# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Jul 22 22:12:21 2021
#   Inital geometry file: a 64 line input string
#   Ligand name: (1~{S},2~{R},8~{S},9~{R})-1,9,10,11,12,12-hexakis(chloranyl)-4,6-dioxa-5$l^{4}-thiatricyclo[7.2.1.0^{2,8}]dodec-10-ene 5-oxide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: ClC1=C(Cl)[C@]2(Cl)[C@@H]3CO[S@](=O)OC[C@@H]3[C@@]1(Cl)C2(Cl)Cl
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 S68  S68  '(1~{S},2~{R},8~{S},9~{R})-1,9,10,11,12,12-hexakis(chloranyl)-4,6-dioxa-5$l^{4}-thiatricyclo[7.2.1.0^{2,8}]dodec-10-ene 5-oxide'  ligand  25  19  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_S68
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
 S68  CAH  C   CH2   0  -0.212   8.6066  74.6383  -4.2318
 S68  CAI  C   CH2   0  -0.209   9.0019  73.9164  -1.3922
 S68  CAL  C   C     0   0.098  10.2278  72.1660  -4.2204
 S68  CAM  C   C     0   0.098  10.4079  71.8509  -2.9419
 S68  CAN  C   CH1   0  -0.218  10.0353  74.5823  -3.7185
 S68  CAO  C   CH1   0  -0.219  10.2450  74.2093  -2.2154
 S68  CAQ  C   CT    0  -0.135  12.0924  73.3636  -3.4974
 S68  CAR  C   CT    0  -0.158  10.8872  73.5115  -4.4493
 S68  CAS  C   CT    0  -0.158  11.1902  72.9826  -2.3062
 S68  OAJ  O   O2    0  -0.588   7.9203  75.7365  -3.6175
 S68  OAK  O   O2    0  -0.587   8.2462  75.1198  -1.2133
 S68  SAP  S   S3    0   1.257   7.0472  75.4799  -2.2617
 S68  CL1  CL  CL    0  -0.023   9.3524  71.3271  -5.3934
 S68  CL2  CL  CL    0  -0.022   9.8178  70.5160  -2.0960
 S68  CL3  CL  CL    0   0.023  13.0089  74.8447  -3.2599
 S68  CL4  CL  CL    0   0.023  13.2170  72.0939  -3.9692
 S68  CL5  CL  CL    0  -0.016  11.2778  73.8835  -6.1097
 S68  CL6  CL  CL    0  -0.016  12.0245  72.5804  -0.8259
 S68  H1   H   HCH2  0   0.292   8.6065  74.8489  -5.3010
 S68  H2   H   HCH2  0   0.255   8.0538  73.7078  -4.0840
 S68  H3   H   HCH2  0   0.255   8.3805  73.1283  -1.8236
 S68  H4   H   HCH2  0   0.291   9.2875  73.5942  -0.3911
 S68  H5   H   HCH1  0   0.326  10.4824  75.5599  -3.9059
 S68  H6   H   HCH1  0   0.326  10.7841  75.0203  -1.7229
 S68  OAA  O   O     0  -0.681   6.2681  74.2573  -2.4699

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
 S68  CL5  CAR  single  1.746  0.020  1.746
 S68  CL1  CAL  single  1.687  0.020  1.687
 S68  CAR  CAL  single  1.516  0.020  1.516
 S68  CAR  CAN  single  1.551  0.020  1.551
 S68  CAR  CAQ  single  1.543  0.020  1.543
 S68  CAH  CAN  single  1.519  0.020  1.519
 S68  CAH  OAJ  single  1.433  0.020  1.433
 S68  CAL  CAM  double  1.329  0.020  1.329
 S68  CL4  CAQ  single  1.761  0.020  1.761
 S68  CAN  CAO  single  1.563  0.020  1.563
 S68  OAJ  SAP  single  1.633  0.020  1.633
 S68  CAQ  CL3  single  1.758  0.020  1.758
 S68  CAQ  CAS  single  1.542  0.020  1.542
 S68  CAM  CAS  single  1.516  0.020  1.516
 S68  CAM  CL2  single  1.687  0.020  1.687
