# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 21 17:52:18 2020
#   Inital geometry file: a 60 line input string
#   Ligand name: (2S)-2-hydroxy-3-phenylpropanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O[C@@H](Cc1ccccc1)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
 LOF  LOF  '(2S)-2-hydroxy-3-phenylpropanoic acid'  ligand  21  12  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_LOF
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
 LOF  C1   C  C      0   0.391  -0.1530   0.0387   2.7625
 LOF  O1   O  O      0  -0.607   0.8853   0.0688   3.4623
 LOF  O2   O  OC    -1  -0.595  -1.3044  -0.2396   3.1296
 LOF  C2   C  CH1    0  -0.070   0.0606   0.3900   1.2720
 LOF  O3   O  OH1    0  -0.689   1.4096   0.7062   1.0503
 LOF  C3   C  CH2    0  -0.535  -0.3954  -0.7665   0.3747
 LOF  C1'  C  CR6    0   0.147  -0.2467  -0.4438  -1.0831
 LOF  C2'  C  CR16   0  -0.308   0.9188  -0.7562  -1.7796
 LOF  C3'  C  CR16   0  -0.244   1.0592  -0.4246  -3.1212
 LOF  C4'  C  CR16   0  -0.276   0.0360   0.2356  -3.7895
 LOF  C5'  C  CR16   0  -0.241  -1.1295   0.5572  -3.1055
 LOF  C6'  C  CR16   0  -0.311  -1.2660   0.2186  -1.7659
 LOF  H2   H  HCH1   0   0.204  -0.5700   1.2614   1.0383
 LOF  HO3  H  HOH1   0   0.426   1.8027   0.5487   1.9291
 LOF  H31  H  HCH2   0   0.236   0.1820  -1.6619   0.6253
 LOF  H32  H  HCH2   0   0.241  -1.4403  -0.9842   0.6031
 LOF  H2'  H  HCR6   0   0.239   1.7231  -1.2713  -1.2686
 LOF  H3'  H  HCR6   0   0.249   1.9707  -0.6823  -3.6460
 LOF  H4'  H  HCR6   0   0.250   0.1452   0.4945  -4.8348
 LOF  H5'  H  HCR6   0   0.250  -1.9362   1.0682  -3.6159
 LOF  H6'  H  HCR6   0   0.242  -2.1814   0.4704  -1.2421

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
 LOF  C1   O1   deloc     1.252  0.020  1.252
 LOF  C1   O2   deloc     1.240  0.020  1.240
 LOF  C1   C2   single    1.546  0.020  1.546
 LOF  C2   O3   single    1.403  0.020  1.403
 LOF  C2   C3   single    1.533  0.020  1.533
 LOF  C2   H2   single    0.970  0.020  1.090
 LOF  O3   HO3  single    0.850  0.020  0.980
 LOF  C3   C1'  single    1.501  0.020  1.501
 LOF  C3   H31  single    0.970  0.020  1.090
 LOF  C3   H32  single    0.970  0.020  1.090
 LOF  C1'  C2'  aromatic  1.393  0.020  1.393
 LOF  C1'  C6'  aromatic  1.394  0.020  1.394
 LOF  C2'  C3'  aromatic  1.389  0.020  1.389
 LOF  C2'  H2'  single    0.930  0.020  1.080
 LOF  C3'  C4'  aromatic  1.389  0.020  1.389
 LOF  C3'  H3'  single    0.930  0.020  1.080
 LOF  C4'  C5'  aromatic  1.389  0.020  1.389
 LOF  C4'  H4'  single    0.930  0.020  1.080
 LOF  C5'  C6'  aromatic  1.388  0.020  1.388
