# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May  5 15:34:52 2020
#   Inital geometry file: a 65 line input string
#   Ligand name: (2S)-hydroxy[(phenylcarbonyl)amino]ethanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O[C@H](NC(=O)c1ccccc1)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
 HH3  HH3  '(2S)-hydroxy[(phenylcarbonyl)amino]ethanoic acid'  ligand  23  14  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_HH3
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
 HH3  O1   O  O     0  -0.465   0.1594  -2.0028  -0.5856
 HH3  O2   O  OH1   0  -0.636  -2.5247  -1.1463   1.2921
 HH3  C1   C  CR16  0  -0.247   4.1749   0.9175   0.0076
 HH3  C6   C  CR16  0  -0.242   4.0045  -0.4553   0.1374
 HH3  C5   C  CR16  0  -0.265   2.7374  -1.0096   0.0529
 HH3  C4   C  CR6   0  -0.040   1.6244  -0.1933  -0.1407
 HH3  C3   C  CR16  0  -0.286   1.8013   1.1829  -0.2739
 HH3  C2   C  CR16  0  -0.240   3.0725   1.7342  -0.2039
 HH3  C7   C  C     0   0.553   0.2845  -0.8441  -0.2323
 HH3  N1   N  NH1   0  -0.695  -0.7764  -0.0610   0.0978
 HH3  C9   C  CH1   0   0.087  -2.1247  -0.5589   0.0935
 HH3  C10  C  C     0   0.512  -3.0462   0.5886  -0.3166
 HH3  O3   O  OH1   0  -0.592  -3.1248   1.5057   0.6349
 HH3  O4   O  O     0  -0.421  -3.6167   0.6462  -1.3722
 HH3  HO2  H  HOH1  0   0.456  -2.4452  -0.5121   2.0147
 HH3  H6   H  HCR6  0   0.265   4.8612  -1.0951   0.3026
 HH3  H5   H  HCR6  0   0.264   2.6112  -2.0799   0.1473
 HH3  H3   H  HCR6  0   0.261   0.9603   1.8390  -0.4603
 HH3  H2   H  HCR6  0   0.267   3.2003   2.8022  -0.3189
 HH3  HN1  H  HNH1  0   0.415  -0.5984   0.8174   0.5618
 HH3  H9   H  HCH1  0   0.288  -2.2028  -1.3289  -0.6711
 HH3  HO3  H  HOH1  0   0.495  -3.7006   2.2384   0.3652
 HH3  H1   H  HCR6  0   0.266   5.1654   1.3496   0.0668

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
 HH3  C7   O1   double    1.218  0.020  1.218
 HH3  O2   C9   single    1.393  0.020  1.393
 HH3  O2   HO2  single    0.850  0.020  0.980
 HH3  C2   C1   aromatic  1.388  0.020  1.388
 HH3  C1   C6   aromatic  1.389  0.020  1.389
 HH3  C1   H1   single    0.930  0.020  1.080
 HH3  C6   C5   aromatic  1.386  0.020  1.386
 HH3  C6   H6   single    0.930  0.020  1.080
 HH3  C4   C5   aromatic  1.394  0.020  1.394
 HH3  C5   H5   single    0.930  0.020  1.080
 HH3  C3   C4   aromatic  1.394  0.020  1.394
 HH3  C4   C7   single    1.492  0.020  1.492
 HH3  C2   C3   aromatic  1.387  0.020  1.387
 HH3  C3   H3   single    0.930  0.020  1.080
 HH3  C2   H2   single    0.930  0.020  1.080
 HH3  C7   N1   single    1.359  0.020  1.359
 HH3  N1   C9   single    1.437  0.020  1.437
 HH3  N1   HN1  single    0.860  0.020  1.020
 HH3  C10  C9   single    1.528  0.020  1.528
 HH3  C9   H9   single    0.970  0.020  1.090
 HH3  O4   C10  double    1.201  0.020  1.201
 HH3  C10  O3   single    1.324  0.020  1.324
 HH3  O3   HO3  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
