# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  1 16:28:50 2020
#   Inital geometry file: a 62 line input string
#   Ligand name: (2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O[C@H](Cc1ccc(O)cc1)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
 34H  34H  '(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoic acid'  ligand  22  13  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_34H
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
 34H  O4   O  OH1    0  -0.690  -1.4055  -1.4430  -0.7369
 34H  C9   C  CR16   0  -0.297   1.2698   1.3252  -0.0825
 34H  C8   C  CR16   0  -0.325   2.6219   1.2595  -0.3805
 34H  C7   C  CR6    0   0.332   3.3459   0.1133  -0.0633
 34H  C6   C  CR16   0  -0.373   2.6959  -0.9530   0.5508
 34H  C5   C  CR16   0  -0.294   1.3399  -0.8693   0.8363
 34H  C4   C  CR6    0   0.126   0.5997   0.2689   0.5323
 34H  C3   C  CH2    0  -0.534  -0.8735   0.3485   0.8084
 34H  C2   C  CH1    0  -0.067  -1.7162  -0.1209  -0.3831
 34H  C1   C  C      0   0.390  -3.2245  -0.0108  -0.0632
 34H  O2   O  OC    -1  -0.596  -3.6689   1.1055   0.2447
 34H  O1   O  O      0  -0.608  -3.8580  -1.0883  -0.1445
 34H  H8   H  HCR6   0   0.256   3.1193   2.0974  -0.8537
 34H  H6   H  HCR6   0   0.264   3.2459  -1.8516   0.8095
 34H  H5   H  HCR6   0   0.242   0.8543  -1.7113   1.3140
 34H  HO3  H  HOH1   0   0.471   5.0535  -0.7438  -0.0848
 34H  H31  H  HCH2   0   0.238  -1.1543   1.3772   1.0417
 34H  H32  H  HCH2   0   0.233  -1.1250  -0.2580   1.6842
 34H  H4   H  HOH1   0   0.425  -2.2627  -1.8930  -0.6165
 34H  H2   H  HCH1   0   0.202  -1.5022   0.5521  -1.2277
 34H  O3   O  OH1    0  -0.638   4.6628   0.0905  -0.3662
 34H  H9   H  HCR6   0   0.243   0.7247   2.2279  -0.3347

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
 34H  C1  O1   deloc     1.253  0.020  1.253
 34H  C1  C2   single    1.546  0.020  1.546
 34H  C1  O2   deloc     1.240  0.020  1.240
 34H  C2  O4   single    1.403  0.020  1.403
 34H  C2  C3   single    1.533  0.020  1.533
 34H  C3  C4   single    1.501  0.020  1.501
 34H  C4  C9   aromatic  1.394  0.020  1.394
 34H  C4  C5   aromatic  1.391  0.020  1.391
 34H  C7  C8   aromatic  1.392  0.020  1.392
 34H  C7  C6   aromatic  1.392  0.020  1.392
 34H  C7  O3   single    1.351  0.020  1.351
 34H  C9  C8   aromatic  1.386  0.020  1.386
 34H  C5  C6   aromatic  1.388  0.020  1.388
 34H  C2  H2   single    0.970  0.020  1.090
 34H  O4  H4   single    0.850  0.020  0.980
 34H  C3  H31  single    0.970  0.020  1.090
 34H  C3  H32  single    0.970  0.020  1.090
 34H  C9  H9   single    0.930  0.020  1.080
 34H  C5  H5   single    0.930  0.020  1.080
 34H  C8  H8   single    0.930  0.020  1.080
 34H  C6  H6   single    0.930  0.020  1.080
 34H  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
 34H  H4   O4  C2   102.06  3.000
 34H  H9   C9  C4   119.46  3.000
 34H  H9   C9  C8   118.68  3.000
 34H  C4   C9  C8   121.86  3.000
 34H  H8   C8  C7   119.84  3.000
 34H  H8   C8  C9   120.34  3.000
 34H  C7   C8  C9   119.82  3.000
 34H  O3   C7  C6   122.76  3.000
 34H  O3   C7  C8   118.00  3.000
 34H  C6   C7  C8   119.24  3.000
 34H  H6   C6  C5   119.75  3.000
 34H  H6   C6  C7   120.20  3.000
 34H  C5   C6  C7   120.05  3.000
 34H  H5   C5  C4   119.60  3.000
 34H  H5   C5  C6   118.80  3.000
 34H  C4   C5  C6   121.61  3.000
 34H  C3   C4  C5   121.69  3.000
 34H  C5   C4  C9   117.42  3.000
 34H  C3   C4  C9   120.85  3.000
 34H  H32  C3  H31  106.98  3.000
 34H  H32  C3  C2   109.02  3.000
 34H  H31  C3  C2   108.26  3.000
 34H  H32  C3  C4   110.08  3.000
 34H  H31  C3  C4   109.99  3.000
 34H  C2   C3  C4   112.35  3.000
 34H  H2   C2  C1   107.75  3.000
 34H  H2   C2  C3   107.59  3.000
 34H  C1   C2  C3   110.71  3.000
 34H  H2   C2  O4   109.84  3.000
 34H  C3   C2  O4   111.27  3.000
 34H  C1   C2  O4   109.59  3.000
 34H  O1   C1  O2   127.53  3.000
 34H  O2   C1  C2   117.72  3.000
 34H  O1   C1  C2   114.75  3.000
 34H  HO3  O3  C7   110.14  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
 34H  CONST_01  C6  C5  C4  C9    0.00   0.0  0
 34H  CONST_02  C6  C7  C8  C9    0.00   0.0  0
 34H  CONST_03  C5  C6  C7  C8    0.00   0.0  0
 34H  CONST_04  C5  C4  C9  C8    0.00   0.0  0
 34H  CONST_05  C4  C9  C8  C7    0.00   0.0  0
 34H  CONST_06  C4  C5  C6  C7    0.00   0.0  0
 34H  CONST_07  O3  C7  C8  C9  180.00   0.0  0
 34H  CONST_08  C3  C4  C9  C8  180.00   0.0  0
 34H  CONST_09  C3  C4  C5  C6  180.00   0.0  0
 34H  CONST_10  O3  C7  C6  C5  180.00   0.0  0
 34H  CONST_11  H5  C5  C4  C9  180.00   0.0  0
 34H  CONST_12  H6  C6  C7  C8  180.00   0.0  0
 34H  CONST_13  H9  C9  C8  C7  180.00   0.0  0
 34H  CONST_14  H8  C8  C7  C6  180.00   0.0  0
 34H  Var_01    C2  C3  C4  C9   87.01  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
 34H  chir_01  C2  C1  O4  C3  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
 34H  plan-1  C9  0.020
 34H  plan-1  C8  0.020
 34H  plan-1  C7  0.020
 34H  plan-1  C6  0.020
 34H  plan-1  C5  0.020
 34H  plan-1  C4  0.020
 34H  plan-1  C3  0.020
 34H  plan-1  H8  0.020
 34H  plan-1  H6  0.020
 34H  plan-1  H5  0.020
 34H  plan-1  O3  0.020
 34H  plan-1  H9  0.020
 34H  plan-2  C2  0.020
 34H  plan-2  C1  0.020
 34H  plan-2  O2  0.020
 34H  plan-2  O1  0.020

