# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 28 11:55:10 2020
#   Inital geometry file: a 93 line input string
#   Ligand name: 2,2',5,5'-tetrachloro-4,4'-bis(methylsulfonyl)biphenyl
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[S](=O)(=O)c1cc(Cl)c(cc1Cl)c2cc(Cl)c(cc2Cl)[S](C)(=O)=O
#
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
 PCB  PCB  2,2',5,5'-tetrachloro-4,4'-bis(methylsulfonyl)biphenyl  ligand  34  24  .  2021-08-19  2021-08-19  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_PCB
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
 PCB  C1    C   CR6   0   0.133   0.0066  -0.0447   0.7272
 PCB  C2    C   CR6   0  -0.076  -0.9312  -0.7912   1.4331
 PCB  CL2   CL  CL    0  -0.084  -2.1404  -1.6757   0.5866
 PCB  C3    C   CR16  0  -0.185  -0.9014  -0.8454   2.8147
 PCB  C4    C   CR6   0  -0.153   0.0756  -0.1501   3.5104
 PCB  C5    C   CR6   0  -0.003   1.0264   0.5917   2.8169
 PCB  CL5   CL  CL    0  -0.074   2.2841   1.4511   3.6171
 PCB  C6    C   CR16  0  -0.229   0.9885   0.6362   1.4331
 PCB  S     S   S     0   1.222   0.0031  -0.2192   5.3002
 PCB  O1    O   OS    0  -0.653  -1.1997  -0.9715   5.6414
 PCB  O2    O   OS    0  -0.649   0.1468   1.1334   5.8196
 PCB  CM    C   CH3   0  -0.788   1.4125  -1.1958   5.7581
 PCB  C1'   C   CR6   0   0.133  -0.0032   0.0209  -0.7498
 PCB  C2'   C   CR6   0  -0.075  -0.9526   0.7645  -1.4432
 PCB  CL2'  CL  CL    0  -0.084  -2.1541   1.6441  -0.5808
 PCB  C3'   C   CR16  0  -0.184  -0.9398   0.8205  -2.8250
 PCB  C4'   C   CR6   0  -0.153   0.0312   0.1297  -3.5335
 PCB  C5'   C   CR6   0  -0.003   0.9926  -0.6102  -2.8526
 PCB  CL5'  CL  CL    0  -0.074   2.2423  -1.4657  -3.6694
 PCB  C6'   C   CR16  0  -0.229   0.9721  -0.6561  -1.4685
 PCB  S'    S   S     0   1.222  -0.0619   0.2032  -5.3223
 PCB  O1'   O   OS    0  -0.649   0.0791  -1.1476  -5.8471
 PCB  O2'   O   OS    0  -0.653  -1.2701   0.9537  -5.6477
 PCB  CM'   C   CH3   0  -0.788   1.3400   1.1844  -5.7930
 PCB  H3    H   HCR6  0   0.318  -1.6390  -1.4298   3.3458
 PCB  H6    H   HCR6  0   0.305   1.7279   1.2132   0.8942
 PCB  HM1   H   HCH3  0   0.321   1.4092  -1.2593   6.8460
 PCB  HM2   H   HCH3  0   0.304   1.3088  -2.1882   5.3259
 PCB  HM3   H   HCH3  0   0.291   2.3296  -0.7223   5.4193
 PCB  H3'   H   HCR6  0   0.317  -1.6858   1.4035  -3.3464
 PCB  H6'   H   HCR6  0   0.305   1.7201  -1.2311  -0.9394
 PCB  HM'1  H   HCH3  0   0.321   1.3218   1.2545  -6.8804
 PCB  HM'2  H   HCH3  0   0.304   1.2416   2.1739  -5.3534
 PCB  HM'3  H   HCH3  0   0.291   2.2619   0.7094  -5.4693

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
 PCB  C1   C2    aromatic  1.391  0.020  1.391
 PCB  C1   C6    aromatic  1.388  0.020  1.388
 PCB  C1   C1'   single    1.478  0.020  1.478
 PCB  C2   CL2   single    1.721  0.020  1.721
 PCB  C2   C3    aromatic  1.383  0.020  1.383
 PCB  C3   C4    aromatic  1.386  0.020  1.386
 PCB  C3   H3    single    0.930  0.020  1.080
 PCB  C4   C5    aromatic  1.391  0.020  1.391
 PCB  C4   S     single    1.793  0.020  1.793
 PCB  C5   CL5   single    1.721  0.020  1.721
