# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  8 09:21:19 2020
#   Inital geometry file: a 35 line input string
#   Ligand name: (2R)-2-aminopropan-1-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[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
 2A3  2A3  '(2R)-2-aminopropan-1-ol  '  ligand  14  5  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_2A3
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
 2A3  C1    C  CH2   0  -0.143  -0.9286  -0.0848  -0.6625
 2A3  N1    N  NH2   0  -0.792   1.0025  -1.2089   0.3095
 2A3  O1    O  OH1   0  -0.677  -1.6182  -0.0554   0.5691
 2A3  C2    C  CH1   0  -0.125   0.5669  -0.0126  -0.4039
 2A3  C3    C  CH3   0  -0.665   0.9727   1.2981   0.2700
 2A3  H1    H  HCH2  0   0.198  -1.1442  -1.0059  -1.2191
 2A3  H1A   H  HCH2  0   0.190  -1.2183   0.7570  -1.3055
 2A3  HN1   H  HNH2  0   0.342   2.0083  -1.1789   0.4225
 2A3  HN1A  H  HNH2  0   0.334   0.6249  -1.1921   1.2495
 2A3  HO1   H  HOH1  0   0.454  -2.5579  -0.1464   0.3899
 2A3  H2    H  HCH1  0   0.224   1.0356  -0.0421  -1.3931
 2A3  H3    H  HCH3  0   0.220   0.5337   1.3902   1.2647
 2A3  H3A   H  HCH3  0   0.224   2.0573   1.3511   0.3790
 2A3  H3B   H  HCH3  0   0.215   0.6590   2.1647  -0.3158

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
 2A3  C1  O1    single  1.412  0.020  1.412
 2A3  C1  C2    single  1.519  0.020  1.519
 2A3  N1  C2    single  1.459  0.020  1.459
 2A3  C2  C3    single  1.529  0.020  1.529
 2A3  C1  H1    single  0.970  0.020  1.090
 2A3  C1  H1A   single  0.970  0.020  1.090
 2A3  N1  HN1   single  0.890  0.020  1.040
 2A3  N1  HN1A  single  0.890  0.020  1.040
 2A3  O1  HO1   single  0.850  0.020  0.980
 2A3  C2  H2    single  0.970  0.020  1.090
 2A3  C3  H3    single  0.970  0.020  1.090
 2A3  C3  H3A   single  0.970  0.020  1.090
 2A3  C3  H3B   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
 2A3  H1A   C1  H1   107.13  3.000
 2A3  H1A   C1  C2   108.84  3.000
 2A3  H1    C1  C2   108.63  3.000
 2A3  H1A   C1  O1   111.47  3.000
 2A3  H1    C1  O1   111.34  3.000
 2A3  C2    C1  O1   109.34  3.000
 2A3  HN1A  N1  HN1  105.44  3.000
 2A3  HN1A  N1  C2   109.19  3.000
 2A3  HN1   N1  C2   109.07  3.000
 2A3  HO1   O1  C1   108.24  3.000
 2A3  H2    C2  C3   107.92  3.000
 2A3  H2    C2  N1   106.96  3.000
 2A3  C3    C2  N1   114.09  3.000
 2A3  H2    C2  C1   105.44  3.000
 2A3  C3    C2  C1   112.15  3.000
 2A3  N1    C2  C1   109.76  3.000
 2A3  H3B   C3  H3A  107.49  3.000
 2A3  H3B   C3  H3   107.84  3.000
 2A3  H3A   C3  H3   107.73  3.000
 2A3  H3B   C3  C2   111.58  3.000
 2A3  H3A   C3  C2   110.46  3.000
 2A3  H3    C3  C2   111.56  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
 2A3  chir_01  C2  C1  N1  C3  positiv