 LOF  C5'  H5'  single    0.930  0.020  1.080
 LOF  C6'  H6'  single    0.930  0.020  1.080

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
 LOF  C2   C1   O2   117.68  3.000
 LOF  C2   C1   O1   114.75  3.000
 LOF  O2   C1   O1   127.57  3.000
 LOF  H2   C2   C3   107.61  3.000
 LOF  H2   C2   O3   109.80  3.000
 LOF  C3   C2   O3   111.31  3.000
 LOF  H2   C2   C1   107.78  3.000
 LOF  C3   C2   C1   110.59  3.000
 LOF  O3   C2   C1   109.65  3.000
 LOF  HO3  O3   C2   102.05  3.000
 LOF  H32  C3   H31  107.10  3.000
 LOF  H32  C3   C1'  109.94  3.000
 LOF  H31  C3   C1'  110.25  3.000
 LOF  H32  C3   C2   108.22  3.000
 LOF  H31  C3   C2   109.04  3.000
 LOF  C1'  C3   C2   112.14  3.000
 LOF  C6'  C1'  C2'  118.25  3.000
 LOF  C6'  C1'  C3   120.37  3.000
 LOF  C2'  C1'  C3   121.35  3.000
 LOF  H2'  C2'  C3'  119.62  3.000
 LOF  H2'  C2'  C1'  119.47  3.000
 LOF  C3'  C2'  C1'  120.92  3.000
 LOF  H3'  C3'  C4'  119.99  3.000
 LOF  H3'  C3'  C2'  119.76  3.000
 LOF  C4'  C3'  C2'  120.25  3.000
 LOF  H4'  C4'  C5'  120.32  3.000
 LOF  H4'  C4'  C3'  120.26  3.000
 LOF  C5'  C4'  C3'  119.42  3.000
 LOF  H5'  C5'  C6'  119.78  3.000
 LOF  H5'  C5'  C4'  120.15  3.000
 LOF  C6'  C5'  C4'  120.07  3.000
 LOF  H6'  C6'  C5'  119.50  3.000
 LOF  H6'  C6'  C1'  119.40  3.000
 LOF  C5'  C6'  C1'  121.10  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
 LOF  CONST_01  C4'  C3'  C2'  C1'    0.00   0.0  0
 LOF  CONST_02  C4'  C5'  C6'  C1'    0.00   0.0  0
 LOF  CONST_03  C5'  C6'  C1'  C2'    0.00   0.0  0
 LOF  CONST_04  C5'  C4'  C3'  C2'    0.00   0.0  0
 LOF  CONST_05  C6'  C1'  C2'  C3'    0.00   0.0  0
 LOF  CONST_06  C6'  C5'  C4'  C3'    0.00   0.0  0
 LOF  CONST_07  C3'  C2'  C1'  C3   180.00   0.0  0
 LOF  CONST_08  C5'  C6'  C1'  C3   180.00   0.0  0
 LOF  CONST_09  H3'  C3'  C2'  C1'  180.00   0.0  0
 LOF  CONST_10  H5'  C5'  C6'  C1'  180.00   0.0  0
 LOF  CONST_11  H6'  C6'  C1'  C2'  180.00   0.0  0
 LOF  CONST_12  H4'  C4'  C3'  C2'  180.00   0.0  0
 LOF  CONST_13  H2'  C2'  C3'  C4'  180.00   0.0  0
 LOF  Var_01    C2'  C1'  C3   C2    91.22  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
 LOF  chir_01  C2  C1  O3  C3  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
 LOF  plan-1  C3   0.020
 LOF  plan-1  C1'  0.020
 LOF  plan-1  C2'  0.020
 LOF  plan-1  C3'  0.020
 LOF  plan-1  C4'  0.020
 LOF  plan-1  C5'  0.020
 LOF  plan-1  C6'  0.020
 LOF  plan-1  H2'  0.020
 LOF  plan-1  H3'  0.020
 LOF  plan-1  H4'  0.020
 LOF  plan-1  H5'  0.020
 LOF  plan-1  H6'  0.020
 LOF  plan-2  C1   0.020
 LOF  plan-2  O1   0.020
 LOF  plan-2  O2   0.020
 LOF  plan-2  C2   0.020

