# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 22 15:41:48 2022
#   Inital geometry file: a 43 line input string
#   Ligand name: (2R,3R)-2-aminobutane-1,3-diol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@@H](O)[C@H](N)CO
#
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
 THO  THO  (2R,3R)-2-aminobutane-1,3-diol  L-peptide  18  7  .  2019-03-22  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_THO
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
 THO  N     N  NH2   0  -0.817  -5.0294  -1.5878   0.5068
 THO  CA    C  CH1   0  -0.165  -6.3632  -1.7754   1.0683
 THO  CB    C  CH1   0   0.052  -6.7192  -3.2374   1.3635
 THO  CG2   C  CH3   0  -0.689  -8.1203  -3.3971   1.9244
 THO  OG1   O  OH1   0  -0.668  -6.6481  -4.0249   0.1903
 THO  C     C  CH2   0  -0.134  -6.4472  -0.8936   2.3193
 THO  O     O  OH1   0  -0.676  -5.9328   0.3862   2.0558
 THO  H     H  HNH2  0   0.353  -4.3397  -2.1516   0.9915
 THO  H2    H  HNH2  0   0.364  -4.9900  -1.8261  -0.4743
 THO  HA    H  HCH1  0   0.232  -7.0761  -1.3927   0.3288
 THO  HB    H  HCH1  0   0.190  -5.9998  -3.6090   2.1117
 THO  HG21  H  HCH3  0   0.239  -8.3726  -4.4530   2.0266
 THO  HG22  H  HCH3  0   0.232  -8.2051  -2.9471   2.9125
 THO  HG23  H  HCH3  0   0.225  -8.8639  -2.9300   1.2752
 THO  HG1   H  HOH1  0   0.439  -5.7415  -4.0062  -0.1320
 THO  HC1   H  HCH2  0   0.176  -5.9013  -1.3856   3.1407
 THO  HC2   H  HCH2  0   0.214  -7.4846  -0.7891   2.6438
 THO  HO    H  HOH1  0   0.434  -5.2283   0.2209   1.4071

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
 THO  N    CA    single  1.458  0.019  1.458
 THO  N    H     single  0.860  0.020  0.860
 THO  N    H2    single  0.890  0.020  1.040
 THO  CA   CB    single  1.521  0.033  1.521
 THO  CA   C     single  1.525  0.021  1.525
 THO  CA   HA    single  0.970  0.020  0.970
 THO  CB   CG2   single  1.518  0.020  1.518
 THO  CB   OG1   single  1.415  0.020  1.415
 THO  CB   HB    single  0.970  0.020  1.090
 THO  CG2  HG21  single  0.970  0.020  1.090
 THO  CG2  HG22  single  0.970  0.020  1.090
 THO  CG2  HG23  single  0.970  0.020  1.090
 THO  OG1  HG1   single  0.850  0.020  0.980
 THO  C    O     single  1.231  0.020  1.231
 THO  C    HC1   single  0.970  0.020  1.090
 THO  C    HC2   single  0.970  0.020  1.090
 THO  O    HO    single  0.850  0.020  0.980

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
 THO  H2    N    H     107.85  3.000
 THO  H2    N    CA    112.26  3.000
 THO  H     N    CA    114.00  3.000
 THO  HA    CA   C     110.00  3.000
 THO  HA    CA   CB    109.00  3.000
 THO  C     CA   CB    110.50  1.500
 THO  HA    CA   N     110.00  3.000
 THO  C     CA   N     111.00  2.800
 THO  CB    CA   N     110.40  1.500
 THO  HB    CB   OG1   110.02  3.000
 THO  HB    CB   CG2   108.43  3.000
 THO  OG1   CB   CG2   107.11  3.000
 THO  HB    CB   CA    107.49  3.000
 THO  OG1   CB   CA    111.06  3.000
 THO  CG2   CB   CA    112.70  3.000
 THO  HG23  CG2  HG22  108.04  3.000
 THO  HG23  CG2  HG21  108.20  3.000
 THO  HG22  CG2  HG21  107.28  3.000
 THO  HG23  CG2  CB    111.34  3.000
 THO  HG22  CG2  CB    111.33  3.000
 THO  HG21  CG2  CB    110.50  3.000
 THO  HG1   OG1  CB    108.32  3.000
 THO  HC2   C    HC1   106.96  3.000
 THO  HC2   C    O     108.45  3.000
 THO  HC1   C    O     111.42  3.000
 THO  HC2   C    CA    110.47  3.000
 THO  HC1   C    CA    108.92  3.000
 THO  O     C    CA    120.80  1.700
 THO  HO    O    C     103.64  3.000

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
 THO  chir_01  CA  N    CB  C    negativ
 THO  chir_02  CB  OG1  CA  CG2  negativ

