# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 22 15:53:58 2022
#   Inital geometry file: a 57 line input string
#   Ligand name: O-acetyl-L-threonine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@@H](OC(C)=O)[C@H](N)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
 TH5  TH5  'O-acetyl-L-threonine     '  L-peptide  21  11  .  2012-08-28  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_TH5
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
 TH5  CAA   C  CH3    0  -0.771  17.9078  41.2158  -68.0558
 TH5  CAH   C  C      0   0.566  17.0974  41.4611  -66.8157
 TH5  OAD   O  O      0  -0.454  17.5206  42.0049  -65.8254
 TH5  OG1   O  O2     0  -0.466  15.8681  40.9764  -66.9339
 TH5  CB    C  CH1    0   0.020  14.9504  41.0641  -65.8210
 TH5  CG2   C  CH3    0  -0.684  15.1694  39.8769  -64.9017
 TH5  CA    C  CH1    0  -0.200  13.5467  41.1216  -66.4345
 TH5  C     C  C      0   0.399  12.5051  41.1897  -65.2895
 TH5  OXT   O  OC     0  -0.602  12.4281  42.2910  -64.7066
 TH5  N     N  NH2    0  -0.797  13.3414  42.2526  -67.3255
 TH5  O     O  O     -1  -0.598  11.8582  40.1572  -65.0394
 TH5  HAA1  H  HCH3   0   0.260  17.2976  41.2195  -68.9563
 TH5  HAA2  H  HCH3   0   0.261  18.6962  41.9594  -68.1444
 TH5  HAA3  H  HCH3   0   0.274  18.3822  40.2349  -67.9816
 TH5  HB    H  HCH1   0   0.225  15.1321  41.9977  -65.2819
 TH5  HG21  H  HCH3   0   0.227  14.9287  38.9385  -65.4032
 TH5  HG22  H  HCH3   0   0.237  16.2015  39.8271  -64.5557
 TH5  HG23  H  HCH3   0   0.240  14.5386  39.9561  -64.0176
 TH5  HA    H  HCH1   0   0.204  13.3900  40.1991  -67.0040
 TH5  HN1   H  HNH2   0   0.328  13.3684  43.1029  -66.7754
 TH5  HN2   H  HNH2   0   0.333  14.0941  42.3164  -67.9997

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
 TH5  CAA  CAH   single  1.502  0.020  1.502
 TH5  CAH  OAD   double  1.206  0.020  1.206
 TH5  CAH  OG1   single  1.327  0.020  1.327
 TH5  OG1  CB    single  1.445  0.020  1.445
 TH5  CB   CG2   single  1.517  0.020  1.517
 TH5  CB   CA    single  1.540  0.027  1.540
 TH5  CA   C     single  1.525  0.021  1.525
 TH5  CA   N     single  1.458  0.019  1.458
 TH5  C    OXT   deloc   1.248  0.020  1.248
 TH5  C    O     deloc   1.231  0.020  1.231
 TH5  CAA  HAA1  single  0.970  0.020  1.090
 TH5  CAA  HAA2  single  0.970  0.020  1.090
 TH5  CAA  HAA3  single  0.970  0.020  1.090
 TH5  CB   HB    single  0.970  0.020  1.090
 TH5  CG2  HG21  single  0.970  0.020  1.090
 TH5  CG2  HG22  single  0.970  0.020  1.090
 TH5  CG2  HG23  single  0.970  0.020  1.090
 TH5  CA   HA    single  0.970  0.020  0.970
 TH5  N    HN1   single  0.890  0.020  1.040
 TH5  N    HN2   single  0.890  0.020  1.040

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
 TH5  HAA3  CAA  HAA2  107.75  3.000
 TH5  HAA3  CAA  HAA1  107.63  3.000
 TH5  HAA2  CAA  HAA1  109.70  3.000
 TH5  HAA3  CAA  CAH   108.97  3.000
 TH5  HAA2  CAA  CAH   110.30  3.000
 TH5  HAA1  CAA  CAH   112.36  3.000
 TH5  OG1   CAH  OAD   124.26  3.000
 TH5  OG1   CAH  CAA   111.52  3.000
 TH5  OAD   CAH  CAA   124.21  3.000
 TH5  CB    OG1  CAH   119.84  3.000
 TH5  HB    CB   CA    108.52  3.000
 TH5  HB    CB   CG2   110.21  3.000
 TH5  CA    CB   CG2   113.83  3.000
 TH5  HB    CB   OG1   109.02  3.000
 TH5  CA    CB   OG1   105.99  3.000
 TH5  CG2   CB   OG1   109.11  3.000
 TH5  HG23  CG2  HG22  107.11  3.000
 TH5  HG23  CG2  HG21  107.94  3.000
 TH5  HG22  CG2  HG21  108.40  3.000
 TH5  HG23  CG2  CB    110.57  3.000
 TH5  HG22  CG2  CB    111.40  3.000
 TH5  HG21  CG2  CB    111.27  3.000
 TH5  HA    CA   N     110.00  3.000
 TH5  HA    CA   C     109.00  3.000
 TH5  N     CA   C     111.00  2.800
 TH5  HA    CA   CB    109.00  3.000
 TH5  N     CA   CB    111.50  1.700
 TH5  C     CA   CB    109.10  2.200
 TH5  O     C    OXT   127.33  3.000
 TH5  O     C    CA    120.80  1.700
 TH5  OXT   C    CA    115.17  3.000
 TH5  HN2   N    HN1   106.79  3.000
 TH5  HN2   N    CA    110.61  3.000
 TH5  HN1   N    CA    108.44  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
 TH5  Var_01  HAA1  CAA  CAH  OAD  -149.79  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
 TH5  chir_01  CB  OG1  CG2  CA  positiv
 TH5  chir_02  CA  N    CB   C   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
 TH5  plan-1  CA   0.020
 TH5  plan-1  C    0.020
 TH5  plan-1  OXT  0.020
 TH5  plan-1  O    0.020
 TH5  plan-2  CAA  0.020
 TH5  plan-2  CAH  0.020
 TH5  plan-2  OAD  0.020
 TH5  plan-2  OG1  0.020

