# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May  4 06:41:22 2020
#   Inital geometry file: a 58 line input string
#   Ligand name: (2R)-2-phenylpropanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@@H](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
 GRO  GRO  '(2R)-2-phenylpropanoic acid'  ligand  21  11  .  2021-08-10  2021-08-10  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_GRO
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
 GRO  O2    O  OH1   0  -0.593  -0.0143  -0.6875  -3.1570
 GRO  C1    C  C     0   0.572   0.4035  -0.3565  -1.9400
 GRO  O1    O  O     0  -0.432   1.5662  -0.3384  -1.6261
 GRO  C2    C  CH1   0  -0.491  -0.7576   0.0083  -1.0369
 GRO  C3    C  CH3   0  -0.650  -1.3595   1.3490  -1.4848
 GRO  C1'   C  CR6   0   0.181  -0.3478   0.0075   0.4133
 GRO  C6'   C  CR16  0  -0.312  -0.8056  -0.9971   1.2597
 GRO  C5'   C  CR16  0  -0.240  -0.4554  -1.0145   2.6045
 GRO  C4'   C  CR16  0  -0.270   0.3627  -0.0205   3.1210
 GRO  C3'   C  CR16  0  -0.243   0.8255   0.9882   2.2843
 GRO  C2'   C  CR16  0  -0.299   0.4745   1.0007   0.9423
 GRO  HO2   H  HOH1  0   0.481   0.7445  -0.8842  -3.7266
 GRO  HC2   H  HCH1  0   0.294  -1.5257  -0.7588  -1.1763
 GRO  HC31  H  HCH3  0   0.236  -0.6270   2.1552  -1.4522
 GRO  HC32  H  HCH3  0   0.251  -1.7466   1.2882  -2.5009
 GRO  HC33  H  HCH3  0   0.251  -2.1857   1.6175  -0.8281
 GRO  HC6'  H  HCR6  0   0.252  -1.4449  -1.7778   0.8637
 GRO  HC5'  H  HCR6  0   0.255  -0.8254  -1.8040   3.2460
 GRO  HC4'  H  HCR6  0   0.255   0.6374  -0.0287   4.1679
 GRO  HC3'  H  HCR6  0   0.254   1.4633   1.7686   2.6792
 GRO  HC2'  H  HCR6  0   0.248   0.8480   1.7968   0.3103

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
 GRO  O2   C1    single    1.329  0.020  1.329
 GRO  O2   HO2   single    0.850  0.020  0.980
 GRO  C1   O1    double    1.204  0.020  1.204
 GRO  C1   C2    single    1.516  0.020  1.516
 GRO  C2   C3    single    1.536  0.020  1.536
 GRO  C2   C1'   single    1.507  0.020  1.507
 GRO  C2   HC2   single    0.970  0.020  1.090
 GRO  C3   HC31  single    0.970  0.020  1.090
 GRO  C3   HC32  single    0.970  0.020  1.090
 GRO  C3   HC33  single    0.970  0.020  1.090
 GRO  C1'  C6'   aromatic  1.391  0.020  1.391
 GRO  C1'  C2'   aromatic  1.394  0.020  1.394
 GRO  C6'  C5'   aromatic  1.390  0.020  1.390
 GRO  C6'  HC6'  single    0.930  0.020  1.080
 GRO  C5'  C4'   aromatic  1.387  0.020  1.387
 GRO  C5'  HC5'  single    0.930  0.020  1.080
 GRO  C4'  C3'   aromatic  1.390  0.020  1.390
 GRO  C4'  HC4'  single    0.930  0.020  1.080
 GRO  C3'  C2'   aromatic  1.387  0.020  1.387
 GRO  C3'  HC3'  single    0.930  0.020  1.080
