# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 22 16:46:17 2022
#   Inital geometry file: a 46 line input string
#   Ligand name: 4-hydroxy-L-threonine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[C@@H]([C@H](O)CO)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
 TH6  TH6  '4-hydroxy-L-threonine    '  L-peptide  17  9  .  2012-08-28  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_TH6
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
 TH6  N     N  NH2    0  -0.803  36.1268  27.5256  49.4552
 TH6  CA    C  CH1    0  -0.187  37.3792  27.2528  48.7619
 TH6  CB    C  CH1    0  -0.017  38.5995  27.8550  49.4753
 TH6  OB1   O  OH1    0  -0.674  38.3676  29.2531  49.5962
 TH6  CG    C  CH2    0  -0.184  39.9306  27.6238  48.7686
 TH6  OG1   O  OH1    0  -0.662  39.9806  28.1959  47.4825
 TH6  C     C  C      0   0.393  37.5624  25.7214  48.6287
 TH6  O     O  O      0  -0.603  37.9356  25.2800  47.5256
 TH6  OXT   O  OC    -1  -0.603  37.3369  25.0613  49.6644
 TH6  HN1   H  HNH2   0   0.323  36.1131  26.9649  50.2992
 TH6  HN2   H  HNH2   0   0.329  36.1061  28.4934  49.7520
 TH6  HA    H  HCH1   0   0.194  37.3200  27.6888  47.7599
 TH6  HB    H  HCH1   0   0.195  38.6671  27.3882  50.4688
 TH6  HB1   H  HOH1   0   0.450  38.9592  29.6037  50.2694
 TH6  HG1C  H  HCH2   0   0.193  40.7331  28.0174  49.4110
 TH6  HG2C  H  HCH2   0   0.219  40.1211  26.5553  48.6580
 TH6  HG1   H  HOH1   0   0.437  39.7126  29.1164  47.5736

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
 TH6  N    CA    single  1.458  0.019  1.458
 TH6  CA   CB    single  1.540  0.027  1.540
 TH6  CA   C     single  1.525  0.021  1.525
 TH6  CB   OB1   single  1.422  0.020  1.422
 TH6  CB   CG    single  1.525  0.020  1.525
 TH6  CG   OG1   single  1.409  0.020  1.409
 TH6  C    O     deloc   1.231  0.020  1.231
 TH6  C    OXT   deloc   1.249  0.020  1.249
 TH6  N    HN1   single  0.890  0.020  1.040
 TH6  N    HN2   single  0.890  0.020  1.040
 TH6  CA   HA    single  0.970  0.020  0.970
 TH6  CB   HB    single  0.970  0.020  1.090
 TH6  OB1  HB1   single  0.850  0.020  0.980
 TH6  CG   HG1C  single  0.970  0.020  1.090
 TH6  CG   HG2C  single  0.970  0.020  1.090
 TH6  OG1  HG1   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
 TH6  HN2   N    HN1   106.52  3.000
 TH6  HN2   N    CA    109.63  3.000
 TH6  HN1   N    CA    107.72  3.000
 TH6  HA    CA   C     109.00  3.000
 TH6  HA    CA   CB    109.00  3.000
 TH6  C     CA   CB    109.10  2.200
 TH6  HA    CA   N     110.00  3.000
 TH6  C     CA   N     111.00  2.800
 TH6  CB    CA   N     111.50  1.700
 TH6  HB    CB   CG    107.49  3.000
 TH6  HB    CB   OB1   110.52  3.000
 TH6  CG    CB   OB1   109.31  3.000
 TH6  HB    CB   CA    107.58  3.000
 TH6  CG    CB   CA    114.76  3.000
 TH6  OB1   CB   CA    107.17  3.000
 TH6  HB1   OB1  CB    108.50  3.000
 TH6  HG2C  CG   HG1C  106.39  3.000
 TH6  HG2C  CG   OG1   107.40  3.000
 TH6  HG1C  CG   OG1   111.21  3.000
 TH6  HG2C  CG   CB    110.36  3.000
 TH6  HG1C  CG   CB    108.17  3.000
 TH6  OG1   CG   CB    113.11  3.000
 TH6  HG1   OG1  CG    106.98  3.000
 TH6  OXT   C    O     126.98  3.000
 TH6  OXT   C    CA    115.48  3.000
 TH6  O     C    CA    120.80  1.700

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
 TH6  chir_01  CA  N    CB  C   negativ
 TH6  chir_02  CB  OB1  CA  CG  negativ

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
 TH6  plan-1  CA   0.020
 TH6  plan-1  C    0.020
 TH6  plan-1  O    0.020
 TH6  plan-1  OXT  0.020

