# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 15 09:46:35 2020
#   Inital geometry file: a 51 line input string
#   Ligand name: 2-(dimethylamino)ethanesulfonic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(C)CC[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
 ASZ  ASZ  '2-(dimethylamino)ethanesulfonic acid'  ligand  19  9  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_ASZ
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
 ASZ  OAC   O  OS     0  -0.771  -1.6465  -0.3433  -1.4124
 ASZ  SAI   S  S      0   1.396  -1.5912   0.0414   0.0129
 ASZ  OAE   O  OS     0  -0.770  -1.7202   1.4981   0.2212
 ASZ  OAD   O  OS    -1  -0.767  -2.5064  -0.7491   0.8601
 ASZ  CAG   C  CH2    0  -0.645   0.0621  -0.4001   0.5734
 ASZ  CAF   C  CH2    0  -0.264   1.1559   0.3616  -0.1585
 ASZ  NAH   N  NT     0  -0.407   2.4813   0.0046   0.3179
 ASZ  CAB   C  CH3    0  -0.526   2.8781  -1.3253  -0.0940
 ASZ  CAA   C  CH3    0  -0.519   3.4631   0.9804  -0.1053
 ASZ  HAG1  H  HCH2   0   0.261   0.1138  -0.1975   1.6449
 ASZ  HAG2  H  HCH2   0   0.262   0.1517  -1.4787   0.4324
 ASZ  HAF1  H  HCH2   0   0.199   1.0570   0.2048  -1.2448
 ASZ  HAF2  H  HCH2   0   0.237   1.0109   1.4288   0.0207
 ASZ  HAB1  H  HCH3   0   0.191   2.9349  -1.4380  -1.1885
 ASZ  HAB2  H  HCH3   0   0.234   3.8610  -1.5611   0.3155
 ASZ  HAB3  H  HCH3   0   0.235   2.1834  -2.0764   0.2813
 ASZ  HAA1  H  HCH3   0   0.233   3.1944   1.9707   0.2647
 ASZ  HAA2  H  HCH3   0   0.232   4.4416   0.7257   0.3049
 ASZ  HAA3  H  HCH3   0   0.191   3.5684   1.0470  -1.1997

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
 ASZ  OAC  SAI   deloc   1.477  0.020  1.477
 ASZ  SAI  OAE   deloc   1.477  0.020  1.477
 ASZ  SAI  OAD   deloc   1.477  0.020  1.477
 ASZ  SAI  CAG   single  1.801  0.020  1.801
 ASZ  CAG  CAF   single  1.521  0.020  1.521
 ASZ  CAF  NAH   single  1.453  0.020  1.453
 ASZ  NAH  CAB   single  1.448  0.020  1.448
 ASZ  NAH  CAA   single  1.447  0.020  1.447
 ASZ  CAG  HAG1  single  0.970  0.020  1.090
 ASZ  CAG  HAG2  single  0.970  0.020  1.090
 ASZ  CAF  HAF1  single  0.970  0.020  1.090
 ASZ  CAF  HAF2  single  0.970  0.020  1.090
 ASZ  CAB  HAB1  single  0.970  0.020  1.090
 ASZ  CAB  HAB2  single  0.970  0.020  1.090
 ASZ  CAB  HAB3  single  0.970  0.020  1.090
 ASZ  CAA  HAA1  single  0.970  0.020  1.090
 ASZ  CAA  HAA2  single  0.970  0.020  1.090
 ASZ  CAA  HAA3  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
 ASZ  CAG   SAI  OAD   105.02  3.000
 ASZ  CAG   SAI  OAE   106.15  3.000
 ASZ  OAD   SAI  OAE   113.14  3.000
 ASZ  CAG   SAI  OAC   105.71  3.000
 ASZ  OAD   SAI  OAC   113.01  3.000
 ASZ  OAE   SAI  OAC   112.93  3.000
 ASZ  HAG2  CAG  HAG1  107.84  3.000
 ASZ  HAG2  CAG  CAF   111.95  3.000
 ASZ  HAG1  CAG  CAF   110.21  3.000
 ASZ  HAG2  CAG  SAI   106.11  3.000
 ASZ  HAG1  CAG  SAI   107.67  3.000
 ASZ  CAF   CAG  SAI   112.82  3.000
 ASZ  HAF2  CAF  HAF1  106.80  3.000
 ASZ  HAF2  CAF  NAH   107.91  3.000
 ASZ  HAF1  CAF  NAH   111.72  3.000
 ASZ  HAF2  CAF  CAG   108.37  3.000
 ASZ  HAF1  CAF  CAG   109.80  3.000
 ASZ  NAH   CAF  CAG   112.04  3.000
 ASZ  CAA   NAH  CAB   110.50  3.000
 ASZ  CAA   NAH  CAF   110.93  3.000
 ASZ  CAB   NAH  CAF   112.48  3.000
 ASZ  HAB3  CAB  HAB2  107.22  3.000
 ASZ  HAB3  CAB  HAB1  107.73  3.000
 ASZ  HAB2  CAB  HAB1  107.73  3.000
 ASZ  HAB3  CAB  NAH   111.13  3.000
 ASZ  HAB2  CAB  NAH   109.80  3.000
 ASZ  HAB1  CAB  NAH   113.00  3.000
 ASZ  HAA3  CAA  HAA2  107.57  3.000
 ASZ  HAA3  CAA  HAA1  107.80  3.000
 ASZ  HAA2  CAA  HAA1  107.77  3.000
 ASZ  HAA3  CAA  NAH   113.34  3.000
 ASZ  HAA2  CAA  NAH   109.94  3.000
 ASZ  HAA1  CAA  NAH   110.23  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
 ASZ  Var_01  CAF   CAG  SAI  OAC   62.33  30.0  3
 ASZ  Var_02  NAH   CAF  CAG  SAI  179.30  30.0  3
 ASZ  Var_03  CAB   NAH  CAF  CAG   71.65  30.0  3
 ASZ  Var_04  HAB1  CAB  NAH  CAF   61.72  30.0  3
 ASZ  Var_05  HAA1  CAA  NAH  CAF   58.33  30.0  3