 GRO  C2'  HC2'  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
 GRO  HO2   O2   C1    110.05  3.000
 GRO  C2    C1   O1    125.50  3.000
 GRO  C2    C1   O2    111.40  3.000
 GRO  O1    C1   O2    123.10  3.000
 GRO  HC2   C2   C1'   108.25  3.000
 GRO  HC2   C2   C3    107.43  3.000
 GRO  C1'   C2   C3    112.80  3.000
 GRO  HC2   C2   C1    107.04  3.000
 GRO  C1'   C2   C1    111.41  3.000
 GRO  C3    C2   C1    109.66  3.000
 GRO  HC33  C3   HC32  107.87  3.000
 GRO  HC33  C3   HC31  108.03  3.000
 GRO  HC32  C3   HC31  107.95  3.000
 GRO  HC33  C3   C2    109.66  3.000
 GRO  HC32  C3   C2    111.26  3.000
 GRO  HC31  C3   C2    111.93  3.000
 GRO  C2'   C1'  C6'   118.54  3.000
 GRO  C2'   C1'  C2    121.69  3.000
 GRO  C6'   C1'  C2    119.76  3.000
 GRO  HC6'  C6'  C5'   119.54  3.000
 GRO  HC6'  C6'  C1'   119.47  3.000
 GRO  C5'   C6'  C1'   120.99  3.000
 GRO  HC5'  C5'  C4'   120.23  3.000
 GRO  HC5'  C5'  C6'   119.77  3.000
 GRO  C4'   C5'  C6'   120.00  3.000
 GRO  HC4'  C4'  C3'   120.21  3.000
 GRO  HC4'  C4'  C5'   120.30  3.000
 GRO  C3'   C4'  C5'   119.49  3.000
 GRO  HC3'  C3'  C2'   119.70  3.000
 GRO  HC3'  C3'  C4'   119.99  3.000
 GRO  C2'   C3'  C4'   120.31  3.000
 GRO  HC2'  C2'  C3'   118.95  3.000
 GRO  HC2'  C2'  C1'   120.39  3.000
 GRO  C3'   C2'  C1'   120.67  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
 GRO  CONST_01  C4'   C5'  C6'  C1'    0.00  0.0  0
 GRO  CONST_02  C4'   C3'  C2'  C1'    0.00  0.0  0
 GRO  CONST_03  C3'   C2'  C1'  C6'    0.00  0.0  0
 GRO  CONST_04  C3'   C4'  C5'  C6'    0.00  0.0  0
 GRO  CONST_05  C2'   C1'  C6'  C5'    0.00  0.0  0
 GRO  CONST_06  C2'   C3'  C4'  C5'    0.00  0.0  0
 GRO  CONST_07  C5'   C6'  C1'  C2   180.00  0.0  0
 GRO  CONST_08  C3'   C2'  C1'  C2   180.00  0.0  0
 GRO  CONST_09  HC5'  C5'  C6'  C1'  180.00  0.0  0
 GRO  CONST_10  HC3'  C3'  C2'  C1'  180.00  0.0  0
 GRO  CONST_11  HC2'  C2'  C1'  C6'  180.00  0.0  0
 GRO  CONST_12  HC4'  C4'  C5'  C6'  180.00  0.0  0
 GRO  CONST_13  HC6'  C6'  C5'  C4'  180.00  0.0  0
 GRO  CONST_14  HO2   O2   C1   O1     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
 GRO  chir_01  C2  C1  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
 GRO  plan-1  C2    0.020
 GRO  plan-1  C1'   0.020
 GRO  plan-1  C6'   0.020
 GRO  plan-1  C5'   0.020
 GRO  plan-1  C4'   0.020
 GRO  plan-1  C3'   0.020
 GRO  plan-1  C2'   0.020
 GRO  plan-1  HC6'  0.020
 GRO  plan-1  HC5'  0.020
 GRO  plan-1  HC4'  0.020
 GRO  plan-1  HC3'  0.020
 GRO  plan-1  HC2'  0.020
 GRO  plan-2  O2    0.020
 GRO  plan-2  C1    0.020
 GRO  plan-2  O1    0.020
 GRO  plan-2  C2    0.020
 GRO  plan-2  HO2   0.020

