# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 18 10:53:34 2022
#   Inital geometry file: a 56 line input string
#   Ligand name: 4-[(2S)-2-amino-3-hydroxypropyl]-1H-imidazol-3-ium
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[C@H](CO)Cc1c[nH]c[nH+]1
#
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
 HSO  HSO  4-[(2S)-2-amino-3-hydroxypropyl]-1H-imidazol-3-ium  L-peptide  22  10  .  2019-03-22  2022-03-18
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_HSO
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
 HSO  N    N  NH2   0  -0.800  -13.3397  21.0144  15.1974
 HSO  CA   C  CH1   0  -0.106  -12.8894  22.1426  15.9951
 HSO  CB   C  CH2   0  -0.508  -13.8758  22.3961  17.1439
 HSO  CG   C  CR5   0   0.304  -15.2255  22.7856  16.6654
 HSO  ND1  N  NR15  1  -0.581  -15.5063  24.0191  16.1235
 HSO  CD2  C  CR15  0  -0.115  -16.3902  22.0891  16.6050
 HSO  CE1  C  CR15  0   0.241  -16.7742  24.0811  15.7547
 HSO  NE2  N  NR15  0  -0.539  -17.3251  22.9166  16.0402
 HSO  C    C  CH2   0  -0.164  -11.4898  21.8953  16.5356
 HSO  O    O  OH1   0  -0.666  -11.4947  20.8028  17.4229
 HSO  HN1  H  HNH2  0   0.350  -14.2265  21.2310  14.7587
 HSO  HN2  H  HNH2  0   0.348  -12.6914  20.8650  14.4336
 HSO  HA   H  HCH1  0   0.221  -12.8105  23.0752  15.4132
 HSO  HB2  H  HCH2  0   0.273  -13.9741  21.4980  17.7530
 HSO  HB3  H  HCH2  0   0.271  -13.4796  23.1861  17.7869
 HSO  HD1  H  HNR5  0   0.457  -14.8470  24.7805  16.0241
 HSO  HD2  H  HCR5  0   0.328  -16.6211  21.0862  16.9187
 HSO  HE1  H  HCR5  0   0.357  -17.2670  24.9283  15.3092
 HSO  HE2  H  HNR5  0   0.460  -18.2937  22.6826  15.8684
 HSO  H1   H  HCH2  0   0.211  -10.8161  21.7229  15.6843
 HSO  H2   H  HCH2  0   0.202  -11.1486  22.8170  17.0249
 HSO  HO   H  HOH1  0   0.454  -10.5979  20.6729  17.7432

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
 HSO  N    CA   single    1.458  0.019  1.458
 HSO  CE1  NE2  aromatic  1.319  0.020  1.319
 HSO  CE1  ND1  aromatic  1.322  0.020  1.322
 HSO  NE2  CD2  aromatic  1.370  0.020  1.370
 HSO  CA   C    single    1.525  0.021  1.525
 HSO  CA   CB   single    1.530  0.020  1.530
 HSO  ND1  CG   aromatic  1.376  0.020  1.376
 HSO  CD2  CG   aromatic  1.358  0.020  1.358
 HSO  O    C    single    1.231  0.020  1.231
 HSO  CG   CB   single    1.484  0.020  1.484
 HSO  N    HN1  single    0.890  0.020  1.040
 HSO  N    HN2  single    0.890  0.020  1.040
 HSO  CA   HA   single    0.970  0.020  0.970
 HSO  CB   HB2  single    0.970  0.020  1.090
 HSO  CB   HB3  single    0.970  0.020  1.090
 HSO  ND1  HD1  single    0.860  0.020  1.020
 HSO  CD2  HD2  single    0.930  0.020  1.080
 HSO  CE1  HE1  single    0.930  0.020  1.080
 HSO  NE2  HE2  single    0.860  0.020  1.020
 HSO  C    H1   single    0.970  0.020  1.090
 HSO  C    H2   single    0.970  0.020  1.090
 HSO  O    HO   single    0.850  0.020  0.980

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
 HSO  HN2  N    HN1  105.39  3.000
 HSO  HN2  N    CA   109.28  3.000
 HSO  HN1  N    CA   110.06  3.000
 HSO  HA   CA   C    109.00  3.000
 HSO  HA   CA   CB   109.00  3.000
 HSO  C    CA   CB   110.10  1.900
 HSO  HA   CA   N    110.00  3.000
 HSO  CB   CA   N    110.50  1.700
 HSO  C    CA   N    111.00  2.800
 HSO  HB3  CB   HB2  107.44  3.000
 HSO  HB3  CB   CG   109.25  3.000
 HSO  HB2  CB   CG   108.33  3.000
 HSO  HB3  CB   CA   109.06  3.000
 HSO  HB2  CB   CA   109.89  3.000
 HSO  CG   CB   CA   112.73  3.000
 HSO  CD2  CG   ND1  105.49  3.000
 HSO  CD2  CG   CB   131.26  3.000
 HSO  ND1  CG   CB   123.22  3.000
 HSO  HD1  ND1  CE1  124.20  3.000
 HSO  HD1  ND1  CG   125.46  3.000
 HSO  CE1  ND1  CG   110.34  3.000
 HSO  HD2  CD2  NE2  122.46  3.000
 HSO  HD2  CD2  CG   130.47  3.000
 HSO  NE2  CD2  CG   107.08  3.000
 HSO  HE1  CE1  NE2  126.37  3.000
 HSO  HE1  CE1  ND1  126.25  3.000
 HSO  NE2  CE1  ND1  107.38  3.000
 HSO  HE2  NE2  CE1  124.57  3.000
 HSO  HE2  NE2  CD2  125.71  3.000
 HSO  CE1  NE2  CD2  109.71  3.000
 HSO  H2   C    H1   106.64  3.000
 HSO  H2   C    O    111.83  3.000
 HSO  H1   C    O    111.64  3.000
 HSO  H2   C    CA   107.93  3.000
 HSO  H1   C    CA   108.32  3.000
 HSO  O    C    CA   120.80  1.700
 HSO  HO   O    C    108.17  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
 HSO  CONST_01  NE2  CE1  ND1  CG     0.00   0.0  0
 HSO  CONST_02  CE1  NE2  CD2  CG     0.00   0.0  0
 HSO  CONST_03  CD2  NE2  CE1  ND1    0.00   0.0  0
 HSO  CONST_04  NE2  CD2  CG   ND1    0.00   0.0  0
 HSO  CONST_05  CE1  ND1  CG   CD2    0.00   0.0  0
 HSO  CONST_06  CE1  ND1  CG   CB   180.00   0.0  0
 HSO  CONST_07  NE2  CD2  CG   CB   180.00   0.0  0
 HSO  CONST_08  HE1  CE1  ND1  CG   180.00   0.0  0
 HSO  CONST_09  HE2  NE2  CD2  CG   180.00   0.0  0
 HSO  CONST_10  HD2  CD2  CG   ND1  180.00   0.0  0
 HSO  CONST_11  HD1  ND1  CG   CD2  180.00   0.0  0
 HSO  Var_01    ND1  CG   CB   CA   -72.87  30.0  2

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
 HSO  chir_01  CA  N  C  CB  positiv

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 HSO  plan-1  CB   0.020
 HSO  plan-1  CG   0.020
 HSO  plan-1  ND1  0.020
 HSO  plan-1  CD2  0.020
 HSO  plan-1  CE1  0.020
 HSO  plan-1  NE2  0.020
 HSO  plan-1  HD1  0.020
 HSO  plan-1  HD2  0.020
 HSO  plan-1  HE1  0.020
 HSO  plan-1  HE2  0.020