 HH3  HO2  O2   C9   110.09  3.000
 HH3  H1   C1   C2   120.02  3.000
 HH3  H1   C1   C6   120.11  3.000
 HH3  C2   C1   C6   119.88  3.000
 HH3  H6   C6   C5   119.79  3.000
 HH3  H6   C6   C1   120.09  3.000
 HH3  C5   C6   C1   120.11  3.000
 HH3  H5   C5   C4   119.90  3.000
 HH3  H5   C5   C6   119.81  3.000
 HH3  C4   C5   C6   120.29  3.000
 HH3  C7   C4   C3   122.59  3.000
 HH3  C7   C4   C5   118.04  3.000
 HH3  C3   C4   C5   119.35  3.000
 HH3  H3   C3   C2   118.66  3.000
 HH3  H3   C3   C4   121.07  3.000
 HH3  C2   C3   C4   120.25  3.000
 HH3  H2   C2   C3   119.68  3.000
 HH3  H2   C2   C1   120.22  3.000
 HH3  C3   C2   C1   120.10  3.000
 HH3  N1   C7   C4   115.76  3.000
 HH3  N1   C7   O1   122.58  3.000
 HH3  C4   C7   O1   121.66  3.000
 HH3  HN1  N1   C9   117.93  3.000
 HH3  HN1  N1   C7   118.38  3.000
 HH3  C9   N1   C7   122.13  3.000
 HH3  H9   C9   C10  107.43  3.000
 HH3  H9   C9   N1   108.34  3.000
 HH3  C10  C9   N1   107.84  3.000
 HH3  H9   C9   O2   106.59  3.000
 HH3  C10  C9   O2   111.98  3.000
 HH3  N1   C9   O2   114.38  3.000
 HH3  O4   C10  O3   124.77  3.000
 HH3  O3   C10  C9   111.29  3.000
 HH3  O4   C10  C9   123.94  3.000
 HH3  HO3  O3   C10  111.01  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
 HH3  CONST_01  C4   C3  C2   C1    0.00   0.0  0
 HH3  CONST_02  C4   C5  C6   C1    0.00   0.0  0
 HH3  CONST_03  C3   C2  C1   C6    0.00   0.0  0
 HH3  CONST_04  C3   C4  C5   C6    0.00   0.0  0
 HH3  CONST_05  C2   C1  C6   C5    0.00   0.0  0
 HH3  CONST_06  C2   C3  C4   C5    0.00   0.0  0
 HH3  CONST_07  C7   C4  C5   C6  180.00   0.0  0
 HH3  CONST_08  C7   C4  C3   C2  180.00   0.0  0
 HH3  CONST_09  H3   C3  C2   C1  180.00   0.0  0
 HH3  CONST_10  H5   C5  C6   C1  180.00   0.0  0
 HH3  CONST_11  H2   C2  C1   C6  180.00   0.0  0
 HH3  CONST_12  H1   C1  C6   C5  180.00   0.0  0
 HH3  CONST_13  H6   C6  C5   C4  180.00   0.0  0
 HH3  CONST_14  C9   N1  C7   C4  180.00   0.0  0
 HH3  CONST_15  HN1  N1  C7   C4    0.00   0.0  0
 HH3  CONST_16  C9   N1  C7   O1    0.00   0.0  0
 HH3  CONST_17  HO3  O3  C10  C9  180.00   0.0  0
 HH3  Var_01    C5   C4  C7   O1  -24.85  30.0  2

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
 HH3  chir_01  C9  O2  N1  C10  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
 HH3  plan-1  C1   0.020
 HH3  plan-1  C6   0.020
 HH3  plan-1  C5   0.020
 HH3  plan-1  C4   0.020
 HH3  plan-1  C3   0.020
 HH3  plan-1  C2   0.020
 HH3  plan-1  C7   0.020
 HH3  plan-1  H6   0.020
 HH3  plan-1  H5   0.020
 HH3  plan-1  H3   0.020
 HH3  plan-1  H2   0.020
 HH3  plan-1  H1   0.020
 HH3  plan-2  O1   0.020
 HH3  plan-2  C4   0.020
 HH3  plan-2  C7   0.020
 HH3  plan-2  N1   0.020
 HH3  plan-2  C9   0.020
 HH3  plan-2  HN1  0.020
 HH3  plan-3  C9   0.020
 HH3  plan-3  C10  0.020
 HH3  plan-3  O3   0.020
 HH3  plan-3  O4   0.020
 HH3  plan-3  HO3  0.020

