# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 16 06:55:05 2020
#   Inital geometry file: a 69 line input string
#   Ligand name: 2,2'-sulfanediylbis(4,6-dichlorophenol)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1c(Cl)cc(Cl)cc1Sc2cc(Cl)cc(Cl)c2O
#
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
 B1T  B1T  2,2'-sulfanediylbis(4,6-dichlorophenol)  ligand  25  19  .  2022-09-16  2022-09-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_B1T
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
 B1T  OAA   O   OH1   0  -0.585   1.2543  -0.0426   2.4737
 B1T  CAP   C   CR6   0   0.500   1.8864   0.2131   1.3333
 B1T  CAN   C   CR6   0  -0.148   3.1195  -0.4000   1.1009
 B1T  CLAE  CL  CL    0  -0.081   3.7610  -1.4511   2.3060
 B1T  CAG   C   CR16  0  -0.164   3.8273  -0.1772  -0.0646
 B1T  CAL   C   CR6   0  -0.063   3.3041   0.6748  -1.0265
 B1T  CLAC  CL  CL    0  -0.112   4.1948   0.9597  -2.4810
 B1T  CAI   C   CR16  0  -0.160   2.0847   1.2950  -0.8341
 B1T  CAR   C   CR6   0  -0.334   1.3775   1.0566   0.3388
 B1T  SAK   S   S2    0   0.114  -0.1554   1.8807   0.6310
 B1T  CAS   C   CR6   0  -0.226  -1.3332   0.6746   0.0752
 B1T  CAJ   C   CR16  0  -0.171  -1.0001  -0.5327  -0.5142
 B1T  CAM   C   CR6   0  -0.063  -2.0096  -1.3957  -0.9135
 B1T  CLAD  CL  CL    0  -0.113  -1.5879  -2.9046  -1.6477
 B1T  CAH   C   CR16  0  -0.187  -3.3428  -1.0763  -0.7383
 B1T  CAO   C   CR6   0  -0.157  -3.6567   0.1380  -0.1491
 B1T  CLAF  CL  CL    0  -0.091  -5.3128   0.5740   0.0901
 B1T  CAQ   C   CR6   0   0.460  -2.6724   1.0290   0.2647
 B1T  OAB   O   OH1   0  -0.599  -2.9110   2.2112   0.8398
 B1T  HOAA  H   HOH1  0   0.484   0.4669   0.5195   2.5489
 B1T  HAG   H   HCR6  0   0.310   4.7810  -0.6632  -0.2169
 B1T  HAI   H   HCR6  0   0.305   1.6730   1.9569  -1.5835
 B1T  HAJ   H   HCR6  0   0.290   0.0338  -0.8061  -0.6709
 B1T  HAH   H   HCR6  0   0.307  -4.1282  -1.7509  -1.0490
 B1T  HOAB  H   HOH1  0   0.482  -3.8565   2.4063   0.8864

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
 B1T  OAA   CAP   single    1.329  0.020  1.329
 B1T  OAA   HOAA  single    0.850  0.020  0.980
 B1T  CAR   CAP   aromatic  1.400  0.020  1.400
 B1T  CAP   CAN   aromatic  1.397  0.020  1.397
 B1T  CAN   CAG   aromatic  1.382  0.020  1.382
 B1T  CAN   CLAE  single    1.723  0.020  1.723
 B1T  CAL   CAG   aromatic  1.387  0.020  1.387
 B1T  CAG   HAG   single    0.930  0.020  1.080
 B1T  CAI   CAL   aromatic  1.381  0.020  1.381
 B1T  CAL   CLAC  single    1.729  0.020  1.729
 B1T  CAR   CAI   aromatic  1.390  0.020  1.390
 B1T  CAI   HAI   single    0.930  0.020  1.080
 B1T  SAK   CAR   single    1.765  0.020  1.765
 B1T  SAK   CAS   single    1.775  0.020  1.775
 B1T  CAJ   CAS   aromatic  1.384  0.020  1.384
 B1T  CAS   CAQ   aromatic  1.398  0.020  1.398
 B1T  CAJ   CAM   aromatic  1.387  0.020  1.387
 B1T  CAJ   HAJ   single    0.930  0.020  1.080
 B1T  CLAD  CAM   single    1.730  0.020  1.730
 B1T  CAM   CAH   aromatic  1.382  0.020  1.382
 B1T  CAH   CAO   aromatic  1.386  0.020  1.386
 B1T  CAH   HAH   single    0.930  0.020  1.080
 B1T  CAQ   CAO   aromatic  1.391  0.020  1.391
 B1T  CAO   CLAF  single    1.729  0.020  1.729
 B1T  CAQ   OAB   single    1.336  0.020  1.336
 B1T  OAB   HOAB  single    0.850  0.020  0.980

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
 B1T  HOAA  OAA  CAP   109.94  3.000
 B1T  CAR   CAP  CAN   117.86  3.000
 B1T  CAN   CAP  OAA   118.58  3.000
 B1T  CAR   CAP  OAA   123.55  3.000
 B1T  CAG   CAN  CLAE  119.84  3.000
 B1T  CLAE  CAN  CAP   118.70  3.000
 B1T  CAG   CAN  CAP   121.46  3.000
 B1T  HAG   CAG  CAL   120.73  3.000
