# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May  4 23:36:27 2020
#   Inital geometry file: a 39 line input string
#   Ligand name: 2-aminoethanesulfonic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NCC[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
 TAU  TAU  '2-aminoethanesulfonic acid'  ligand  13  7  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_TAU
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
 TAU  C1    C  CH2    0  -0.280   0.0915   0.4081   1.9035
 TAU  C2    C  CH2    0  -0.627  -0.1551  -0.6470   0.8376
 TAU  N1    N  NH2    0  -0.799  -0.0070  -0.1921   3.2271
 TAU  S     S  S      0   1.390  -0.0135  -0.0007  -0.8369
 TAU  O1    O  OS     0  -0.772  -1.0405   1.0552  -0.9516
 TAU  O2    O  OS    -1  -0.769  -0.2683  -1.1535  -1.7237
 TAU  O3    O  OS     0  -0.772   1.3641   0.5223  -0.9471
 TAU  H1C1  H  HCH2   0   0.203  -0.6006   1.2447   1.7478
 TAU  H1C2  H  HCH2   0   0.225   1.1010   0.8052   1.7838
 TAU  H2C1  H  HCH2   0   0.257   0.5626  -1.4639   0.9361
 TAU  H2C2  H  HCH2   0   0.255  -1.1587  -1.0695   0.9335
 TAU  H1N1  H  HNH2   0   0.349   0.2240   0.5054   3.9233
 TAU  H1N2  H  HNH2   0   0.340  -0.9709  -0.4444   3.4088

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
 TAU  C1  C2    single  1.520  0.020  1.520
 TAU  C1  N1    single  1.457  0.020  1.457
 TAU  C1  H1C1  single  0.970  0.020  1.090
 TAU  C1  H1C2  single  0.970  0.020  1.090
 TAU  C2  S     single  1.801  0.020  1.801
 TAU  C2  H2C1  single  0.970  0.020  1.090
 TAU  C2  H2C2  single  0.970  0.020  1.090
 TAU  N1  H1N1  single  0.890  0.020  1.040
 TAU  N1  H1N2  single  0.890  0.020  1.040
 TAU  S   O1    deloc   1.477  0.020  1.477
 TAU  S   O2    deloc   1.477  0.020  1.477
 TAU  S   O3    deloc   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
 TAU  H1C2  C1  H1C1  106.89  3.000
 TAU  H1C2  C1  N1    108.19  3.000
 TAU  H1C1  C1  N1    113.62  3.000
 TAU  H1C2  C1  C2    109.01  3.000
 TAU  H1C1  C1  C2    109.11  3.000
 TAU  N1    C1  C2    109.89  3.000
 TAU  H2C2  C2  H2C1  107.84  3.000
 TAU  H2C2  C2  S     107.01  3.000
 TAU  H2C1  C2  S     107.50  3.000
 TAU  H2C2  C2  C1    110.84  3.000
 TAU  H2C1  C2  C1    110.45  3.000
 TAU  S     C2  C1    112.97  3.000
 TAU  H1N2  N1  H1N1  105.40  3.000
 TAU  H1N2  N1  C1    109.27  3.000
 TAU  H1N1  N1  C1    109.00  3.000
 TAU  O3    S   O2    113.11  3.000
 TAU  O3    S   O1    112.91  3.000
 TAU  O2    S   O1    113.04  3.000
 TAU  O3    S   C2    105.65  3.000
 TAU  O2    S   C2    105.35  3.000
 TAU  O1    S   C2    105.91  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
 TAU  Var_01  O1    S   C2  C1   -60.51  30.0  3
 TAU  Var_02  S     C2  C1  N1  -178.62  30.0  3
 TAU  Var_03  H1N1  N1  C1  C2   176.00  30.0  3

