# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 15 06:42:11 2020
#   Inital geometry file: a 60 line input string
#   Ligand name: (2S)-2-hydroxy-2-phenylpropanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@@](O)(C(O)=O)c1ccccc1
#
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
 APG  APG  '(2S)-2-hydroxy-2-phenylpropanoic acid'  ligand  21  12  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_APG
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
 APG  C1    C  CR16   0  -0.241  -1.1168  -0.4997   2.6077
 APG  C2    C  CR16   0  -0.311  -1.2211  -0.1517   1.2660
 APG  C3    C  CR6    0   0.093  -0.1013   0.2405   0.5351
 APG  C4    C  CR16   0  -0.297   1.1307   0.2717   1.1920
 APG  C5    C  CR16   0  -0.244   1.2361  -0.0706   2.5324
 APG  C6    C  CR16   0  -0.275   0.1121  -0.4603   3.2499
 APG  C12   C  CT     0   0.057  -0.2217   0.5846  -0.9424
 APG  O17   O  OH1    0  -0.696  -1.5696   0.7516  -1.3007
 APG  C13   C  C      0   0.421   0.3414  -0.6220  -1.7627
 APG  C14   C  CH3    0  -0.665   0.5450   1.8601  -1.2910
 APG  O14   O  O      0  -0.605  -0.5217  -1.2283  -2.4379
 APG  O15   O  OC    -1  -0.574   1.5496  -0.8703  -1.6799
 APG  H1    H  HCR6   0   0.246  -2.0040  -0.8002   3.1512
 APG  H2    H  HCR6   0   0.244  -2.1904  -0.1809   0.7878
 APG  H4    H  HCR6   0   0.243   2.0253   0.5602   0.6583
 APG  H5    H  HCR6   0   0.247   2.2036  -0.0357   3.0179
 APG  H6    H  HCR6   0   0.248   0.1952  -0.7263   4.2959
 APG  HO17  H  HOH1   0   0.429  -1.7184  -0.0123  -1.8937
 APG  H141  H  HCH3   0   0.228   1.6048   1.7798  -1.0613
 APG  H142  H  HCH3   0   0.228   0.4552   2.0741  -2.3577
 APG  H143  H  HCH3   0   0.226   0.1441   2.7133  -0.7405

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
 APG  C1   C2    aromatic  1.390  0.020  1.390
 APG  C1   C6    aromatic  1.387  0.020  1.387
 APG  C1   H1    single    0.930  0.020  1.080
 APG  C2   C3    aromatic  1.394  0.020  1.394
 APG  C2   H2    single    0.930  0.020  1.080
 APG  C3   C4    aromatic  1.397  0.020  1.397
 APG  C3   C12   single    1.522  0.020  1.522
 APG  C4   C5    aromatic  1.387  0.020  1.387
 APG  C4   H4    single    0.930  0.020  1.080
 APG  C5   C6    aromatic  1.389  0.020  1.389
 APG  C5   H5    single    0.930  0.020  1.080
 APG  C6   H6    single    0.930  0.020  1.080
 APG  C12  O17   single    1.405  0.020  1.405
 APG  C12  C13   single    1.564  0.020  1.564
 APG  C12  C14   single    1.528  0.020  1.528
 APG  O17  HO17  single    0.850  0.020  0.980
 APG  C13  O14   deloc     1.252  0.020  1.252
 APG  C13  O15   deloc     1.236  0.020  1.236
 APG  C14  H141  single    0.970  0.020  1.090
 APG  C14  H142  single    0.970  0.020  1.090
 APG  C14  H143  single    0.970  0.020  1.090

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
 APG  H1    C1   C6    120.09  3.000
 APG  H1    C1   C2    119.50  3.000
 APG  C6    C1   C2    120.42  3.000
 APG  H2    C2   C3    119.74  3.000
 APG  H2    C2   C1    119.17  3.000
 APG  C3    C2   C1    121.09  3.000
 APG  C12   C3   C4    121.42  3.000
 APG  C12   C3   C2    120.62  3.000
 APG  C4    C3   C2    117.94  3.000
 APG  H4    C4   C5    118.69  3.000
 APG  H4    C4   C3    120.26  3.000
 APG  C5    C4   C3    121.06  3.000
 APG  H5    C5   C6    120.02  3.000
 APG  H5    C5   C4    119.53  3.000
 APG  C6    C5   C4    120.44  3.000
 APG  H6    C6   C5    120.39  3.000
 APG  H6    C6   C1    120.56  3.000
 APG  C5    C6   C1    119.06  3.000
 APG  C14   C12  C13   110.10  3.000
 APG  C14   C12  O17   108.90  3.000
 APG  C13   C12  O17   107.66  3.000
 APG  C14   C12  C3    111.75  3.000
 APG  C13   C12  C3    107.84  3.000
 APG  O17   C12  C3    110.51  3.000
 APG  HO17  O17  C12   101.99  3.000
 APG  O15   C13  O14   127.77  3.000
 APG  O15   C13  C12   118.15  3.000
 APG  O14   C13  C12   114.09  3.000
 APG  H143  C14  H142  108.02  3.000
 APG  H143  C14  H141  108.01  3.000
 APG  H142  C14  H141  107.52  3.000
 APG  H143  C14  C12   110.67  3.000
 APG  H142  C14  C12   110.19  3.000
 APG  H141  C14  C12   112.27  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
 APG  CONST_01  C4   C3  C2  C1    0.00  0.0  0
 APG  CONST_02  C4   C5  C6  C1    0.00  0.0  0
 APG  CONST_03  C5   C6  C1  C2    0.00  0.0  0
 APG  CONST_04  C5   C4  C3  C2    0.00  0.0  0
 APG  CONST_05  C6   C1  C2  C3    0.00  0.0  0
 APG  CONST_06  C6   C5  C4  C3    0.00  0.0  0
 APG  CONST_07  C12  C3  C2  C1  180.00  0.0  0
 APG  CONST_08  C12  C3  C4  C5  180.00  0.0  0
 APG  CONST_09  H5   C5  C6  C1  180.00  0.0  0
 APG  CONST_10  H6   C6  C1  C2  180.00  0.0  0
 APG  CONST_11  H4   C4  C3  C2  180.00  0.0  0
 APG  CONST_12  H1   C1  C2  C3  180.00  0.0  0
 APG  CONST_13  H2   C2  C3  C4  180.00  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
 APG  chir_01  C12  C3  C13  C14  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
 APG  plan-1  C1   0.020
 APG  plan-1  C2   0.020
 APG  plan-1  C3   0.020
 APG  plan-1  C4   0.020
 APG  plan-1  C5   0.020
 APG  plan-1  C6   0.020
 APG  plan-1  C12  0.020
 APG  plan-1  H1   0.020
 APG  plan-1  H2   0.020
 APG  plan-1  H4   0.020
 APG  plan-1  H5   0.020
 APG  plan-1  H6   0.020
 APG  plan-2  C12  0.020
 APG  plan-2  C13  0.020
 APG  plan-2  O14  0.020
 APG  plan-2  O15  0.020

