# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  2 01:21:32 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  16  8  .  2022-07-23  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

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  -0.801  -1.6140   2.0416  -0.7763
 42B  C3    C  C      0   0.379  -0.7550  -0.6886   2.5914
 42B  O3    O  O      0  -0.602  -1.4440  -0.4322   3.5927
 42B  C4    C  CH1    0  -0.076   0.2603   0.3686   2.1147
 42B  O4    O  OH1    0  -0.672   0.3064   1.4376   3.0376
 42B  C5    C  CH2    0  -0.473  -0.0688   0.8522   0.7020
 42B  C6    C  CH2    0  -0.272  -1.4420   1.4932   0.5631
 42B  H1N1  H  HNH2   0   0.343  -2.5346   2.4550  -0.8544
 42B  H1N2  H  HNH2   0   0.335  -1.6008   1.2844  -1.4491
 42B  H4    H  HCH1   0   0.199   1.2424  -0.1278   2.0635
 42B  HA    H  HOH1   0   0.438   0.9308   2.0844   2.6947
 42B  H5C1  H  HCH2   0   0.216   0.6908   1.5726   0.3773
 42B  H5C2  H  HCH2   0   0.216   0.0081   0.0014   0.0199
 42B  H6C1  H  HCH2   0   0.208  -1.5349   2.3119   1.2803
 42B  H6C2  H  HCH2   0   0.192  -2.2134   0.7571   0.8303
 42B  O31   O  OC    -1  -0.628  -0.7884  -1.7299   1.9021

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  1.458  0.020  1.458
 42B  N1  H1N1  single  0.890  0.020  1.040
 42B  N1  H1N2  single  0.890  0.020  1.040
 42B  C3  O3    deloc   1.242  0.020  1.242
 42B  C3  C4    single  1.541  0.020  1.541
 42B  C3  O31   deloc   1.249  0.020  1.249
 42B  C4  O4    single  1.413  0.020  1.413
 42B  C4  C5    single  1.529  0.020  1.529
 42B  C4  H4    single  0.970  0.020  1.090
 42B  O4  HA    single  0.850  0.020  0.980
 42B  C5  C6    single  1.522  0.020  1.522
 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

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  105.42  3.000
 42B  H1N2  N1  C6    109.12  3.000
 42B  H1N1  N1  C6    109.38  3.000
 42B  O31   C3  C4    114.75  3.000
 42B  O31   C3  O3    127.02  3.000
 42B  C4    C3  O3    118.23  3.000
 42B  H4    C4  C5    106.95  3.000
 42B  H4    C4  O4    110.01  3.000
 42B  C5    C4  O4    111.79  3.000
 42B  H4    C4  C3    107.01  3.000
 42B  C5    C4  C3    111.16  3.000
 42B  O4    C4  C3    109.78  3.000
 42B  HA    O4  C4    107.27  3.000
 42B  H5C2  C5  H5C1  106.13  3.000
 42B  H5C2  C5  C6    109.54  3.000
 42B  H5C1  C5  C6    108.75  3.000
 42B  H5C2  C5  C4    108.38  3.000
 42B  H5C1  C5  C4    109.42  3.000
 42B  C6    C5  C4    114.32  3.000
 42B  H6C2  C6  H6C1  106.42  3.000
 42B  H6C2  C6  C5    109.20  3.000
 42B  H6C1  C6  C5    109.42  3.000
 42B  H6C2  C6  N1    113.11  3.000
 42B  H6C1  C6  N1    108.14  3.000
 42B  C5    C6  N1    110.42  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  Var_01  C4    C5  C6  N1  174.30  30.0  1
 42B  Var_02  H1N1  N1  C6  C5  179.42  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  O31  0.020

