# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Mar 19 09:08:12 2022
#   Inital geometry file: a 50 line input string
#   Ligand name: O-methyl-L-threonine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CO[C@H](C)[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
 OLT  OLT  'O-methyl-L-threonine     '  L-peptide  19  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 OK
;

data_comp_OLT
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
 OLT  N     N  NH2    0  -0.809  23.2526  25.0292  18.6808
 OLT  CA    C  CH1    0  -0.239  22.8048  26.3907  18.4464
 OLT  C     C  C      0   0.416  21.4635  26.4220  17.6680
 OLT  O     O  O      0  -0.611  20.8671  27.5169  17.6715
 OLT  CB    C  CH1    0   0.036  23.7979  27.3638  17.7730
 OLT  OG1   O  O2     0  -0.491  23.8845  27.2465  16.3624
 OLT  CG2   C  CH3    0  -0.702  25.1714  27.3640  18.4342
 OLT  CD1   C  CH3    0  -0.404  24.3737  26.0419  15.8269
 OLT  OXT   O  OC    -1  -0.596  21.1039  25.3737  17.0973
 OLT  H     H  HNH2   0   0.336  23.1399  24.4804  17.8403
 OLT  H2    H  HNH2   0   0.335  24.2303  24.9980  18.9381
 OLT  HCA   H  HCH1   0   0.207  22.6117  26.8456  19.4276
 OLT  HB    H  HCH1   0   0.214  23.3710  28.3596  17.9185
 OLT  HG21  H  HCH3   0   0.236  25.8063  28.1387  18.0025
 OLT  HG22  H  HCH3   0   0.231  25.0710  27.5738  19.5002
 OLT  HG23  H  HCH3   0   0.219  25.7029  26.4153  18.3393
 OLT  HD11  H  HCH3   0   0.222  24.6308  26.2342  14.7840
 OLT  HD12  H  HCH3   0   0.200  25.2775  25.6782  16.3255
 OLT  HD13  H  HCH3   0   0.200  23.6301  25.2406  15.8426

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
 OLT  N    CA    single  1.458  0.019  1.458
 OLT  N    H     single  0.860  0.020  0.860
 OLT  N    H2    single  0.890  0.020  1.040
 OLT  CA   C     single  1.525  0.021  1.525
 OLT  CA   CB    single  1.540  0.027  1.540
 OLT  CA   HCA   single  0.970  0.020  1.090
 OLT  C    O     deloc   1.231  0.020  1.231
 OLT  C    OXT   deloc   1.247  0.020  1.247
 OLT  CB   OG1   single  1.418  0.020  1.418
 OLT  CB   CG2   single  1.524  0.020  1.524
 OLT  CB   HB    single  0.970  0.020  1.090
 OLT  OG1  CD1   single  1.406  0.020  1.406
 OLT  CG2  HG21  single  0.970  0.020  1.090
 OLT  CG2  HG22  single  0.970  0.020  1.090
 OLT  CG2  HG23  single  0.970  0.020  1.090
 OLT  CD1  HD11  single  0.970  0.020  1.090
 OLT  CD1  HD12  single  0.970  0.020  1.090
 OLT  CD1  HD13  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
 OLT  H2    N    H     107.62  3.000
 OLT  H2    N    CA    111.60  3.000
 OLT  H     N    CA    114.00  3.000
 OLT  HCA   CA   CB    103.97  3.000
 OLT  HCA   CA   C     106.73  3.000
 OLT  CB    CA   C     109.10  2.200
 OLT  HCA   CA   N     107.35  3.000
 OLT  CB    CA   N     111.50  1.700
 OLT  C     CA   N     111.00  2.800
 OLT  OXT   C    O     127.00  3.000
 OLT  OXT   C    CA    117.53  3.000
 OLT  O     C    CA    120.80  1.700
 OLT  HB    CB   CG2   107.10  3.000
 OLT  HB    CB   OG1   103.39  3.000
 OLT  CG2   CB   OG1   112.11  3.000
 OLT  HB    CB   CA    105.35  3.000
 OLT  CG2   CB   CA    112.97  3.000
 OLT  OG1   CB   CA    114.88  3.000
 OLT  CD1   OG1  CB    118.10  3.000
 OLT  HG23  CG2  HG22  107.27  3.000
 OLT  HG23  CG2  HG21  107.42  3.000
 OLT  HG22  CG2  HG21  107.68  3.000
 OLT  HG23  CG2  CB    113.64  3.000
 OLT  HG22  CG2  CB    109.93  3.000
 OLT  HG21  CG2  CB    110.66  3.000
 OLT  HD13  CD1  HD12  108.15  3.000
 OLT  HD13  CD1  HD11  107.65  3.000
 OLT  HD12  CD1  HD11  107.43  3.000
 OLT  HD13  CD1  OG1   112.69  3.000
 OLT  HD12  CD1  OG1   113.48  3.000
 OLT  HD11  CD1  OG1   107.16  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
 OLT  Var_01  HD11  CD1  OG1  CB  -164.32  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
 OLT  chir_01  CA  N    C   CB   positiv
 OLT  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
 OLT  plan-1  CA   0.020
 OLT  plan-1  C    0.020
 OLT  plan-1  O    0.020
 OLT  plan-1  OXT  0.020

