# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May  6 06:49:10 2020
#   Inital geometry file: a 38 line input string
#   Ligand name: (3S)-3-aminodihydrofuran-2(3H)-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[C@H]1CCOC1=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
 HSL  HSL  (3S)-3-aminodihydrofuran-2(3H)-one  L-peptide  14  7  .  2022-03-18  2022-07-25
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_HSL
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
 HSL  N    N  NH2   0  -0.782   1.3213   1.6452  -0.1391
 HSL  CA   C  CH1   0  -0.248   0.3404   0.7387   0.3938
 HSL  C    C  C     0   0.550   0.4349  -0.7117  -0.0675
 HSL  O    O  O     0  -0.432   1.4226  -1.3391  -0.3361
 HSL  CB   C  CH2   0  -0.482  -1.1024   1.0749   0.0441
 HSL  CG   C  CH2   0  -0.162  -1.7856  -0.2739   0.2022
 HSL  OD   O  O2    0  -0.438  -0.7839  -1.2451  -0.1500
 HSL  H    H  HNH2  0   0.360   2.2477   1.3838   0.1723
 HSL  H2   H  HNH2  0   0.349   1.3337   1.6020  -1.1507
 HSL  HA   H  HCH1  0   0.296   0.4477   0.7178   1.4854
 HSL  HB2  H  HCH2  0   0.264  -1.5384   1.8379   0.6850
 HSL  HB3  H  HCH2  0   0.243  -1.1696   1.4202  -0.9907
 HSL  HG2  H  HCH2  0   0.234  -2.1009  -0.4537   1.2317
 HSL  HG3  H  HCH2  0   0.246  -2.6407  -0.4162  -0.4545

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
 HSL  N   CA   single  1.458  0.019  1.458
 HSL  N   H    single  0.860  0.020  0.860
 HSL  N   H2   single  0.890  0.020  1.040
 HSL  CA  C    single  1.525  0.021  1.525
 HSL  CA  CB   single  1.530  0.020  1.530
 HSL  CA  HA   single  0.970  0.020  0.970
 HSL  C   O    double  1.231  0.020  1.231
 HSL  C   OD   single  1.333  0.020  1.333
 HSL  CB  CG   single  1.520  0.020  1.520
 HSL  CB  HB2  single  0.970  0.020  1.090
 HSL  CB  HB3  single  0.970  0.020  1.090
 HSL  CG  OD   single  1.439  0.020  1.439
 HSL  CG  HG2  single  0.970  0.020  1.090
 HSL  CG  HG3  single  0.970  0.020  1.090

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
 HSL  H2   N   H    106.57  3.000
 HSL  H2   N   CA   110.59  3.000
 HSL  H    N   CA   114.00  3.000
 HSL  HA   CA  CB   109.00  3.000
 HSL  HA   CA  C    109.00  3.000
 HSL  CB   CA  C    110.10  1.900
 HSL  HA   CA  N    110.00  3.000
 HSL  CB   CA  N    110.50  1.700
 HSL  C    CA  N    111.00  2.800
 HSL  OD   C   O    121.96  3.000
 HSL  OD   C   CA   110.04  3.000
 HSL  O    C   CA   120.80  1.700
 HSL  HB3  CB  HB2  108.16  3.000
 HSL  HB3  CB  CG   110.56  3.000
 HSL  HB2  CB  CG   112.40  3.000
 HSL  HB3  CB  CA   110.21  3.000
 HSL  HB2  CB  CA   113.55  3.000
 HSL  CG   CB  CA   101.90  3.000
 HSL  HG3  CG  HG2  108.71  3.000
 HSL  HG3  CG  OD   108.13  3.000
 HSL  HG2  CG  OD   108.71  3.000
 HSL  HG3  CG  CB   114.00  3.000
 HSL  HG2  CG  CB   111.96  3.000
 HSL  OD   CG  CB   105.10  3.000
 HSL  CG   OD  C    110.56  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
 HSL  Var_01  CB  CG  OD  C  19.70  30.0  1

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
 HSL  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
 HSL  plan-1  CA  0.020
 HSL  plan-1  C   0.020
 HSL  plan-1  O   0.020
 HSL  plan-1  OD  0.020

