# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 29 12:43:44 2020
#   Inital geometry file: a 46 line input string
#   Ligand name: (2R,3R)-4-amino-2,3-dihydroxybutanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC[C@@H](O)[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
 PRW  PRW  '(2R,3R)-4-amino-2,3-dihydroxybutanoic acid'  ligand  17  9  .  2021-08-19  2021-08-19  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_PRW
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
 PRW  O7    O  O      0  -0.583  -2.4586  -0.5976   0.5072
 PRW  C5    C  C      0   0.429  -1.6009   0.1544   0.0106
 PRW  C4    C  CH1    0  -0.124  -0.2932  -0.5283  -0.4467
 PRW  O6    O  OH1    0  -0.692  -0.3214  -1.8796  -0.0750
 PRW  C3    C  CH1    0   0.031   0.9323   0.1962   0.1414
 PRW  O8    O  OH1    0  -0.706   0.9554   1.5371  -0.2862
 PRW  C2    C  CH2    0  -0.287   2.2318  -0.4768  -0.2704
 PRW  N1    N  NH2    0  -0.803   3.3790   0.1700   0.3532
 PRW  OXT   O  OC    -1  -0.598  -1.6866   1.3937  -0.1459
 PRW  H4    H  HCH1   0   0.204  -0.2335  -0.4331  -1.5443
 PRW  H6    H  HOH1   0   0.431  -1.1972  -1.9734   0.3405
 PRW  H3    H  HCH1   0   0.173   0.8518   0.1354   1.2430
 PRW  H8    H  HOH1   0   0.435   0.0157   1.8126  -0.2930
 PRW  H21C  H  HCH2   0   0.201   2.1598  -1.5467  -0.0424
 PRW  H22C  H  HCH2   0   0.207   2.3357  -0.3936  -1.3571
 PRW  H11N  H  HNH2   0   0.335   3.3732  -0.0316   1.3460
 PRW  H12N  H  HNH2   0   0.345   4.2277  -0.2524  -0.0002

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
 PRW  O7  C5    deloc   1.244  0.020  1.244
 PRW  C5  C4    single  1.544  0.020  1.544
 PRW  C5  OXT   deloc   1.252  0.020  1.252
 PRW  C4  O6    single  1.402  0.020  1.402
 PRW  C4  C3    single  1.540  0.020  1.540
 PRW  C3  O8    single  1.408  0.020  1.408
 PRW  C3  C2    single  1.520  0.020  1.520
 PRW  C2  N1    single  1.457  0.020  1.457
 PRW  C4  H4    single  0.970  0.020  1.090
 PRW  O6  H6    single  0.850  0.020  0.980
 PRW  C3  H3    single  0.970  0.020  1.090
 PRW  O8  H8    single  0.850  0.020  0.980
 PRW  C2  H21C  single  0.970  0.020  1.090
 PRW  C2  H22C  single  0.970  0.020  1.090
 PRW  N1  H11N  single  0.890  0.020  1.040
 PRW  N1  H12N  single  0.890  0.020  1.040

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
 PRW  OXT   C5  C4    117.29  3.000
 PRW  OXT   C5  O7    126.94  3.000
 PRW  C4    C5  O7    115.77  3.000
 PRW  H4    C4  C3    107.23  3.000
 PRW  H4    C4  O6    110.37  3.000
 PRW  C3    C4  O6    111.60  3.000
 PRW  H4    C4  C5    107.59  3.000
 PRW  C3    C4  C5    110.65  3.000
 PRW  O6    C4  C5    109.30  3.000
 PRW  H6    O6  C4    102.95  3.000
 PRW  H3    C3  C2    107.92  3.000
 PRW  H3    C3  O8    110.86  3.000
 PRW  C2    C3  O8    108.99  3.000
 PRW  H3    C3  C4    107.24  3.000
 PRW  C2    C3  C4    111.62  3.000
 PRW  O8    C3  C4    110.19  3.000
 PRW  H8    O8  C3    104.74  3.000
 PRW  H22C  C2  H21C  106.66  3.000
 PRW  H22C  C2  N1    108.44  3.000
 PRW  H21C  C2  N1    113.32  3.000
 PRW  H22C  C2  C3    108.45  3.000
 PRW  H21C  C2  C3    108.64  3.000
 PRW  N1    C2  C3    111.13  3.000
 PRW  H12N  N1  H11N  105.31  3.000
 PRW  H12N  N1  C2    109.01  3.000
 PRW  H11N  N1  C2    109.06  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
 PRW  Var_01  H11N  N1  C2  C3  70.11  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
 PRW  chir_01  C4  C5  O6  C3  positiv
 PRW  chir_02  C3  O8  C4  C2  negativ

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
 PRW  plan-1  O7   0.020
 PRW  plan-1  C5   0.020
 PRW  plan-1  C4   0.020
 PRW  plan-1  OXT  0.020

