# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 27 05:35:49 2020
#   Inital geometry file: a 48 line input string
#   Ligand name: (2R,3R)-N,2,3,4-tetrahydroxybutanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC[C@@H](O)[C@@H](O)C(=O)NO
#
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
 EHM  EHM  (2R,3R)-N,2,3,4-tetrahydroxybutanamide  ligand  19  10  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_EHM
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
 EHM  O4   O  OH1   0  -0.669  -0.4453  0.5702   0.7901
 EHM  C4   C  CH2   0  -0.164   0.7851  1.2256   0.5978
 EHM  C3   C  CH1   0  -0.019   0.7442  1.9646  -0.7272
 EHM  O3   O  OH1   0  -0.657  -0.2364  2.9735  -0.7560
 EHM  C2   C  CH1   0  -0.127   2.1274  2.5441  -1.0694
 EHM  O2   O  OH1   0  -0.651   3.0834  1.5456  -1.3045
 EHM  C1   C  C     0   0.514   1.9945  3.4272  -2.3074
 EHM  O1   O  O     0  -0.480   1.8047  2.9396  -3.4085
 EHM  N    N  NH1   0  -0.366   2.0984  4.7379  -2.0631
 EHM  ON   O  OH1   0  -0.541   2.1024  5.6336  -3.0869
 EHM  HO4  H  HOH1  0   0.457  -0.4015  0.0920   1.6228
 EHM  H41  H  HCH2  0   0.210   1.6244  0.5213   0.5851
 EHM  H42  H  HCH2  0   0.196   0.9891  1.9507   1.4012
 EHM  H3   H  HCH1  0   0.241   0.4709  1.2584  -1.5199
 EHM  HO3  H  HOH1  0   0.447  -0.1095  3.5598  -0.0015
 EHM  H2   H  HCH1  0   0.261   2.4959  3.1261  -0.2170
 EHM  HO2  H  HOH1  0   0.449   2.8408  1.0830  -2.1157
 EHM  HN   H  HNH1  0   0.420   2.3893  5.1056  -1.1688
 EHM  HON  H  HOH1  0   0.480   1.1978  5.9656  -3.1600

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
 EHM  O4  C4   single  1.407  0.020  1.407
 EHM  O4  HO4  single  0.850  0.020  0.980
 EHM  C4  C3   single  1.518  0.020  1.518
 EHM  C4  H41  single  0.970  0.020  1.090
 EHM  C4  H42  single  0.970  0.020  1.090
 EHM  C3  O3   single  1.407  0.020  1.407
 EHM  C3  C2   single  1.538  0.020  1.538
 EHM  C3  H3   single  0.970  0.020  1.090
 EHM  O3  HO3  single  0.850  0.020  0.980
 EHM  C2  O2   single  1.402  0.020  1.402
 EHM  C2  C1   single  1.526  0.020  1.526
 EHM  C2  H2   single  0.970  0.020  1.090
 EHM  O2  HO2  single  0.850  0.020  0.980
 EHM  C1  O1   double  1.219  0.020  1.219
 EHM  C1  N    single  1.337  0.020  1.337
 EHM  N   ON   single  1.360  0.020  1.360
 EHM  N   HN   single  0.860  0.020  1.020
 EHM  ON  HON  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
 EHM  HO4  O4  C4   108.08  3.000
 EHM  H42  C4  H41  106.85  3.000
 EHM  H42  C4  C3   108.74  3.000
 EHM  H41  C4  C3   108.87  3.000
 EHM  H42  C4  O4   111.65  3.000
 EHM  H41  C4  O4   111.83  3.000
 EHM  C3   C4  O4   108.81  3.000
 EHM  H3   C3  C2   107.82  3.000
 EHM  H3   C3  O3   105.86  3.000
 EHM  C2   C3  O3   110.61  3.000
 EHM  H3   C3  C4   108.93  3.000
 EHM  C2   C3  C4   110.70  3.000
 EHM  O3   C3  C4   112.69  3.000
 EHM  HO3  O3  C3   109.16  3.000
 EHM  H2   C2  C1   110.66  3.000
 EHM  H2   C2  O2   106.22  3.000
 EHM  C1   C2  O2   109.60  3.000
 EHM  H2   C2  C3   109.22  3.000
 EHM  C1   C2  C3   108.67  3.000
 EHM  O2   C2  C3   112.46  3.000
 EHM  HO2  O2  C2   108.12  3.000
 EHM  N    C1  O1   124.69  3.000
 EHM  N    C1  C2   114.34  3.000
 EHM  O1   C1  C2   120.98  3.000
 EHM  HN   N   ON   115.21  3.000
 EHM  HN   N   C1   122.76  3.000
 EHM  ON   N   C1   120.54  3.000
 EHM  HON  ON  N    106.29  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
 EHM  CONST_01  ON  N  C1  C2  180.00  0.0  0
 EHM  CONST_02  ON  N  C1  O1    0.00  0.0  0
 EHM  CONST_03  HN  N  C1  C2    0.00  0.0  0

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
 EHM  chir_01  C3  C4  O3  C2  negativ
 EHM  chir_02  C2  O2  C3  C1  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
 EHM  plan-1  C2  0.020
 EHM  plan-1  C1  0.020
 EHM  plan-1  O1  0.020
 EHM  plan-1  N   0.020
 EHM  plan-1  ON  0.020
 EHM  plan-1  HN  0.020

