# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  8 09:14:36 2020
#   Inital geometry file: a 35 line input string
#   Ligand name: (2S)-2-azanylpropan-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
 2A1  2A1  '(2S)-2-azanylpropan-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 GRAND
;

data_comp_2A1
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
 2A1  C1    C  CH2   0  -0.152  -0.9192   0.1641  -0.6442
 2A1  N1    N  NH2   0  -0.797   1.0773   1.0807   0.4322
 2A1  O1    O  OH1   0  -0.670  -1.6244   0.0285   0.5674
 2A1  C2    C  CH1   0  -0.103   0.5752   0.0055  -0.4164
 2A1  C3    C  CH3   0  -0.660   0.9255  -1.3394   0.2037
 2A1  H1    H  HCH2  0   0.193  -1.2301  -0.5895  -1.3802
 2A1  H1A   H  HCH2  0   0.195  -1.1027   1.1456  -1.1063
 2A1  HN1   H  HNH2  0   0.340   2.0842   0.9999   0.5058
 2A1  HN1A  H  HNH2  0   0.338   0.9132   1.9717  -0.0217
 2A1  HO1   H  HOH1  0   0.451  -2.5636   0.0688   0.3686
 2A1  H2    H  HCH1  0   0.198   1.0173   0.0312  -1.4251
 2A1  H3    H  HCH3  0   0.223   0.5049  -1.4384   1.2042
 2A1  H3A   H  HCH3  0   0.219   0.5501  -2.1610  -0.4079
 2A1  H3B   H  HCH3  0   0.225   2.0076  -1.4594   0.2820

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
 2A1  C1  O1    single  1.408  0.020  1.408
 2A1  C1  C2    single  1.520  0.020  1.520
 2A1  N1  C2    single  1.459  0.020  1.459
 2A1  C2  C3    single  1.522  0.020  1.522
 2A1  C1  H1    single  0.970  0.020  1.090
 2A1  C1  H1A   single  0.970  0.020  1.090
 2A1  N1  HN1   single  0.890  0.020  1.040
 2A1  N1  HN1A  single  0.890  0.020  1.040
 2A1  O1  HO1   single  0.850  0.020  0.980
 2A1  C2  H2    single  0.970  0.020  1.090
 2A1  C3  H3    single  0.970  0.020  1.090
 2A1  C3  H3A   single  0.970  0.020  1.090
 2A1  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
 2A1  H1A   C1  H1   106.47  3.000
 2A1  H1A   C1  C2   108.67  3.000
 2A1  H1    C1  C2   107.89  3.000
 2A1  H1A   C1  O1   111.33  3.000
 2A1  H1    C1  O1   111.63  3.000
 2A1  C2    C1  O1   110.69  3.000
 2A1  HN1A  N1  HN1  105.29  3.000
 2A1  HN1A  N1  C2   109.37  3.000
 2A1  HN1   N1  C2   109.00  3.000
 2A1  HO1   O1  C1   107.90  3.000
 2A1  H2    C2  C3   107.54  3.000
 2A1  H2    C2  N1   112.17  3.000
 2A1  C3    C2  N1   109.58  3.000
 2A1  H2    C2  C1   104.77  3.000
 2A1  C3    C2  C1   112.31  3.000
 2A1  N1    C2  C1   110.41  3.000
 2A1  H3B   C3  H3A  107.36  3.000
 2A1  H3B   C3  H3   107.86  3.000
 2A1  H3A   C3  H3   108.27  3.000
 2A1  H3B   C3  C2   110.77  3.000
 2A1  H3A   C3  C2   110.98  3.000
 2A1  H3    C3  C2   111.44  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
 2A1  chir_01  C2  C1  N1  C3  negativ