 S68  CAS  CAO  single  1.551  0.020  1.551
 S68  CAS  CL6  single  1.746  0.020  1.746
 S68  SAP  OAA  double  1.465  0.020  1.465
 S68  SAP  OAK  single  1.633  0.020  1.633
 S68  CAO  CAI  single  1.519  0.020  1.519
 S68  CAI  OAK  single  1.432  0.020  1.432
 S68  CAH  H1   single  0.970  0.020  1.090
 S68  CAH  H2   single  0.970  0.020  1.090
 S68  CAI  H3   single  0.970  0.020  1.090
 S68  CAI  H4   single  0.970  0.020  1.090
 S68  CAN  H5   single  0.970  0.020  1.090
 S68  CAO  H6   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
 S68  H2   CAH  H1   107.29  3.000
 S68  H2   CAH  OAJ  110.64  3.000
 S68  H1   CAH  OAJ  105.81  3.000
 S68  H2   CAH  CAN  113.50  3.000
 S68  H1   CAH  CAN  109.79  3.000
 S68  OAJ  CAH  CAN  109.50  3.000
 S68  H4   CAI  H3   107.37  3.000
 S68  H4   CAI  OAK  105.78  3.000
 S68  H3   CAI  OAK  110.81  3.000
 S68  H4   CAI  CAO  109.89  3.000
 S68  H3   CAI  CAO  112.99  3.000
 S68  OAK  CAI  CAO  109.72  3.000
 S68  CL1  CAL  CAR  124.20  3.000
 S68  CAR  CAL  CAM  107.26  3.000
 S68  CL1  CAL  CAM  128.41  3.000
 S68  CL2  CAM  CAS  124.13  3.000
 S68  CL2  CAM  CAL  128.51  3.000
 S68  CAS  CAM  CAL  107.24  3.000
 S68  H5   CAN  CAR  108.21  3.000
 S68  H5   CAN  CAO  108.90  3.000
 S68  CAR  CAN  CAO  102.39  3.000
 S68  H5   CAN  CAH  107.12  3.000
 S68  CAO  CAN  CAH  117.38  3.000
 S68  CAR  CAN  CAH  112.51  3.000
 S68  H6   CAO  CAS  108.25  3.000
 S68  H6   CAO  CAN  108.85  3.000
 S68  CAS  CAO  CAN  102.37  3.000
 S68  H6   CAO  CAI  107.63  3.000
 S68  CAS  CAO  CAI  112.19  3.000
 S68  CAN  CAO  CAI  117.21  3.000
 S68  CL4  CAQ  CL3  108.11  3.000
 S68  CL3  CAQ  CAS  114.13  3.000
 S68  CL4  CAQ  CAS  113.74  3.000
 S68  CAS  CAQ  CAR   92.48  3.000
 S68  CL3  CAQ  CAR  114.20  3.000
 S68  CL4  CAQ  CAR  113.75  3.000
 S68  CL5  CAR  CAQ  115.62  3.000
 S68  CAQ  CAR  CAN  101.80  3.000
 S68  CL5  CAR  CAN  115.08  3.000
 S68  CAQ  CAR  CAL   99.30  3.000
 S68  CAN  CAR  CAL  107.62  3.000
 S68  CL5  CAR  CAL  115.47  3.000
 S68  CL6  CAS  CAQ  115.61  3.000
 S68  CL6  CAS  CAO  115.07  3.000
 S68  CAQ  CAS  CAO  101.90  3.000
 S68  CL6  CAS  CAM  115.48  3.000
 S68  CAO  CAS  CAM  107.49  3.000
 S68  CAQ  CAS  CAM   99.35  3.000
 S68  SAP  OAJ  CAH  119.44  3.000
 S68  SAP  OAK  CAI  119.51  3.000
 S68  OAK  SAP  OAJ  100.09  3.000
 S68  OAK  SAP  OAA  107.32  3.000
 S68  OAJ  SAP  OAA  107.31  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
 S68  Var_01  CAS  CAM  CAL  CAR  -0.05  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
 S68  chir_01  CAN  CAR  CAH  CAO  negativ
 S68  chir_02  CAO  CAN  CAS  CAI  positiv
 S68  chir_03  CAR  CAL  CAN  CAQ  negativ
 S68  chir_04  CAS  CAQ  CAM  CAO  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
 S68  plan-1  OAJ  0.020
 S68  plan-1  OAK  0.020
 S68  plan-1  SAP  0.020
 S68  plan-1  OAA  0.020

