# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Jul 22 20:47:34 2021
#   Inital geometry file: a 59 line input string
#   Ligand name: (1~{S},2~{R},3~{S},4~{R},6~{R},7~{R})-1,3,4,7,8,9,10,10-octakis(chloranyl)tricyclo[5.2.1.0^{2,6}]dec-8-ene
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cl[C@@H]1C[C@@H]2[C@H]([C@@H]1Cl)[C@]3(Cl)C(=C(Cl)[C@@]2(Cl)C3(Cl)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
 S6E  S6E  (1~{S},2~{R},3~{S},4~{R},6~{R},7~{R})-1,3,4,7,8,9,10,10-octakis(chloranyl)tricyclo[5.2.1.0^{2,6}]dec-8-ene  ligand  24  18  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_S6E
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
 S6E  C01  C   CR16  0  -0.198   9.8911  74.6292  -4.1161
 S6E  C02  C   CH2   0  -0.437   9.4399  73.4957  -5.0431
 S6E  C03  C   CH1   0  -0.281  10.5129  72.4339  -4.8545
 S6E  CL1  CL  CL    0  -0.128  12.0070  72.9149  -5.7319
 S6E  C05  C   CH1   0  -0.274  10.7446  72.4719  -3.3488
 S6E  CL2  CL  CL    0  -0.093  12.1997  71.6121  -2.7989
 S6E  C07  C   CR16  0  -0.187  10.7630  73.9598  -3.0121
 S6E  C08  C   CR6   0  -0.139  10.0702  74.4081  -1.7050
 S6E  CL3  CL  CL    0  -0.023  11.0292  74.2450  -0.2556
 S6E  C10  C   CR6   0   0.081   8.6995  73.7657  -1.6532
 S6E  CL4  CL  CL    0  -0.020   8.2886  72.4930  -0.6231
 S6E  C12  C   CR6   0   0.093   7.9550  74.3358  -2.5952
 S6E  CL5  CL  CL    0  -0.022   6.3716  73.9609  -3.0425
 S6E  C14  C   CR6   0  -0.146   8.8160  75.3698  -3.2905
 S6E  CL6  CL  CL    0  -0.027   7.9416  76.6097  -4.1545
 S6E  C16  C   CT    0  -0.130   9.6459  75.8502  -2.0755
 S6E  CL7  CL  CL    0   0.018  10.9908  76.9036  -2.4957
 S6E  CL8  CL  CL    0   0.019   8.6929  76.6519  -0.8309
 S6E  H1   H   HCR6  0   0.325  10.4755  75.3588  -4.6747
 S6E  H2   H   HCH2  0   0.302   9.3373  73.8095  -6.0795
 S6E  H3   H   HCH2  0   0.272   8.4836  73.0622  -4.7426
 S6E  H4   H   HCH1  0   0.338  10.2322  71.4481  -5.2174
 S6E  H5   H   HCH1  0   0.324   9.9016  71.9502  -2.8927
 S6E  H6   H   HCR6  0   0.333  11.7853  74.3354  -3.0345

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
 S6E  CL1  C03  single  1.798  0.020  1.798
 S6E  C02  C03  single  1.521  0.020  1.521
 S6E  C02  C01  single  1.532  0.020  1.532
 S6E  C03  C05  single  1.524  0.020  1.524
 S6E  CL6  C14  single  1.746  0.020  1.746
 S6E  C01  C14  single  1.545  0.020  1.545
 S6E  C01  C07  single  1.558  0.020  1.558
 S6E  C05  C07  single  1.526  0.020  1.526
 S6E  C05  CL2  single  1.777  0.020  1.777
 S6E  C14  C12  single  1.515  0.020  1.515
 S6E  C14  C16  single  1.548  0.020  1.548
 S6E  C07  C08  single  1.546  0.020  1.546
 S6E  CL5  C12  single  1.688  0.020  1.688
 S6E  C12  C10  double  1.329  0.020  1.329
 S6E  CL7  C16  single  1.759  0.020  1.759
