# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Aug  4 03:07:07 2022
#   Inital geometry file: a 35 line input string
#   Ligand name: 2-chloroethane-1-sulfonic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O[S](=O)(=O)CCCl
#
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
 ZLJ  ZLJ  "2-chloroethane-1-sulfonic acid"  ligand  11  7  .  2022-08-11  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_ZLJ
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
 ZLJ  C10   C   CH2    0  -0.617  31.6367  12.7921   9.3565
 ZLJ  C9    C   CH2    0  -0.447  32.0443  12.4451  10.7687
 ZLJ  O1S   O   OS    -1  -0.750  31.3448  11.8198   6.9474
 ZLJ  O2S   O   OS     0  -0.757  32.8030  10.5982   8.5196
 ZLJ  O3S   O   OS     0  -0.758  30.3624  10.5645   8.8310
 ZLJ  S     S   S      0   1.389  31.5271  11.3099   8.3176
 ZLJ  CL1   CL  CL     0  -0.175  31.9664  13.9122  11.8178
 ZLJ  H102  H   HCH2   0   0.272  30.6570  13.2711   9.3398
 ZLJ  H101  H   HCH2   0   0.272  32.3599  13.4717   8.9044
 ZLJ  H91   H   HCH2   0   0.284  31.3822  11.7067  11.2147
 ZLJ  H92   H   HCH2   0   0.288  33.0677  12.0828  10.8143

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
 ZLJ  C10  C9    single  1.510  0.020  1.510
 ZLJ  C10  S     single  1.813  0.020  1.813
 ZLJ  C9   CL1   single  1.805  0.020  1.805
 ZLJ  O1S  S     deloc   1.473  0.020  1.473
 ZLJ  O2S  S     deloc   1.475  0.020  1.475
 ZLJ  O3S  S     deloc   1.475  0.020  1.475
 ZLJ  C10  H102  single  0.970  0.020  1.090
 ZLJ  C10  H101  single  0.970  0.020  1.090
 ZLJ  C9   H91   single  0.970  0.020  1.090
 ZLJ  C9   H92   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
 ZLJ  H101  C10  H102  108.40  3.000
 ZLJ  H101  C10  S     108.18  3.000
 ZLJ  H102  C10  S     107.21  3.000
 ZLJ  H101  C10  C9    110.60  3.000
 ZLJ  H102  C10  C9    110.96  3.000
 ZLJ  S     C10  C9    111.36  3.000
 ZLJ  H92   C9   H91   109.26  3.000
 ZLJ  H92   C9   CL1   106.69  3.000
 ZLJ  H91   C9   CL1   106.69  3.000
 ZLJ  H92   C9   C10   111.72  3.000
 ZLJ  H91   C9   C10   112.03  3.000
 ZLJ  CL1   C9   C10   110.18  3.000
 ZLJ  O3S   S    O2S   113.05  3.000
 ZLJ  O3S   S    O1S   113.63  3.000
 ZLJ  O2S   S    O1S   113.67  3.000
 ZLJ  O3S   S    C10   105.15  3.000
 ZLJ  O2S   S    C10   105.29  3.000
 ZLJ  O1S   S    C10   104.92  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
 ZLJ  Var_01  O1S   S    C10  C9   -170.97  30.0  3
 ZLJ  Var_02  O2S   S    C10  C9    -50.74  30.0  3
 ZLJ  Var_03  O3S   S    C10  C9     68.89  30.0  3
 ZLJ  Var_04  CL1   C9   C10  S    -173.75  30.0  3
 ZLJ  Var_05  H102  C10  S    O1S    67.48  30.0  3
 ZLJ  Var_06  H101  C10  S    O1S   -49.23  30.0  3
 ZLJ  Var_07  H102  C10  S    O2S  -172.29  30.0  3
 ZLJ  Var_08  H101  C10  S    O2S    71.00  30.0  3
 ZLJ  Var_09  H102  C10  S    O3S   -52.65  30.0  3
 ZLJ  Var_10  H101  C10  S    O3S  -169.36  30.0  3
 ZLJ  Var_11  H91   C9   C10  S     -55.14  30.0  3
 ZLJ  Var_12  H92   C9   C10  S      67.84  30.0  3
 ZLJ  Var_13  H102  C10  C9   CL1   -54.40  30.0  3
 ZLJ  Var_14  H101  C10  C9   CL1    65.93  30.0  3