 B1T  HAG   CAG  CAN   119.89  3.000
 B1T  CAL   CAG  CAN   119.38  3.000
 B1T  CAI   CAL  CLAC  119.86  3.000
 B1T  CLAC  CAL  CAG   119.35  3.000
 B1T  CAI   CAL  CAG   120.80  3.000
 B1T  HAI   CAI  CAR   119.73  3.000
 B1T  HAI   CAI  CAL   120.95  3.000
 B1T  CAR   CAI  CAL   119.31  3.000
 B1T  SAK   CAR  CAI   120.10  3.000
 B1T  SAK   CAR  CAP   118.66  3.000
 B1T  CAI   CAR  CAP   121.18  3.000
 B1T  CAS   SAK  CAR   101.96  3.000
 B1T  CAQ   CAS  CAJ   120.62  3.000
 B1T  CAQ   CAS  SAK   114.89  3.000
 B1T  CAJ   CAS  SAK   124.49  3.000
 B1T  HAJ   CAJ  CAM   119.82  3.000
 B1T  HAJ   CAJ  CAS   120.83  3.000
 B1T  CAM   CAJ  CAS   119.35  3.000
 B1T  CAH   CAM  CLAD  119.37  3.000
 B1T  CAH   CAM  CAJ   121.46  3.000
 B1T  CLAD  CAM  CAJ   119.17  3.000
 B1T  HAH   CAH  CAO   120.30  3.000
 B1T  HAH   CAH  CAM   121.35  3.000
 B1T  CAO   CAH  CAM   118.35  3.000
 B1T  CAQ   CAO  CLAF  118.37  3.000
 B1T  CLAF  CAO  CAH   119.78  3.000
 B1T  CAQ   CAO  CAH   121.85  3.000
 B1T  OAB   CAQ  CAO   124.65  3.000
 B1T  OAB   CAQ  CAS   116.98  3.000
 B1T  CAO   CAQ  CAS   118.37  3.000
 B1T  HOAB  OAB  CAQ   111.97  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
 B1T  CONST_01  CAL   CAI  CAR  CAP     0.00   0.0  0
 B1T  CONST_02  CAL   CAG  CAN  CAP     0.00   0.0  0
 B1T  CONST_03  CAI   CAR  CAP  CAN     0.00   0.0  0
 B1T  CONST_04  CAI   CAL  CAG  CAN     0.00   0.0  0
 B1T  CONST_05  CAR   CAP  CAN  CAG     0.00   0.0  0
 B1T  CONST_06  CAR   CAI  CAL  CAG     0.00   0.0  0
 B1T  CONST_07  CAH   CAM  CAJ  CAS     0.00   0.0  0
 B1T  CONST_08  CAH   CAO  CAQ  CAS     0.00   0.0  0
 B1T  CONST_09  CAO   CAQ  CAS  CAJ     0.00   0.0  0
 B1T  CONST_10  CAO   CAH  CAM  CAJ     0.00   0.0  0
 B1T  CONST_11  CAQ   CAS  CAJ  CAM     0.00   0.0  0
 B1T  CONST_12  CAQ   CAO  CAH  CAM     0.00   0.0  0
 B1T  CONST_13  CAI   CAR  CAP  OAA   180.00   0.0  0
 B1T  CONST_14  CAG   CAN  CAP  OAA   180.00   0.0  0
 B1T  CONST_15  SAK   CAR  CAP  CAN   180.00   0.0  0
 B1T  CONST_16  CLAC  CAL  CAG  CAN   180.00   0.0  0
 B1T  CONST_17  CAR   CAP  CAN  CLAE  180.00   0.0  0
 B1T  CONST_18  CAL   CAG  CAN  CLAE  180.00   0.0  0
 B1T  CONST_19  SAK   CAR  CAI  CAL   180.00   0.0  0
 B1T  CONST_20  CAR   CAI  CAL  CLAC  180.00   0.0  0
 B1T  CONST_21  CAM   CAJ  CAS  SAK   180.00   0.0  0
 B1T  CONST_22  CAO   CAQ  CAS  SAK   180.00   0.0  0
 B1T  CONST_23  CLAD  CAM  CAJ  CAS   180.00   0.0  0
 B1T  CONST_24  CLAF  CAO  CAQ  CAS   180.00   0.0  0
 B1T  CONST_25  OAB   CAQ  CAS  CAJ   180.00   0.0  0
 B1T  CONST_26  CLAF  CAO  CAH  CAM   180.00   0.0  0
 B1T  CONST_27  CAO   CAH  CAM  CLAD  180.00   0.0  0
 B1T  CONST_28  OAB   CAQ  CAO  CAH   180.00   0.0  0
 B1T  CONST_29  HAI   CAI  CAR  CAP   180.00   0.0  0
 B1T  CONST_30  HAG   CAG  CAN  CAP   180.00   0.0  0
 B1T  CONST_31  HAH   CAH  CAM  CAJ   180.00   0.0  0
 B1T  CONST_32  HAJ   CAJ  CAM  CAH   180.00   0.0  0
 B1T  Var_01    CAJ   CAS  SAK  CAR    -4.15  30.0  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
 B1T  plan-1  OAA   0.020
 B1T  plan-1  CAP   0.020
 B1T  plan-1  CAN   0.020
 B1T  plan-1  CLAE  0.020
 B1T  plan-1  CAG   0.020
 B1T  plan-1  CAL   0.020
 B1T  plan-1  CLAC  0.020
 B1T  plan-1  CAI   0.020
 B1T  plan-1  CAR   0.020
 B1T  plan-1  SAK   0.020
 B1T  plan-1  HAG   0.020
 B1T  plan-1  HAI   0.020
 B1T  plan-2  SAK   0.020
 B1T  plan-2  CAS   0.020
 B1T  plan-2  CAJ   0.020
 B1T  plan-2  CAM   0.020
 B1T  plan-2  CLAD  0.020
 B1T  plan-2  CAH   0.020
 B1T  plan-2  CAO   0.020
 B1T  plan-2  CLAF  0.020
 B1T  plan-2  CAQ   0.020
 B1T  plan-2  OAB   0.020
 B1T  plan-2  HAJ   0.020
 B1T  plan-2  HAH   0.020