 PCB  C5   C6    aromatic  1.385  0.020  1.385
 PCB  C6   H6    single    0.930  0.020  1.080
 PCB  S    O1    double    1.459  0.020  1.459
 PCB  S    O2    double    1.456  0.020  1.456
 PCB  S    CM    single    1.775  0.020  1.775
 PCB  CM   HM1   single    0.970  0.020  1.090
 PCB  CM   HM2   single    0.970  0.020  1.090
 PCB  CM   HM3   single    0.970  0.020  1.090
 PCB  C1'  C2'   aromatic  1.391  0.020  1.391
 PCB  C1'  C6'   aromatic  1.388  0.020  1.388
 PCB  C2'  CL2'  single    1.721  0.020  1.721
 PCB  C2'  C3'   aromatic  1.383  0.020  1.383
 PCB  C3'  C4'   aromatic  1.386  0.020  1.386
 PCB  C3'  H3'   single    0.930  0.020  1.080
 PCB  C4'  C5'   aromatic  1.391  0.020  1.391
 PCB  C4'  S'    single    1.793  0.020  1.793
 PCB  C5'  CL5'  single    1.721  0.020  1.721
 PCB  C5'  C6'   aromatic  1.385  0.020  1.385
 PCB  C6'  H6'   single    0.930  0.020  1.080
 PCB  S'   O1'   double    1.456  0.020  1.456
 PCB  S'   O2'   double    1.459  0.020  1.459
 PCB  S'   CM'   single    1.775  0.020  1.775
 PCB  CM'  HM'1  single    0.970  0.020  1.090
 PCB  CM'  HM'2  single    0.970  0.020  1.090
 PCB  CM'  HM'3  single    0.970  0.020  1.090

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
 PCB  C1'   C1   C6    119.41  3.000
 PCB  C1'   C1   C2    121.75  3.000
 PCB  C6    C1   C2    118.83  3.000
 PCB  C3    C2   CL2   119.11  3.000
 PCB  C3    C2   C1    120.89  3.000
 PCB  CL2   C2   C1    120.00  3.000
 PCB  H3    C3   C4    120.37  3.000
 PCB  H3    C3   C2    119.83  3.000
 PCB  C4    C3   C2    119.80  3.000
 PCB  S     C4   C5    123.09  3.000
 PCB  S     C4   C3    116.95  3.000
 PCB  C5    C4   C3    119.93  3.000
 PCB  C6    C5   CL5   117.95  3.000
 PCB  C6    C5   C4    119.77  3.000
 PCB  CL5   C5   C4    122.28  3.000
 PCB  H6    C6   C5    119.75  3.000
 PCB  H6    C6   C1    119.47  3.000
 PCB  C5    C6   C1    120.79  3.000
 PCB  CM    S    O2    109.93  3.000
 PCB  CM    S    O1    108.10  3.000
 PCB  O2    S    O1    118.48  3.000
 PCB  CM    S    C4    104.28  3.000
 PCB  O2    S    C4    108.44  3.000
 PCB  O1    S    C4    106.66  3.000
 PCB  HM3   CM   HM2   110.76  3.000
 PCB  HM3   CM   HM1   109.83  3.000
 PCB  HM2   CM   HM1   110.08  3.000
 PCB  HM3   CM   S     110.49  3.000
 PCB  HM2   CM   S     108.90  3.000
 PCB  HM1   CM   S     106.69  3.000
 PCB  C6'   C1'  C2'   118.83  3.000
 PCB  C6'   C1'  C1    119.41  3.000
 PCB  C2'   C1'  C1    121.75  3.000
 PCB  C3'   C2'  CL2'  119.11  3.000
 PCB  C3'   C2'  C1'   120.89  3.000
 PCB  CL2'  C2'  C1'   120.00  3.000
 PCB  H3'   C3'  C4'   120.37  3.000
 PCB  H3'   C3'  C2'   119.83  3.000
 PCB  C4'   C3'  C2'   119.80  3.000
 PCB  S'    C4'  C5'   123.10  3.000
 PCB  S'    C4'  C3'   116.94  3.000
 PCB  C5'   C4'  C3'   119.93  3.000
 PCB  C6'   C5'  CL5'  117.95  3.000
 PCB  C6'   C5'  C4'   119.77  3.000
 PCB  CL5'  C5'  C4'   122.28  3.000
 PCB  H6'   C6'  C5'   119.75  3.000
 PCB  H6'   C6'  C1'   119.47  3.000
 PCB  C5'   C6'  C1'   120.78  3.000
 PCB  CM'   S'   O2'   108.09  3.000
 PCB  CM'   S'   O1'   109.93  3.000
 PCB  O2'   S'   O1'   118.49  3.000
 PCB  CM'   S'   C4'   104.26  3.000
