# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May  6 06:43:57 2020
#   Inital geometry file: a 44 line input string
#   Ligand name: L-homoserine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[C@@H](CCO)C(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
 HSE  HSE  'L-homoserine             '  L-peptide  17  8  .  2022-09-22  2023-02-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT (side chain)
;

data_comp_HSE
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
 HSE  NA   N  NH2   0  -0.784   1.8143   0.3781   0.2920
 HSE  C1   C  CH1   0  -0.228   0.3720   0.4892   0.3353
 HSE  C2   C  C     0   0.552  -0.1182  -0.0247   1.6748
 HSE  C3   C  CH2   0  -0.475  -0.3934  -0.2346  -0.7889
 HSE  O1   O  O     0  -0.438   0.5251  -0.7208   2.4179
 HSE  O2   O  OH1   0  -0.594  -1.3646   0.3572   1.9284
 HSE  C4   C  CH2   0  -0.139   0.0034   0.2736  -2.1630
 HSE  O3   O  OH1   0  -0.672  -0.7983  -0.3754  -3.1251
 HSE  HN1  H  HNH2  0   0.358   2.1688   0.8397  -0.5347
 HSE  HN2  H  HNH2  0   0.346   2.0947  -0.5929   0.2215
 HSE  H1   H  HCH1  0   0.272   0.1201   1.5539   0.2823
 HSE  H31  H  HCH2  0   0.237  -0.2020  -1.3108  -0.7250
 HSE  H32  H  HCH2  0   0.243  -1.4680  -0.0867  -0.6590
 HSE  HO2  H  HOH1  0   0.482  -1.6655  -0.0232   2.7674
 HSE  H41  H  HCH2  0   0.193  -0.1313   1.3640  -2.1960
 HSE  H42  H  HCH2  0   0.191   1.0678   0.0786  -2.3404
 HSE  HO3  H  HOH1  0   0.454  -0.5103  -0.0891  -3.9966

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
 HSE  NA  C1   single  1.447  0.020  1.447
 HSE  NA  HN1  single  0.890  0.020  1.040
 HSE  NA  HN2  single  0.890  0.020  1.040
 HSE  C1  C2   single  1.516  0.020  1.516
 HSE  C1  C3   single  1.541  0.020  1.541
 HSE  C1  H1   single  0.970  0.020  1.090
 HSE  C2  O1   double  1.204  0.020  1.204
 HSE  C2  O2   single  1.328  0.020  1.328
 HSE  C3  C4   single  1.518  0.020  1.518
 HSE  C3  H31  single  0.970  0.020  1.090
 HSE  C3  H32  single  0.970  0.020  1.090
 HSE  O2  HO2  single  0.850  0.020  0.980
 HSE  C4  O3   single  1.411  0.020  1.411
 HSE  C4  H41  single  0.970  0.020  1.090
 HSE  C4  H42  single  0.970  0.020  1.090
 HSE  O3  HO3  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
 HSE  HN2  NA  HN1  106.47  3.000
 HSE  HN2  NA  C1   110.58  3.000
 HSE  HN1  NA  C1   109.81  3.000
 HSE  H1   C1  C3   107.88  3.000
 HSE  H1   C1  C2   107.33  3.000
 HSE  C3   C1  C2   108.96  3.000
 HSE  H1   C1  NA   107.60  3.000
 HSE  C3   C1  NA   115.92  3.000
 HSE  C2   C1  NA   108.83  3.000
 HSE  O2   C2  O1   123.35  3.000
 HSE  O2   C2  C1   112.01  3.000
 HSE  O1   C2  C1   124.63  3.000
 HSE  H32  C3  H31  107.34  3.000
 HSE  H32  C3  C4   108.63  3.000
 HSE  H31  C3  C4   109.65  3.000
 HSE  H32  C3  C1   109.77  3.000
 HSE  H31  C3  C1   109.41  3.000
 HSE  C4   C3  C1   111.93  3.000
 HSE  HO2  O2  C2   110.11  3.000
 HSE  H42  C4  H41  106.89  3.000
 HSE  H42  C4  O3   111.07  3.000
 HSE  H41  C4  O3   111.48  3.000
 HSE  H42  C4  C3   109.92  3.000
 HSE  H41  C4  C3   109.10  3.000
 HSE  O3   C4  C3   108.35  3.000
 HSE  HO3  O3  C4   108.12  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
 HSE  CONST_01  HO2  O2  C2  C1   180.00   0.0  0
 HSE  Var_01    O3   C4  C3  C1  -176.34  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
 HSE  chir_01  C1  NA  C2  C3  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
 HSE  plan-1  C1   0.020
 HSE  plan-1  C2   0.020
 HSE  plan-1  O1   0.020
 HSE  plan-1  O2   0.020
 HSE  plan-1  HO2  0.020

