# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  8 01:55:46 2020
#   Inital geometry file: a 45 line input string
#   Ligand name: (2R)-butane-2-sulfonate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC[C@@H](C)[S]([O-])(=O)=O
#
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
 J6Z  J6Z  '(2R)-butane-2-sulfonate  '  ligand  17  8  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_J6Z
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
 J6Z  C1   C  CH1    0  -0.430   0.6631  -0.7320  -0.4315
 J6Z  S1   S  S      0   1.407  -0.8489   0.1860  -0.0183
 J6Z  C2   C  CH2    0  -0.413   1.8953  -0.1915   0.2937
 J6Z  O2   O  OS     0  -0.770  -1.9571  -0.5622  -0.6509
 J6Z  C3   C  CH3    0  -0.658   0.4592  -2.2099  -0.1210
 J6Z  O3   O  OS     0  -0.772  -0.9269   0.1852   1.4586
 J6Z  C4   C  CH3    0  -0.658   2.3406   1.2192  -0.0670
 J6Z  H1   H  HCH1   0   0.253   0.7906  -0.6020  -1.5117
 J6Z  H2   H  HCH2   0   0.224   1.7334  -0.2692   1.3720
 J6Z  H2A  H  HCH2   0   0.226   2.7131  -0.8819   0.0666
 J6Z  H3   H  HCH3   0   0.241  -0.3672  -2.6336  -0.6877
 J6Z  H3A  H  HCH3   0   0.232   1.3606  -2.7692  -0.3748
 J6Z  H3B  H  HCH3   0   0.226   0.2613  -2.3638   0.9407
 J6Z  H4   H  HCH3   0   0.212   2.4341   1.3411  -1.1475
 J6Z  H4A  H  HCH3   0   0.226   1.6454   1.9747   0.2903
 J6Z  H4B  H  HCH3   0   0.219   3.3164   1.4276   0.3730
 J6Z  O31  O  OS    -1  -0.763  -0.7018   1.5420  -0.5879

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
 J6Z  C1   S1   single  1.816  0.020  1.816
 J6Z  C1   C2   single  1.528  0.020  1.528
 J6Z  C1   C3   single  1.524  0.020  1.524
 J6Z  C1   H1   single  0.970  0.020  1.090
 J6Z  S1   O2   double  1.479  0.020  1.479
 J6Z  S1   O3   double  1.479  0.020  1.479
 J6Z  C2   C4   single  1.523  0.020  1.523
 J6Z  C2   H2   single  0.970  0.020  1.090
 J6Z  C2   H2A  single  0.970  0.020  1.090
 J6Z  C3   H3   single  0.970  0.020  1.090
 J6Z  C3   H3A  single  0.970  0.020  1.090
 J6Z  C3   H3B  single  0.970  0.020  1.090
 J6Z  C4   H4   single  0.970  0.020  1.090
 J6Z  C4   H4A  single  0.970  0.020  1.090
 J6Z  C4   H4B  single  0.970  0.020  1.090
 J6Z  O31  S1   single  1.478  0.020  1.478

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
 J6Z  H1   C1  C3   109.37  3.000
 J6Z  H1   C1  C2   109.39  3.000
 J6Z  C3   C1  C2   110.74  3.000
 J6Z  H1   C1  S1   105.14  3.000
 J6Z  C3   C1  S1   109.42  3.000
 J6Z  C2   C1  S1   112.61  3.000
 J6Z  O31  S1  O3   112.99  3.000
 J6Z  O31  S1  O2   111.95  3.000
 J6Z  O3   S1  O2   112.78  3.000
 J6Z  O31  S1  C1   107.04  3.000
 J6Z  O3   S1  C1   105.71  3.000
 J6Z  O2   S1  C1   105.70  3.000
 J6Z  H2A  C2  H2   105.70  3.000
 J6Z  H2A  C2  C4   108.47  3.000
 J6Z  H2   C2  C4   110.05  3.000
 J6Z  H2A  C2  C1   106.32  3.000
 J6Z  H2   C2  C1   108.87  3.000
 J6Z  C4   C2  C1   116.81  3.000
 J6Z  H3B  C3  H3A  107.71  3.000
 J6Z  H3B  C3  H3   108.31  3.000
 J6Z  H3A  C3  H3   107.88  3.000
 J6Z  H3B  C3  C1   111.06  3.000
 J6Z  H3A  C3  C1   109.83  3.000
 J6Z  H3   C3  C1   111.91  3.000
 J6Z  H4B  C4  H4A  107.86  3.000
 J6Z  H4B  C4  H4   107.55  3.000
 J6Z  H4A  C4  H4   107.61  3.000
 J6Z  H4B  C4  C2   110.07  3.000
 J6Z  H4A  C4  C2   112.27  3.000
 J6Z  H4   C4  C2   111.29  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
 J6Z  Var_01  H4  C4  C2  C1  -50.87  30.0  3

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
 J6Z  chir_01  C1  S1  C2  C3  negativ

