# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Jul 22 20:10:29 2021
#   Inital geometry file: a 59 line input string
#   Ligand name: (1~{R},2~{S},3~{R},4~{S},6~{S},7~{S})-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
 S6H  S6H  (1~{R},2~{S},3~{R},4~{S},6~{S},7~{S})-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_S6H
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
 S6H  C01  C   CH2   0  -0.437  10.9836  72.4186  -3.1756
 S6H  C02  C   CR15  0  -0.196  10.8578  73.9246  -2.9227
 S6H  C03  C   CR15  0  -0.188   9.9360  74.4741  -4.0522
 S6H  C04  C   CR15  0  -0.273   9.5498  73.2461  -4.8704
 S6H  C05  C   CR15  0  -0.282  10.7123  72.2832  -4.6674
 S6H  CL1  CL  CL    0  -0.128  12.1481  72.8260  -5.6027
 S6H  CL2  CL  CL    0  -0.092   9.1792  73.6200  -6.5669
 S6H  C08  C   CT    0  -0.138   8.8154  75.1924  -3.2668
 S6H  C09  C   C     0   0.080   8.0247  74.1427  -2.5130
 S6H  C10  C   C     0   0.094   8.8081  73.6672  -1.5503
 S6H  C11  C   CT    0  -0.148  10.1331  74.3943  -1.6413
 S6H  C12  C   CT    0  -0.129   9.6165  75.7855  -2.0827
 S6H  CL3  CL  CL    0   0.018   8.6149  76.5901  -0.8786
 S6H  CL4  CL  CL    0   0.018  10.8852  76.9027  -2.5707
 S6H  CL5  CL  CL    0  -0.026  11.1034  74.3664  -0.1902
 S6H  CL6  CL  CL    0  -0.022   8.4785  72.4264  -0.4552
 S6H  CL7  CL  CL    0  -0.020   6.4674  73.6462  -2.9355
 S6H  CL8  CL  CL    0  -0.023   7.8635  76.3286  -4.1881
 S6H  H1   H   HCH2  0   0.272  10.2263  71.8382  -2.6447
 S6H  H2   H   HCH2  0   0.302  11.9537  72.0189  -2.8886
 S6H  H3   H   HCR5  0   0.324  11.8389  74.3950  -2.9665
 S6H  H4   H   HCR5  0   0.333  10.4650  75.1910  -4.6796
 S6H  H5   H   HCR5  0   0.324   8.6655  72.7442  -4.4743
 S6H  H6   H   HCR5  0   0.338  10.4849  71.2694  -4.9882

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
 S6H  CL2  C04  single  1.776  0.020  1.776
 S6H  CL1  C05  single  1.798  0.020  1.798
 S6H  C04  C05  single  1.523  0.020  1.523
 S6H  C04  C03  single  1.525  0.020  1.525
 S6H  C05  C01  single  1.522  0.020  1.522
 S6H  CL8  C08  single  1.745  0.020  1.745
 S6H  C03  C08  single  1.545  0.020  1.545
 S6H  C03  C02  single  1.558  0.020  1.558
 S6H  C08  C09  single  1.515  0.020  1.515
 S6H  C08  C12  single  1.548  0.020  1.548
 S6H  C01  C02  single  1.532  0.020  1.532
 S6H  CL7  C09  single  1.688  0.020  1.688
 S6H  C02  C11  single  1.545  0.020  1.545
 S6H  CL4  C12  single  1.760  0.020  1.760
 S6H  C09  C10  double  1.329  0.020  1.329
 S6H  C12  C11  single  1.548  0.020  1.548
 S6H  C12  CL3  single  1.761  0.020  1.761
 S6H  C11  C10  single  1.514  0.020  1.514
 S6H  C11  CL5  single  1.746  0.020  1.746
 S6H  C10  CL6  single  1.687  0.020  1.687
 S6H  C01  H1   single  0.970  0.020  1.090
 S6H  C01  H2   single  0.970  0.020  1.090
 S6H  C02  H3   single  0.970  0.020  1.090
 S6H  C03  H4   single  0.970  0.020  1.090
 S6H  C04  H5   single  0.970  0.020  1.090
 S6H  C05  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
 S6H  H2   C01  H1   107.15  3.000
 S6H  H2   C01  C05  112.63  3.000
 S6H  H1   C01  C05  107.79  3.000
 S6H  H2   C01  C02  113.01  3.000
 S6H  H1   C01  C02  112.66  3.000
 S6H  C05  C01  C02  103.56  3.000
 S6H  H3   C02  C11  108.94  3.000
 S6H  H3   C02  C03  110.59  3.000
 S6H  C11  C02  C03  102.50  3.000
 S6H  H3   C02  C01  110.12  3.000
 S6H  C11  C02  C01  118.30  3.000
 S6H  C03  C02  C01  106.00  3.000
 S6H  H4   C03  C08  109.81  3.000
 S6H  H4   C03  C04  110.10  3.000
 S6H  C08  C03  C04  117.60  3.000
 S6H  H4   C03  C02  111.23  3.000
 S6H  C08  C03  C02  102.97  3.000
 S6H  C04  C03  C02  104.76  3.000
 S6H  H5   C04  CL2  105.93  3.000
 S6H  H5   C04  C05  106.22  3.000
 S6H  CL2  C04  C05  114.81  3.000
 S6H  H5   C04  C03  112.38  3.000
 S6H  C05  C04  C03  104.14  3.000
 S6H  CL2  C04  C03  113.31  3.000
 S6H  H6   C05  CL1  107.16  3.000
 S6H  H6   C05  C04  112.98  3.000
 S6H  CL1  C05  C04  110.45  3.000
 S6H  H6   C05  C01  114.16  3.000
 S6H  C04  C05  C01  102.15  3.000
 S6H  CL1  C05  C01  109.92  3.000
 S6H  CL8  C08  C12  115.89  3.000
 S6H  C12  C08  C09   98.92  3.000
 S6H  CL8  C08  C09  115.40  3.000
 S6H  C12  C08  C03  101.05  3.000
 S6H  C09  C08  C03  108.02  3.000
 S6H  CL8  C08  C03  115.45  3.000
 S6H  CL7  C09  C10  128.30  3.000
 S6H  C10  C09  C08  107.49  3.000
 S6H  CL7  C09  C08  124.11  3.000
 S6H  CL6  C10  C11  124.27  3.000
 S6H  CL6  C10  C09  128.17  3.000
 S6H  C11  C10  C09  107.48  3.000
 S6H  CL5  C11  C12  115.90  3.000
 S6H  CL5  C11  C10  115.38  3.000
 S6H  C12  C11  C10   99.01  3.000
 S6H  CL5  C11  C02  115.07  3.000
 S6H  C10  C11  C02  108.32  3.000
 S6H  C12  C11  C02  101.14  3.000
 S6H  CL4  C12  CL3  108.04  3.000
 S6H  CL3  C12  C11  113.92  3.000
 S6H  CL4  C12  C11  114.14  3.000
 S6H  CL3  C12  C08  113.82  3.000
 S6H  C11  C12  C08   92.66  3.000
 S6H  CL4  C12  C08  113.85  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
 S6H  Var_01  C11  C10  C09  C08  0.20  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
 S6H  chir_01  C02  C03  C01  C11  positiv
 S6H  chir_02  C03  C02  C08  C04  positiv
 S6H  chir_03  C04  CL2  C05  C03  negativ
 S6H  chir_04  C05  CL1  C01  C04  negativ
 S6H  chir_05  C08  C12  C09  C03  positiv
 S6H  chir_06  C11  C02  C12  C10  negativ

