# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 13 11:34:17 2020
#   Inital geometry file: a 45 line input string
#   Ligand name: 3-aminopropane-1-sulfonic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NCCC[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
 A20  A20  '3-aminopropane-1-sulfonic acid'  ligand  16  8  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_A20
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
 A20  OAD  O  OS     0  -0.773   1.3630   0.5552   1.4166
 A20  SAH  S  S      0   1.400   1.3093  -0.0010   0.0487
 A20  OAB  O  OS     0  -0.773   1.3473   1.0411  -0.9980
 A20  OAC  O  OS    -1  -0.771   2.2937  -1.0799  -0.1744
 A20  CAG  C  CH2    0  -0.632  -0.3032  -0.7879  -0.0984
 A20  CAF  C  CH2    0  -0.435  -1.4604   0.1803   0.0781
 A20  CAE  C  CH2    0  -0.270  -2.8054  -0.5236  -0.0344
 A20  NAA  N  NH2    0  -0.800  -3.8961   0.4279   0.1196
 A20  H1   H  HCH2   0   0.256  -0.3370  -1.2633  -1.0818
 A20  H2   H  HCH2   0   0.256  -0.3391  -1.5825   0.6510
 A20  H3   H  HCH2   0   0.227  -1.3939   0.6704   1.0520
 A20  H4   H  HCH2   0   0.226  -1.3970   0.9648  -0.6812
 A20  H5   H  HCH2   0   0.190  -2.8383  -1.0806  -0.9824
 A20  H6   H  HCH2   0   0.215  -2.8869  -1.2698   0.7606
 A20  H7   H  HNH2   0   0.338  -3.9061   1.0524  -0.6776
 A20  H8   H  HNH2   0   0.346  -4.7795  -0.0646   0.0889

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
 A20  CAE  NAA  single  1.456  0.020  1.456
 A20  CAE  CAF  single  1.522  0.020  1.522
 A20  CAF  CAG  single  1.519  0.020  1.519
 A20  CAG  SAH  single  1.800  0.020  1.800
 A20  OAB  SAH  deloc   1.477  0.020  1.477
 A20  SAH  OAD  deloc   1.478  0.020  1.478
 A20  SAH  OAC  deloc   1.477  0.020  1.477
 A20  CAG  H1   single  0.970  0.020  1.090
 A20  CAG  H2   single  0.970  0.020  1.090
 A20  CAF  H3   single  0.970  0.020  1.090
 A20  CAF  H4   single  0.970  0.020  1.090
 A20  CAE  H5   single  0.970  0.020  1.090
 A20  CAE  H6   single  0.970  0.020  1.090
 A20  NAA  H7   single  0.890  0.020  1.040
 A20  NAA  H8   single  0.890  0.020  1.040

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
 A20  CAG  SAH  OAC  105.38  3.000
 A20  OAC  SAH  OAB  113.01  3.000
 A20  CAG  SAH  OAB  105.87  3.000
 A20  OAC  SAH  OAD  112.99  3.000
 A20  OAB  SAH  OAD  112.91  3.000
 A20  CAG  SAH  OAD  105.83  3.000
 A20  H2   CAG  H1   107.44  3.000
 A20  H2   CAG  CAF  111.02  3.000
 A20  H1   CAG  CAF  111.00  3.000
 A20  H2   CAG  SAH  106.93  3.000
 A20  H1   CAG  SAH  106.94  3.000
 A20  CAF  CAG  SAH  113.22  3.000
 A20  H4   CAF  H3   107.08  3.000
 A20  H4   CAF  CAE  109.37  3.000
 A20  H3   CAF  CAE  109.09  3.000
 A20  H4   CAF  CAG  109.41  3.000
 A20  H3   CAF  CAG  110.08  3.000
 A20  CAE  CAF  CAG  111.70  3.000
 A20  H6   CAE  H5   106.19  3.000
 A20  H6   CAE  NAA  108.26  3.000
 A20  H5   CAE  NAA  113.57  3.000
 A20  H6   CAE  CAF  109.13  3.000
 A20  H5   CAE  CAF  108.92  3.000
 A20  NAA  CAE  CAF  110.61  3.000
 A20  H8   NAA  H7   105.53  3.000
 A20  H8   NAA  CAE  109.44  3.000
 A20  H7   NAA  CAE  109.09  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
 A20  Var_01  CAF  CAG  SAH  OAD    61.09  30.0  3
 A20  Var_02  CAE  CAF  CAG  SAH  -179.24  30.0  1
 A20  Var_03  NAA  CAE  CAF  CAG  -179.21  30.0  1
 A20  Var_04  H7   NAA  CAE  CAF    67.85  30.0  3

