# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Jul 22 20:05:46 2021
#   Inital geometry file: a 57 line input string
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cl[C@H]1[C@@H]2O[C@@H]2[C@H]3[C@@H]1[C@@]4(Cl)C(=C(Cl)[C@]3(Cl)C4(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
 S65  S65  'None                     '  ligand  23  18  .  2022-07-22  2023-02-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_S65
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
 S65  C1   C   CH1   0  -0.003   8.3539  73.4379  -1.3693
 S65  C2   C   CH1   0  -0.239   8.8727  72.5125  -2.4411
 S65  C3   C   CH1   0  -0.196   8.9503  73.3572  -3.7456
 S65  C4   C   CH1   0  -0.303   8.4269  74.7659  -3.4244
 S65  C5   C   CT    0  -0.150  10.4299  73.2009  -4.1665
 S65  C6   C   C     0   0.108  11.3073  73.8567  -3.1248
 S65  C7   C   C     0   0.129  11.2463  73.1162  -2.0246
 S65  C8   C   CT    0  -0.136  10.3142  71.9583  -2.3089
 S65  C9   C   CT    0  -0.132  10.6784  71.7177  -3.7930
 S65  C    C   CH1   0   0.005   8.0321  74.7355  -1.9615
 S65  O    O   O2    0  -0.454   9.1555  74.5793  -1.1234
 S65  CL   CL  CL    0  -0.117   6.9674  75.1326  -4.4033
 S65  CL1  CL  CL    0  -0.025  10.7747  73.6409  -5.8211
 S65  CL2  CL  CL    0  -0.037  12.0793  75.3426  -3.3391
 S65  CL3  CL  CL    0  -0.035  11.9471  73.4147  -0.5225
 S65  CL4  CL  CL    0  -0.028  10.4846  70.5801  -1.2505
 S65  CL5  CL  CL    0   0.018  12.3395  71.1904  -4.0444
 S65  CL6  CL  CL    0   0.017   9.6203  70.5760  -4.6154
 S65  H1   H   HCH1  0   0.290   7.8227  73.0265  -0.5177
 S65  H2   H   HCH1  0   0.332   8.1701  71.6862  -2.5522
 S65  H3   H   HCH1  0   0.339   8.3271  72.9075  -4.5165
 S65  H4   H   HCH1  0   0.324   9.1389  75.5647  -3.6315
 S65  H5   H   HCH1  0   0.293   7.2417  75.3871  -1.6029

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
 S65  CL1  C5   single  1.746  0.020  1.746
 S65  CL   C4   single  1.795  0.020  1.795
 S65  CL6  C9   single  1.761  0.020  1.761
 S65  C5   C9   single  1.550  0.020  1.550
 S65  C5   C3   single  1.546  0.020  1.546
 S65  C5   C6   single  1.512  0.020  1.512
 S65  CL5  C9   single  1.761  0.020  1.761
 S65  C9   C8   single  1.547  0.020  1.547
 S65  C3   C4   single  1.537  0.020  1.537
 S65  C3   C2   single  1.556  0.020  1.556
 S65  CL2  C6   single  1.688  0.020  1.688
 S65  C4   C    single  1.516  0.020  1.516
 S65  C6   C7   double  1.328  0.020  1.328
 S65  C2   C8   single  1.550  0.020  1.550
 S65  C2   C1   single  1.508  0.020  1.508
 S65  C8   C7   single  1.513  0.020  1.513
 S65  C8   CL4  single  1.746  0.020  1.746
 S65  C7   CL3  single  1.684  0.020  1.684
 S65  C    C1   single  1.462  0.020  1.462
 S65  C    O    single  1.410  0.020  1.410
 S65  C1   O    single  1.416  0.020  1.416
 S65  C1   H1   single  0.970  0.020  1.090
 S65  C2   H2   single  0.970  0.020  1.090
 S65  C3   H3   single  0.970  0.020  1.090
 S65  C4   H4   single  0.970  0.020  1.090
 S65  C    H5   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
 S65  H1   C1  O    116.52  3.000
 S65  H1   C1  C    123.15  3.000
 S65  O    C1  C     58.64  3.000
 S65  H1   C1  C2   119.59  3.000
 S65  O    C1  C2   115.04  3.000
 S65  C    C1  C2   109.41  3.000
 S65  H2   C2  C8   109.70  3.000
 S65  H2   C2  C3   110.99  3.000
 S65  C8   C2  C3   102.67  3.000
 S65  H2   C2  C1   108.40  3.000
 S65  C8   C2  C1   118.60  3.000
 S65  C3   C2  C1   106.25  3.000
 S65  H3   C3  C5   108.26  3.000
 S65  H3   C3  C4   109.37  3.000
 S65  C5   C3  C4   118.39  3.000
 S65  H3   C3  C2   109.93  3.000
 S65  C4   C3  C2   107.79  3.000
 S65  C5   C3  C2   102.77  3.000
 S65  H4   C4  CL   106.13  3.000
 S65  H4   C4  C    111.61  3.000
 S65  CL   C4  C    108.58  3.000
 S65  H4   C4  C3   114.18  3.000
 S65  C    C4  C3   105.79  3.000
 S65  CL   C4  C3   110.50  3.000
 S65  CL1  C5  C9   115.96  3.000
 S65  C9   C5  C6    98.98  3.000
 S65  CL1  C5  C6   115.40  3.000
 S65  C6   C5  C3   108.91  3.000
 S65  C9   C5  C3   100.64  3.000
 S65  CL1  C5  C3   114.92  3.000
 S65  CL2  C6  C7   128.10  3.000
 S65  C7   C6  C5   107.61  3.000
 S65  CL2  C6  C5   124.05  3.000
 S65  CL3  C7  C8   124.01  3.000
 S65  CL3  C7  C6   128.40  3.000
 S65  C8   C7  C6   107.42  3.000
 S65  CL4  C8  C9   115.83  3.000
 S65  CL4  C8  C7   115.47  3.000
 S65  C9   C8  C7    98.87  3.000
 S65  CL4  C8  C2   115.13  3.000
 S65  C7   C8  C2   108.38  3.000
 S65  C9   C8  C2   101.11  3.000
 S65  CL6  C9  CL5  107.83  3.000
 S65  CL5  C9  C8   113.93  3.000
 S65  CL6  C9  C8   114.05  3.000
 S65  C8   C9  C5    92.55  3.000
 S65  CL5  C9  C5   113.80  3.000
 S65  CL6  C9  C5   114.31  3.000
 S65  H5   C   O    116.76  3.000
 S65  H5   C   C4   119.77  3.000
 S65  O    C   C4   111.61  3.000
 S65  H5   C   C1   124.00  3.000
 S65  O    C   C1    59.05  3.000
 S65  C4   C   C1   110.58  3.000
 S65  C    O   C1    62.30  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
 S65  Var_01  C4  C   O   C1  -101.72  30.0  1
 S65  Var_02  C4  C   C1  C2    -4.59  30.0  1
 S65  Var_03  C8  C7  C6  C5    -0.56  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
 S65  chir_02  C2  C3  C8  C1  negativ
 S65  chir_03  C3  C5  C4  C2  positiv
 S65  chir_04  C4  CL  C3  C   positiv
 S65  chir_05  C5  C9  C3  C6  negativ
 S65  chir_06  C8  C7  C2  C9  negativ
 S65  chir_07  C1  C2  C   O   both
 S65  chir_08  C   O   C1  C4  both

