# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 22 17:04:10 2022
#   Inital geometry file: a 57 line input string
#   Ligand name: N-acetyl-L-threonine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@@H](O)[C@H](NC(C)=O)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
 THC  THC  'N-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_THC
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
 THC  N     N  NH1    0  -0.613  14.2130  16.5359  35.4159
 THC  CN    C  C      0   0.506  14.5536  15.8216  36.4962
 THC  ON    O  O      0  -0.512  15.3994  14.9340  36.4957
 THC  CM    C  CH3    0  -0.775  13.8133  16.1897  37.7623
 THC  CA    C  CH1    0  -0.203  14.7795  16.3961  34.0936
 THC  CB    C  CH1    0   0.066  13.8068  15.6536  33.1670
 THC  OG1   O  OH1    0  -0.665  13.5001  14.4141  33.7752
 THC  CG2   C  CH3    0  -0.690  14.3753  15.4486  31.7699
 THC  C     C  C      0   0.408  15.0802  17.8077  33.5228
 THC  O     O  O      0  -0.598  14.2161  18.6750  33.7636
 THC  OXT   O  OC    -1  -0.591  16.1277  17.9415  32.8685
 THC  H     H  HNH1   0   0.380  13.5599  17.2972  35.5187
 THC  HM1   H  HCH3   0   0.258  13.2281  15.3328  38.0980
 THC  HM2   H  HCH3   0   0.256  14.5299  16.4180  38.5509
 THC  HM3   H  HCH3   0   0.242  13.1398  17.0373  37.6486
 THC  HA    H  HCH1   0   0.227  15.7035  15.8201  34.1688
 THC  HB    H  HCH1   0   0.184  12.8987  16.2699  33.0889
 THC  HG1   H  HOH1   0   0.445  12.8299  13.9816  33.2371
 THC  HG21  H  HCH3   0   0.226  13.6743  14.8775  31.1575
 THC  HG22  H  HCH3   0   0.230  14.5535  16.3934  31.2598
 THC  HG23  H  HCH3   0   0.220  15.3178  14.8992  31.8064

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
 THC  N    CN    single  1.339  0.020  1.339
 THC  N    CA    single  1.458  0.019  1.458
 THC  N    H     single  0.860  0.020  0.860
 THC  CN   ON    double  1.226  0.020  1.226
 THC  CN   CM    single  1.512  0.020  1.512
 THC  CM   HM1   single  0.970  0.020  1.090
 THC  CM   HM2   single  0.970  0.020  1.090
 THC  CM   HM3   single  0.970  0.020  1.090
 THC  CA   CB    single  1.540  0.027  1.540
 THC  CA   C     single  1.525  0.021  1.525
 THC  CA   HA    single  0.970  0.020  0.970
 THC  CB   OG1   single  1.414  0.020  1.414
 THC  CB   CG2   single  1.522  0.020  1.522
 THC  CB   HB    single  0.970  0.020  1.090
 THC  OG1  HG1   single  0.850  0.020  0.980
 THC  CG2  HG21  single  0.970  0.020  1.090
 THC  CG2  HG22  single  0.970  0.020  1.090
 THC  CG2  HG23  single  0.970  0.020  1.090
 THC  C    O     deloc   1.231  0.020  1.231
 THC  C    OXT   deloc   1.242  0.020  1.242

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
 THC  H     N    CA    114.00  3.000
 THC  H     N    CN    119.02  3.000
 THC  CA    N    CN    125.93  3.000
 THC  CM    CN   ON    120.95  3.000
 THC  CM    CN   N     114.90  3.000
 THC  ON    CN   N     124.14  3.000
 THC  HM3   CM   HM2   108.62  3.000
 THC  HM3   CM   HM1   108.18  3.000
 THC  HM2   CM   HM1   107.14  3.000
 THC  HM3   CM   CN    113.89  3.000
 THC  HM2   CM   CN    109.57  3.000
 THC  HM1   CM   CN    109.22  3.000
 THC  HA    CA   C     109.00  3.000
 THC  HA    CA   CB    109.00  3.000
 THC  C     CA   CB    109.10  2.200
 THC  HA    CA   N     110.00  3.000
 THC  C     CA   N     111.00  2.800
 THC  CB    CA   N     111.50  1.700
 THC  HB    CB   CG2   108.57  3.000
 THC  HB    CB   OG1   110.02  3.000
 THC  CG2   CB   OG1   110.95  3.000
 THC  HB    CB   CA    107.15  3.000
 THC  CG2   CB   CA    112.49  3.000
 THC  OG1   CB   CA    107.57  3.000
 THC  HG1   OG1  CB    107.73  3.000
 THC  HG23  CG2  HG22  108.13  3.000
 THC  HG23  CG2  HG21  108.05  3.000
 THC  HG22  CG2  HG21  107.23  3.000
 THC  HG23  CG2  CB    111.07  3.000
 THC  HG22  CG2  CB    111.99  3.000
 THC  HG21  CG2  CB    110.21  3.000
 THC  OXT   C    O     127.64  3.000
 THC  OXT   C    CA    117.07  3.000
 THC  O     C    CA    120.80  1.700

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
 THC  CONST_01  CA   N   CN  ON    0.00   0.0  0
 THC  CONST_02  CA   N   CN  CM  180.00   0.0  0
 THC  CONST_03  H    N   CN  ON  180.00   0.0  0
 THC  Var_01    HM1  CM  CN  N   117.27  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
 THC  chir_01  CA  N    CB  C    negativ
 THC  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
 THC  plan-1  N    0.020
 THC  plan-1  CN   0.020
 THC  plan-1  ON   0.020
 THC  plan-1  CM   0.020
 THC  plan-1  CA   0.020
 THC  plan-1  H    0.020
 THC  plan-2  CA   0.020
 THC  plan-2  C    0.020
 THC  plan-2  O    0.020
 THC  plan-2  OXT  0.020

