# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 25 20:12:14 2020
#   Inital geometry file: a 44 line input string
#   Ligand name: (2R)-4-amino-2-hydroxybutanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NCC[C@@H](O)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
 42B  42B  '(2R)-4-amino-2-hydroxybutanoic acid'  ligand  17  8  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_42B
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
 42B  N1    N  NH2   0  -0.857  -1.6189   1.9292  -0.7813
 42B  C3    C  C     0   0.528  -0.7172  -0.6784   2.6818
 42B  O3    O  O     0  -0.572  -1.4482  -0.5084   3.6218
 42B  C4    C  CH1   0  -0.005   0.2814   0.3374   2.1646
 42B  O4    O  OH1   0  -0.646   0.2843   1.3971   3.0812
 42B  C5    C  CH2   0  -0.516  -0.0498   0.7839   0.7378
 42B  C6    C  CH2   0  -0.239  -1.4335   1.4090   0.5759
 42B  H1N1  H  HNH2  0   0.354  -2.0120   2.8587  -0.7590
 42B  H1N2  H  HNH2  0   0.340  -2.2687   1.3596  -1.3022
 42B  H4    H  HCH1  0   0.258   1.2600  -0.1665   2.1370
 42B  HA    H  HOH1  0   0.477   0.7877   2.1211   2.6967
 42B  H5C1  H  HCH2  0   0.239   0.7085   1.5091   0.4256
 42B  H5C2  H  HCH2  0   0.277   0.0576  -0.0676   0.0626
 42B  H6C1  H  HCH2  0   0.238  -1.5515   2.2153   1.3020
 42B  H6C2  H  HCH2  0   0.187  -2.1999   0.6657   0.8258
 42B  HO'   H  HOH1  0   0.455  -1.3933  -2.3958   2.2482
 42B  O31   O  OH1   0  -0.518  -0.7284  -1.7694   1.9253

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
 42B  N1   C6    single  1.465  0.020  1.465
 42B  N1   H1N1  single  0.890  0.020  1.040
 42B  N1   H1N2  single  0.890  0.020  1.040
 42B  C3   O3    double  1.203  0.020  1.203
 42B  C3   C4    single  1.515  0.020  1.515
 42B  C3   O31   single  1.328  0.020  1.328
 42B  C4   O4    single  1.401  0.020  1.401
 42B  C4   C5    single  1.531  0.020  1.531
 42B  C4   H4    single  0.970  0.020  1.090
 42B  O4   HA    single  0.850  0.020  0.980
 42B  C5   C6    single  1.527  0.020  1.527
 42B  C5   H5C1  single  0.970  0.020  1.090
 42B  C5   H5C2  single  0.970  0.020  1.090
 42B  C6   H6C1  single  0.970  0.020  1.090
 42B  C6   H6C2  single  0.970  0.020  1.090
 42B  O31  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
 42B  H1N2  N1   H1N1  106.29  3.000
 42B  H1N2  N1   C6    111.05  3.000
 42B  H1N1  N1   C6    110.84  3.000
 42B  O31   C3   C4    111.22  3.000
 42B  O31   C3   O3    123.79  3.000
 42B  C4    C3   O3    124.92  3.000
 42B  H4    C4   C5    107.60  3.000
 42B  H4    C4   O4    111.14  3.000
 42B  C5    C4   O4    112.92  3.000
 42B  H4    C4   C3    106.70  3.000
 42B  C5    C4   C3    111.77  3.000
 42B  O4    C4   C3    106.56  3.000
 42B  HA    O4   C4    107.99  3.000
 42B  H5C2  C5   H5C1  105.79  3.000
 42B  H5C2  C5   C6    110.04  3.000
 42B  H5C1  C5   C6    109.04  3.000
 42B  H5C2  C5   C4    109.11  3.000
 42B  H5C1  C5   C4    108.01  3.000
 42B  C6    C5   C4    114.47  3.000
 42B  H6C2  C6   H6C1  105.88  3.000
 42B  H6C2  C6   C5    109.37  3.000
 42B  H6C1  C6   C5    109.26  3.000
 42B  H6C2  C6   N1    111.30  3.000
 42B  H6C1  C6   N1    109.90  3.000
 42B  C5    C6   N1    110.99  3.000
 42B  HO'   O31  C3    110.32  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
 42B  CONST_01  HO'   O31  C3  O3     0.00   0.0  0
 42B  Var_01    C4    C5   C6  N1   174.29  30.0  1
 42B  Var_02    H1N1  N1   C6  C5  -133.45  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
 42B  chir_01  C4  C3  O4  C5  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
 42B  plan-1  C3   0.020
 42B  plan-1  O3   0.020
 42B  plan-1  C4   0.020
 42B  plan-1  HO'  0.020
 42B  plan-1  O31  0.020

