# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar  8 14:58:29 2022
#   Inital geometry file: a 44 line input string
#   Ligand name: D-allothreonine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@@H](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
 2TL  2TL  'D-allothreonine          '  D-peptide  16  8  .  2016-04-22  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_2TL
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
 2TL  N     N  NH2    0  -0.808  -15.7232   2.3675  -3.7667
 2TL  CA    C  CH1    0  -0.218  -16.0463   1.2612  -4.6692
 2TL  CB    C  CH1    0   0.031  -16.3837   1.8011  -6.0657
 2TL  OG1   O  OH1    0  -0.705  -17.5680   2.5632  -6.0685
 2TL  CG2   C  CH3    0  -0.683  -16.4403   0.6716  -7.0897
 2TL  C     C  C      0   0.442  -17.2088   0.4722  -4.0192
 2TL  O     O  O      0  -0.609  -18.3804   0.7776  -4.3684
 2TL  OXT   O  OC    -1  -0.580  -16.9002  -0.3744  -3.1686
 2TL  H     H  HNH2   0   0.337  -15.4626   1.9912  -2.8632
 2TL  H2    H  HNH2   0   0.336  -14.8963   2.8437  -4.1089
 2TL  HA    H  HCH1   0   0.186  -15.2009   0.5667  -4.7882
 2TL  HB    H  HCH1   0   0.194  -15.5656   2.4722  -6.3626
 2TL  HG1   H  HOH1   0   0.429  -18.1598   2.0332  -5.4851
 2TL  HG21  H  HCH3   0   0.224  -16.6479   1.0650  -8.0858
 2TL  HG22  H  HCH3   0   0.211  -15.4925   0.1325  -7.1384
 2TL  HG23  H  HCH3   0   0.214  -17.2230  -0.0509  -6.8483

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
 2TL  N    CA    single  1.458  0.019  1.458
 2TL  CA   CB    single  1.521  0.033  1.521
 2TL  CA   C     single  1.525  0.021  1.525
 2TL  CB   OG1   single  1.408  0.020  1.408
 2TL  CB   CG2   single  1.526  0.020  1.526
 2TL  C    O     deloc   1.231  0.020  1.231
 2TL  C    OXT   deloc   1.239  0.020  1.239
 2TL  N    H     single  0.860  0.020  0.860
 2TL  N    H2    single  0.890  0.020  1.040
 2TL  CA   HA    single  0.970  0.020  0.970
 2TL  CB   HB    single  0.970  0.020  1.090
 2TL  OG1  HG1   single  0.850  0.020  0.980
 2TL  CG2  HG21  single  0.970  0.020  1.090
 2TL  CG2  HG22  single  0.970  0.020  1.090
 2TL  CG2  HG23  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
 2TL  H2    N    H     105.41  3.000
 2TL  H2    N    CA    109.08  3.000
 2TL  H     N    CA    114.00  3.000
 2TL  HA    CA   C     110.00  3.000
 2TL  HA    CA   CB    109.00  3.000
 2TL  C     CA   CB    110.50  1.500
 2TL  HA    CA   N     110.00  3.000
 2TL  C     CA   N     111.00  2.800
 2TL  CB    CA   N     110.40  1.500
 2TL  HB    CB   CG2   107.36  3.000
 2TL  HB    CB   OG1   107.16  3.000
 2TL  CG2   CB   OG1   111.60  3.000
 2TL  HB    CB   CA    107.28  3.000
 2TL  CG2   CB   CA    111.00  3.000
 2TL  OG1   CB   CA    112.15  3.000
 2TL  HG1   OG1  CB    102.29  3.000
 2TL  HG23  CG2  HG22  107.78  3.000
 2TL  HG23  CG2  HG21  107.70  3.000
 2TL  HG22  CG2  HG21  107.61  3.000
 2TL  HG23  CG2  CB    111.59  3.000
 2TL  HG22  CG2  CB    111.31  3.000
 2TL  HG21  CG2  CB    110.67  3.000
 2TL  OXT   C    O     125.97  3.000
 2TL  OXT   C    CA    120.80  1.700
 2TL  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
 2TL  chir_01  CA  N    CB  C    positiv
 2TL  chir_02  CB  OG1  CA  CG2  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
 2TL  plan-1  CA   0.020
 2TL  plan-1  C    0.020
 2TL  plan-1  O    0.020
 2TL  plan-1  OXT  0.020

