# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Jul 21 05:00:17 2021
#   Inital geometry file: a 35 line input string
#   Ligand name: (2~{R})-1-azanylpropan-2-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@@H](O)CN
#
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
 J3K  J3K  (2~{R})-1-azanylpropan-2-ol  ligand  14  5  .  2022-03-22  2022-07-25
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_J3K
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
 J3K  N    N  NH2   0  -0.815   -8.1655  17.8575  15.4935
 J3K  C    C  CH2   0  -0.308   -8.9957  18.0995  14.3216
 J3K  C1   C  CH1   0   0.052  -10.1519  19.0161  14.7160
 J3K  C3   C  CH3   0  -0.679  -11.1846  19.1332  13.6142
 J3K  O1   O  OH1   0  -0.690  -10.7630  18.5119  15.8845
 J3K  H3   H  HNH2  0   0.362   -7.6015  17.0286  15.3681
 J3K  H4   H  HNH2  0   0.352   -7.5220  18.6254  15.6374
 J3K  H1   H  HCH2  0   0.222   -9.4016  17.1398  13.9892
 J3K  H2   H  HCH2  0   0.209   -8.4565  18.5319  13.4700
 J3K  H5   H  HCH1  0   0.182   -9.7352  20.0187  14.9096
 J3K  H6   H  HCH3  0   0.234  -12.0090  19.7841  13.9085
 J3K  H31  H  HCH3  0   0.224  -10.7353  19.5582  12.7159
 J3K  H32  H  HCH3  0   0.220  -11.5970  18.1555  13.3568
 J3K  H7   H  HOH1  0   0.435  -10.0253  18.1337  16.3903

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
 J3K  C3  C1   single  1.515  0.020  1.515
 J3K  C   C1   single  1.527  0.020  1.527
 J3K  C   N    single  1.456  0.020  1.456
 J3K  C1  O1   single  1.412  0.020  1.412
 J3K  N   H3   single  0.890  0.020  1.040
 J3K  N   H4   single  0.890  0.020  1.040
 J3K  C   H1   single  0.970  0.020  1.090
 J3K  C   H2   single  0.970  0.020  1.090
 J3K  C1  H5   single  0.970  0.020  1.090
 J3K  C3  H6   single  0.970  0.020  1.090
 J3K  C3  H31  single  0.970  0.020  1.090
 J3K  C3  H32  single  0.970  0.020  1.090
 J3K  O1  H7   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
 J3K  H4   N   H3   106.57  3.000
 J3K  H4   N   C    110.53  3.000
 J3K  H3   N   C    110.77  3.000
 J3K  H2   C   H1   107.01  3.000
 J3K  H2   C   C1   109.64  3.000
 J3K  H1   C   C1   108.91  3.000
 J3K  H2   C   N    114.20  3.000
 J3K  H1   C   N    108.07  3.000
 J3K  C1   C   N    108.87  3.000
 J3K  H5   C1  O1   110.06  3.000
 J3K  H5   C1  C3   108.36  3.000
 J3K  O1   C1  C3   109.55  3.000
 J3K  H5   C1  C    107.75  3.000
 J3K  O1   C1  C    109.09  3.000
 J3K  C3   C1  C    112.00  3.000
 J3K  H32  C3  H31  108.09  3.000
 J3K  H32  C3  H6   108.21  3.000
 J3K  H31  C3  H6   107.52  3.000
 J3K  H32  C3  C1   111.09  3.000
 J3K  H31  C3  C1   110.39  3.000
 J3K  H6   C3  C1   111.41  3.000
 J3K  H7   O1  C1   103.97  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
 J3K  Var_01  H3  N  C  C1  160.17  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
 J3K  chir_01  C1  C3  C  O1  positiv

