# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May 23 14:49:17 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  18  9  .  2021-08-20  2021-08-20  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

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  -0.446  -2.2082  -0.1407   1.0923
 PRW  C5    C  C     0   0.522  -1.6691   0.1596   0.0562
 PRW  C4    C  CH1   0  -0.096  -0.3959  -0.5166  -0.4306
 PRW  O6    O  OH1   0  -0.650  -0.4729  -1.9005  -0.2327
 PRW  C3    C  CH1   0   0.002   0.8053   0.1165   0.3011
 PRW  O8    O  OH1   0  -0.658   0.6771   1.5159   0.3483
 PRW  C2    C  CH2   0  -0.310   2.1180  -0.3456  -0.3166
 PRW  N1    N  NH2   0  -0.798   3.2564   0.1345   0.4483
 PRW  OXT   O  OH1   0  -0.581  -2.1128   1.0921  -0.7681
 PRW  H4    H  HCH1  0   0.267  -0.2889  -0.3597  -1.5082
 PRW  HXT   H  HOH1  0   0.483  -2.9079   1.5118  -0.4041
 PRW  H6    H  HOH1  0   0.449  -0.5959  -2.0729   0.7083
 PRW  H3    H  HCH1  0   0.236   0.7640  -0.2174   1.3457
 PRW  H8    H  HOH1  0   0.448   0.9048   1.8807  -0.5137
 PRW  H21C  H  HCH2  0   0.214   2.0846  -1.4369  -0.4238
 PRW  H22C  H  HCH2  0   0.225   2.1884   0.0585  -1.3328
 PRW  H11N  H  HNH2  0   0.341   3.3146  -0.3795   1.3190
 PRW  H12N  H  HNH2  0   0.351   4.1077  -0.0851  -0.0523

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    double  1.206  0.020  1.206
 PRW  C5   C4    single  1.522  0.020  1.522
 PRW  C5   OXT   single  1.321  0.020  1.321
 PRW  C4   O6    single  1.400  0.020  1.400
 PRW  C4   C3    single  1.542  0.020  1.542
 PRW  C3   O8    single  1.406  0.020  1.406
 PRW  C3   C2    single  1.523  0.020  1.523
 PRW  C2   N1    single  1.453  0.020  1.453
 PRW  C4   H4    single  0.970  0.020  1.090
 PRW  OXT  HXT   single  0.850  0.020  0.980
 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    113.27  3.000
 PRW  OXT   C5   O7    124.17  3.000
 PRW  C4    C5   O7    122.56  3.000
 PRW  H4    C4   C3    109.40  3.000
 PRW  H4    C4   O6    106.64  3.000
 PRW  C3    C4   O6    112.42  3.000
 PRW  H4    C4   C5    109.46  3.000
 PRW  C3    C4   C5    108.51  3.000
 PRW  O6    C4   C5    110.37  3.000
 PRW  H6    O6   C4    108.76  3.000
 PRW  H3    C3   C2    109.04  3.000
 PRW  H3    C3   O8    105.51  3.000
 PRW  C2    C3   O8    113.22  3.000
 PRW  H3    C3   C4    107.30  3.000
 PRW  C2    C3   C4    110.76  3.000
 PRW  O8    C3   C4    110.69  3.000
 PRW  H8    O8   C3    108.98  3.000
 PRW  H22C  C2   H21C  106.15  3.000
 PRW  H22C  C2   N1    108.42  3.000
 PRW  H21C  C2   N1    113.82  3.000
 PRW  H22C  C2   C3    108.64  3.000
 PRW  H21C  C2   C3    108.38  3.000
 PRW  N1    C2   C3    111.20  3.000
 PRW  H12N  N1   H11N  105.48  3.000
 PRW  H12N  N1   C2    109.09  3.000
 PRW  H11N  N1   C2    109.27  3.000
 PRW  HXT   OXT  C5    110.28  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  CONST_01  HXT   OXT  C5  O7   0.00   0.0  0
 PRW  Var_01    H11N  N1   C2  C3  72.51  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
 PRW  plan-1  HXT  0.020

