# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May  6 06:49:21 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  16  8  .  2022-09-22  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND (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  -0.795   1.7826   0.3891   0.2887
 HSE  C1   C  CH1    0  -0.216   0.3321   0.4962   0.2992
 HSE  C2   C  C      0   0.409  -0.2473  -0.0630   1.6184
 HSE  C3   C  CH2    0  -0.466  -0.3863  -0.1978  -0.8707
 HSE  O1   O  O      0  -0.606   0.4623  -0.8585   2.2640
 HSE  O2   O  OC    -1  -0.622  -1.4053   0.3016   1.9063
 HSE  C4   C  CH2    0  -0.139   0.0042   0.3546  -2.2277
 HSE  O3   O  OH1    0  -0.676  -0.7614  -0.2907  -3.2250
 HSE  HN1  H  HNH2   0   0.331   2.1545   0.6220  -0.6231
 HSE  HN2  H  HNH2   0   0.327   2.0427  -0.5712   0.4748
 HSE  H1   H  HCH1   0   0.204   0.0771   1.5621   0.2500
 HSE  H31  H  HCH2   0   0.214  -0.1742  -1.2728  -0.8375
 HSE  H32  H  HCH2   0   0.219  -1.4647  -0.0748  -0.7397
 HSE  H41  H  HCH2   0   0.186  -0.1635   1.4410  -2.2350
 HSE  H42  H  HCH2   0   0.179   1.0769   0.1998  -2.4017
 HSE  HO3  H  HOH1   0   0.451  -0.4755   0.0394  -4.0815

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  1.454  0.020  1.454
 HSE  NA  HN1  single  0.890  0.020  1.040
 HSE  NA  HN2  single  0.890  0.020  1.040
 HSE  C1  C2   single  1.546  0.020  1.546
 HSE  C1  C3   single  1.538  0.020  1.538
 HSE  C1  H1   single  0.970  0.020  1.090
 HSE  C2  O1   deloc   1.246  0.020  1.246
 HSE  C2  O2   deloc   1.248  0.020  1.248
 HSE  C3  C4   single  1.516  0.020  1.516
 HSE  C3  H31  single  0.970  0.020  1.090
 HSE  C3  H32  single  0.970  0.020  1.090
 HSE  C4  O3   single  1.413  0.020  1.413
 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  106.84  3.000
 HSE  HN2  NA  C1   108.95  3.000
 HSE  HN1  NA  C1   110.86  3.000
 HSE  H1   C1  C3   107.20  3.000
 HSE  H1   C1  C2   107.62  3.000
 HSE  C3   C1  C2   108.11  3.000
 HSE  H1   C1  NA   107.64  3.000
 HSE  C3   C1  NA   115.28  3.000
 HSE  C2   C1  NA   110.69  3.000
 HSE  O2   C2  O1   126.55  3.000
 HSE  O2   C2  C1   116.04  3.000
 HSE  O1   C2  C1   117.37  3.000
 HSE  H32  C3  H31  107.31  3.000
 HSE  H32  C3  C4   108.68  3.000
 HSE  H31  C3  C4   109.54  3.000
 HSE  H32  C3  C1   108.59  3.000
 HSE  H31  C3  C1   109.21  3.000
 HSE  C4   C3  C1   113.33  3.000
 HSE  H42  C4  H41  106.70  3.000
 HSE  H42  C4  O3   110.68  3.000
 HSE  H41  C4  O3   111.34  3.000
 HSE  H42  C4  C3   110.01  3.000
 HSE  H41  C4  C3   109.07  3.000
 HSE  O3   C4  C3   109.01  3.000
 HSE  HO3  O3  C4   108.11  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  Var_01  O3  C4  C3  C1  -176.67  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

