# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar  9 09:42:12 2022
#   Inital geometry file: a 44 line input string
#   Ligand name: L-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
 ALO  ALO  'L-allothreonine          '  L-peptide  16  8  .  2012-08-28  2022-03-11
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_ALO
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
 ALO  N     N  NH2    0  -0.818  12.0289  36.9670  3.0776
 ALO  CA    C  CH1    0  -0.186  10.6231  36.5661  3.0384
 ALO  CB    C  CH1    0   0.069   9.7503  37.8179  3.0740
 ALO  CG2   C  CH3    0  -0.701   9.9582  38.6509  4.3309
 ALO  OG1   O  OH1    0  -0.675   8.4059  37.3785  2.9725
 ALO  C     C  C      0   0.390  10.3528  35.7560  1.7439
 ALO  O     O  O      0  -0.609  10.5789  36.3443  0.6683
 ALO  OXT   O  OC    -1  -0.607   9.9493  34.5847  1.8869
 ALO  H     H  HNH2   0   0.340  12.6147  36.1619  2.8935
 ALO  H2    H  HNH2   0   0.338  12.2705  37.2543  4.0180
 ALO  HA    H  HCH1   0   0.170  10.3460  35.9396  3.9010
 ALO  HB    H  HCH1   0   0.177  10.0231  38.4289  2.2027
 ALO  HG21  H  HCH3   0   0.230   9.2870  39.5131  4.3425
 ALO  HG22  H  HCH3   0   0.218   9.7689  38.0639  5.2323
 ALO  HG23  H  HCH3   0   0.222  10.9735  39.0451  4.3863
 ALO  HG1   H  HOH1   0   0.442   7.8386  38.1552  2.9634

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
 ALO  N    CA    single  1.458  0.019  1.458
 ALO  N    H     single  0.860  0.020  0.860
 ALO  N    H2    single  0.890  0.020  1.040
 ALO  CA   CB    single  1.540  0.027  1.540
 ALO  CA   C     single  1.525  0.021  1.525
 ALO  CA   HA    single  0.970  0.020  0.970
 ALO  CB   CG2   single  1.522  0.020  1.522
 ALO  CB   OG1   single  1.418  0.020  1.418
 ALO  CB   HB    single  0.970  0.020  1.090
 ALO  CG2  HG21  single  0.970  0.020  1.090
 ALO  CG2  HG22  single  0.970  0.020  1.090
 ALO  CG2  HG23  single  0.970  0.020  1.090
 ALO  OG1  HG1   single  0.850  0.020  0.980
 ALO  C    O     deloc   1.231  0.020  1.231
 ALO  C    OXT   deloc   1.247  0.020  1.247

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
 ALO  H2    N    H     104.86  3.000
 ALO  H2    N    CA    109.39  3.000
 ALO  H     N    CA    114.00  3.000
 ALO  HA    CA   C     109.00  3.000
 ALO  HA    CA   CB    109.00  3.000
 ALO  C     CA   CB    109.10  2.200
 ALO  HA    CA   N     110.00  3.000
 ALO  C     CA   N     111.00  2.800
 ALO  CB    CA   N     111.50  1.700
 ALO  HB    CB   OG1   110.55  3.000
 ALO  HB    CB   CG2   108.45  3.000
 ALO  OG1   CB   CG2   110.99  3.000
 ALO  HB    CB   CA    107.19  3.000
 ALO  OG1   CB   CA    106.64  3.000
 ALO  CG2   CB   CA    112.95  3.000
 ALO  HG23  CG2  HG22  108.28  3.000
 ALO  HG23  CG2  HG21  106.63  3.000
 ALO  HG22  CG2  HG21  107.99  3.000
 ALO  HG23  CG2  CB    111.53  3.000
 ALO  HG22  CG2  CB    111.33  3.000
 ALO  HG21  CG2  CB    110.90  3.000
 ALO  HG1   OG1  CB    108.04  3.000
 ALO  OXT   C    O     126.93  3.000
 ALO  OXT   C    CA    116.83  3.000
 ALO  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
 ALO  chir_01  CA  N    CB  C    negativ
 ALO  chir_02  CB  OG1  CA  CG2  positiv

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

