   180.00   0.0  0
 6WS  Var_01    C07  C06  C05  C04  -122.15  30.0  2
 6WS  Var_02    C08  C07  C06  C05    55.46  30.0  2
 6WS  Var_03    CL3  C14  C06  C05  -175.53   0.0  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
 6WS  plan-1  CL1  0.020
 6WS  plan-1  C02  0.020
 6WS  plan-1  C03  0.020
 6WS  plan-1  C04  0.020
 6WS  plan-1  C05  0.020
 6WS  plan-1  C06  0.020
 6WS  plan-1  C17  0.020
 6WS  plan-1  C18  0.020
 6WS  plan-1  H1   0.020
 6WS  plan-1  H2   0.020
 6WS  plan-1  H7   0.020
 6WS  plan-1  H8   0.020
 6WS  plan-2  C06  0.020
 6WS  plan-2  C07  0.020
 6WS  plan-2  C08  0.020
 6WS  plan-2  C09  0.020
 6WS  plan-2  C10  0.020
 6WS  plan-2  CL2  0.020
 6WS  plan-2  C12  0.020
 6WS  plan-2  C13  0.020
 6WS  plan-2  H3   0.020
 6WS  plan-2  H4   0.020
 6WS  plan-2  H5   0.020
 6WS  plan-2  H6   0.020
 6WS  plan-3  C05  0.020
 6WS  plan-3  C06  0.020
 6WS  plan-3  C07  0.020
 6WS  plan-3  C14  0.020
 6WS  plan-3  CL3  0.020
 6WS  plan-3  CL4  0.020