 S6E  C16  C08  single  1.548  0.020  1.548
 S6E  C16  CL8  single  1.761  0.020  1.761
 S6E  C08  C10  single  1.515  0.020  1.515
 S6E  C08  CL3  single  1.746  0.020  1.746
 S6E  C10  CL4  single  1.688  0.020  1.688
 S6E  C01  H1   single  0.970  0.020  1.090
 S6E  C02  H2   single  0.970  0.020  1.090
 S6E  C02  H3   single  0.970  0.020  1.090
 S6E  C03  H4   single  0.970  0.020  1.090
 S6E  C05  H5   single  0.970  0.020  1.090
 S6E  C07  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
 S6E  H1   C01  C14  109.05  3.000
 S6E  H1   C01  C07  110.55  3.000
 S6E  C14  C01  C07  102.52  3.000
 S6E  H1   C01  C02  110.08  3.000
 S6E  C07  C01  C02  106.00  3.000
 S6E  C14  C01  C02  118.24  3.000
 S6E  H3   C02  H2   107.10  3.000
 S6E  H3   C02  C03  107.84  3.000
 S6E  H2   C02  C03  112.70  3.000
 S6E  H3   C02  C01  112.64  3.000
 S6E  H2   C02  C01  113.01  3.000
 S6E  C03  C02  C01  103.52  3.000
 S6E  H4   C03  C05  113.05  3.000
 S6E  H4   C03  CL1  107.11  3.000
 S6E  C05  C03  CL1  110.44  3.000
 S6E  H4   C03  C02  114.16  3.000
 S6E  C05  C03  C02  102.26  3.000
 S6E  CL1  C03  C02  109.81  3.000
 S6E  H5   C05  C07  112.54  3.000
 S6E  H5   C05  CL2  105.78  3.000
 S6E  C07  C05  CL2  113.18  3.000
 S6E  H5   C05  C03  106.47  3.000
 S6E  CL2  C05  C03  114.71  3.000
 S6E  C07  C05  C03  104.13  3.000
 S6E  H6   C07  C08  109.76  3.000
 S6E  H6   C07  C05  110.06  3.000
 S6E  C08  C07  C05  117.65  3.000
 S6E  H6   C07  C01  111.25  3.000
 S6E  C08  C07  C01  102.93  3.000
 S6E  C05  C07  C01  104.83  3.000
 S6E  C16  C08  C10   98.93  3.000
 S6E  C10  C08  CL3  115.42  3.000
 S6E  C16  C08  CL3  115.86  3.000
 S6E  CL3  C08  C07  115.39  3.000
 S6E  C10  C08  C07  108.15  3.000
 S6E  C16  C08  C07  100.99  3.000
 S6E  C12  C10  CL4  128.28  3.000
 S6E  CL4  C10  C08  124.12  3.000
 S6E  C12  C10  C08  107.50  3.000
 S6E  C14  C12  CL5  124.29  3.000
 S6E  CL5  C12  C10  128.18  3.000
 S6E  C14  C12  C10  107.44  3.000
 S6E  C16  C14  CL6  115.89  3.000
 S6E  C16  C14  C12   98.99  3.000
 S6E  CL6  C14  C12  115.30  3.000
 S6E  C16  C14  C01  101.26  3.000
 S6E  C12  C14  C01  108.28  3.000
 S6E  CL6  C14  C01  115.12  3.000
 S6E  CL8  C16  CL7  108.06  3.000
 S6E  CL8  C16  C14  113.95  3.000
 S6E  CL7  C16  C14  114.09  3.000
 S6E  CL8  C16  C08  113.78  3.000
 S6E  CL7  C16  C08  113.92  3.000
 S6E  C14  C16  C08   92.62  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
 S6E  Var_01  C14  C12  C10  C08  -0.07  30.0  2

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
 S6E  chir_01  C01  C02  C14  C07  negativ
 S6E  chir_02  C03  CL1  C05  C02  negativ
 S6E  chir_03  C05  CL2  C03  C07  positiv
 S6E  chir_04  C07  C08  C05  C01  negativ
 S6E  chir_05  C08  C07  C16  C10  negativ
 S6E  chir_06  C14  C01  C12  C16  negativ