 PCB  O2'   S'   C4'   106.66  3.000
 PCB  O1'   S'   C4'   108.45  3.000
 PCB  HM'3  CM'  HM'2  110.74  3.000
 PCB  HM'3  CM'  HM'1  109.85  3.000
 PCB  HM'2  CM'  HM'1  110.09  3.000
 PCB  HM'3  CM'  S'    110.46  3.000
 PCB  HM'2  CM'  S'    108.93  3.000
 PCB  HM'1  CM'  S'    106.68  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
 PCB  CONST_01  C4    C3   C2   C1       0.00   0.0  0
 PCB  CONST_02  C4    C5   C6   C1       0.00   0.0  0
 PCB  CONST_03  C3'   C2'  C1'  C1     180.00   0.0  0
 PCB  CONST_04  C5'   C6'  C1'  C1     180.00   0.0  0
 PCB  CONST_05  C5    C6   C1   C2       0.00   0.0  0
 PCB  CONST_08  C5    C4   C3   C2       0.00   0.0  0
 PCB  CONST_09  C6    C1   C2   C3       0.00   0.0  0
 PCB  CONST_10  C1'   C1   C2   C3     180.00   0.0  0
 PCB  CONST_11  C6    C5   C4   C3       0.00   0.0  0
 PCB  CONST_12  C1'   C1   C6   C5     180.00   0.0  0
 PCB  CONST_15  C4'   C3'  C2'  C1'      0.00   0.0  0
 PCB  CONST_16  C4'   C5'  C6'  C1'      0.00   0.0  0
 PCB  CONST_17  C5'   C6'  C1'  C2'      0.00   0.0  0
 PCB  CONST_18  C5'   C4'  C3'  C2'      0.00   0.0  0
 PCB  CONST_19  C6'   C1'  C2'  C3'      0.00   0.0  0
 PCB  CONST_20  C6'   C5'  C4'  C3'      0.00   0.0  0
 PCB  CONST_21  CL5   C5   C6   C1     180.00   0.0  0
 PCB  CONST_22  CL2'  C2'  C1'  C1       0.00   0.0  0
 PCB  CONST_23  S     C4   C3   C2     180.00   0.0  0
 PCB  CONST_24  C6    C1   C2   CL2    180.00   0.0  0
 PCB  CONST_25  C1'   C1   C2   CL2      0.00   0.0  0
 PCB  CONST_26  C4    C3   C2   CL2    180.00   0.0  0
 PCB  CONST_27  CL5   C5   C4   C3     180.00   0.0  0
 PCB  CONST_28  S     C4   C5   C6     180.00   0.0  0
 PCB  CONST_29  CL5'  C5'  C6'  C1'    180.00   0.0  0
 PCB  CONST_30  S'    C4'  C3'  C2'    180.00   0.0  0
 PCB  CONST_31  C6'   C1'  C2'  CL2'   180.00   0.0  0
 PCB  CONST_32  C4'   C3'  C2'  CL2'   180.00   0.0  0
 PCB  CONST_33  CL5'  C5'  C4'  C3'    180.00   0.0  0
 PCB  CONST_34  S'    C4'  C5'  C6'    180.00   0.0  0
 PCB  CONST_35  H3    C3   C2   C1     180.00   0.0  0
 PCB  CONST_36  H6'   C6'  C1'  C1       0.00   0.0  0
 PCB  CONST_37  H6    C6   C1   C2     180.00   0.0  0
 PCB  CONST_38  H3'   C3'  C2'  C1'    180.00   0.0  0
 PCB  Var_01    O1    S    C4   C3      -3.84  30.0  2
 PCB  Var_02    O1'   S'   C4'  C3'   -132.46  30.0  2
 PCB  Var_03    HM1   CM   S    C4     179.73  30.0  3
 PCB  Var_04    HM'1  CM'  S'   C4'    179.98  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
 PCB  plan-1  C1    0.020
 PCB  plan-1  C2    0.020
 PCB  plan-1  CL2   0.020
 PCB  plan-1  C3    0.020
 PCB  plan-1  C4    0.020
 PCB  plan-1  C5    0.020
 PCB  plan-1  CL5   0.020
 PCB  plan-1  C6    0.020
 PCB  plan-1  S     0.020
 PCB  plan-1  C1'   0.020
 PCB  plan-1  H3    0.020
 PCB  plan-1  H6    0.020
 PCB  plan-2  C1    0.020
 PCB  plan-2  C1'   0.020
 PCB  plan-2  C2'   0.020
 PCB  plan-2  CL2'  0.020
 PCB  plan-2  C3'   0.020
 PCB  plan-2  C4'   0.020
 PCB  plan-2  C5'   0.020
 PCB  plan-2  CL5'  0.020
 PCB  plan-2  C6'   0.020
 PCB  plan-2  S'    0.020
 PCB  plan-2  H3'   0.020
 PCB  plan-2  H6'   0.020

