# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 18 16:58:22 2022
#   Inital geometry file: a 64 line input string
#   Ligand name: methyl (2~{S})-2-phenylpropanoate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COC(=O)[C@@H](C)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
 LXH  LXH  'methyl (2~{S})-2-phenylpropanoate'  ligand  24  12  .  2022-03-22  2022-03-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_LXH
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
 LXH  C10  C  CH3   0  -0.421  19.4979  22.7312   4.2146
 LXH  C01  C  CR16  0  -0.236  17.5673  26.4106  -0.7011
 LXH  O01  O  O     0  -0.444  20.4700  23.3687   1.8168
 LXH  C02  C  CR16  0  -0.315  18.1269  25.1493  -0.5411
 LXH  O02  O  O2    0  -0.441  18.7275  22.6626   3.0147
 LXH  C03  C  CR6   0   0.134  17.7636  24.3386   0.5301
 LXH  C04  C  CR16  0  -0.291  16.8299  24.8194   1.4468
 LXH  C05  C  CR16  0  -0.235  16.2712  26.0797   1.2899
 LXH  C06  C  CR16  0  -0.266  16.6374  26.8804   0.2153
 LXH  C07  C  CH1   0  -0.439  18.3852  22.9645   0.6899
 LXH  C08  C  C     0   0.598  19.3203  23.0127   1.8837
 LXH  C09  C  CH3   0  -0.645  17.3427  21.8511   0.7479
 LXH  H1   H  HCH3  0   0.250  18.8365  22.4077   5.0127
 LXH  H2   H  HCH3  0   0.239  20.3626  22.0695   4.1708
 LXH  H3   H  HCH3  0   0.238  19.8340  23.7487   4.4133
 LXH  H5   H  HCR6  0   0.253  18.8512  24.7890  -1.2619
 LXH  H6   H  HCR6  0   0.254  16.5278  24.2123   2.2915
 LXH  H7   H  HCR6  0   0.254  15.5467  26.4377   2.0101
 LXH  H8   H  HCR6  0   0.255  16.1993  27.8626   0.0938
 LXH  H9   H  HCH1  0   0.287  19.0294  22.7914  -0.1752
 LXH  H10  H  HCH3  0   0.241  17.8151  20.8760   0.8677
 LXH  H11  H  HCH3  0   0.237  16.6327  21.9859   1.5616
 LXH  H12  H  HCH3  0   0.242  16.7815  21.8357  -0.1859
 LXH  H4   H  HCR6  0   0.254  17.8599  27.0247  -1.5431

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
 LXH  C05  C04  aromatic  1.388  0.020  1.388
 LXH  C05  C06  aromatic  1.389  0.020  1.389
 LXH  C04  C03  aromatic  1.394  0.020  1.394
 LXH  C06  C01  aromatic  1.388  0.020  1.388
 LXH  C03  C07  single    1.517  0.020  1.517
 LXH  C03  C02  aromatic  1.392  0.020  1.392
 LXH  C07  C09  single    1.526  0.020  1.526
 LXH  C07  C08  single    1.517  0.020  1.517
 LXH  C01  C02  aromatic  1.389  0.020  1.389
 LXH  O01  C08  double    1.205  0.020  1.205
 LXH  C08  O02  single    1.324  0.020  1.324
 LXH  O02  C10  single    1.428  0.020  1.428
 LXH  C10  H1   single    0.970  0.020  1.090
 LXH  C10  H2   single    0.970  0.020  1.090
 LXH  C10  H3   single    0.970  0.020  1.090
 LXH  C01  H4   single    0.930  0.020  1.080
 LXH  C02  H5   single    0.930  0.020  1.080
 LXH  C04  H6   single    0.930  0.020  1.080
 LXH  C05  H7   single    0.930  0.020  1.080
 LXH  C06  H8   single    0.930  0.020  1.080
 LXH  C07  H9   single    0.970  0.020  1.090
 LXH  C09  H10  single    0.970  0.020  1.090
 LXH  C09  H11  single    0.970  0.020  1.090
 LXH  C09  H12  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
 LXH  H3   C10  H2   109.24  3.000
 LXH  H3   C10  H1   109.39  3.000
 LXH  H2   C10  H1   109.39  3.000
 LXH  H3   C10  O02  111.38  3.000
 LXH  H2   C10  O02  111.42  3.000
 LXH  H1   C10  O02  105.94  3.000
 LXH  H4   C01  C06  120.19  3.000
 LXH  H4   C01  C02  119.73  3.000
 LXH  C06  C01  C02  120.09  3.000
 LXH  H5   C02  C03  119.53  3.000
 LXH  H5   C02  C01  119.64  3.000
 LXH  C03  C02  C01  120.83  3.000
 LXH  C08  O02  C10  117.62  3.000
 LXH  C07  C03  C04  121.18  3.000
 LXH  C07  C03  C02  120.12  3.000
 LXH  C04  C03  C02  118.69  3.000
 LXH  H6   C04  C05  119.01  3.000
 LXH  H6   C04  C03  120.42  3.000
 LXH  C05  C04  C03  120.57  3.000
 LXH  H7   C05  C06  120.03  3.000
 LXH  H7   C05  C04  119.64  3.000
 LXH  C06  C05  C04  120.32  3.000
 LXH  H8   C06  C05  120.21  3.000
 LXH  H8   C06  C01  120.29  3.000
 LXH  C05  C06  C01  119.50  3.000
 LXH  H9   C07  C09  108.50  3.000
 LXH  H9   C07  C08  105.35  3.000
 LXH  C09  C07  C08  114.47  3.000
 LXH  H9   C07  C03  107.57  3.000
 LXH  C08  C07  C03  107.86  3.000
 LXH  C09  C07  C03  112.64  3.000
 LXH  C07  C08  O02  112.82  3.000
 LXH  O02  C08  O01  123.54  3.000
 LXH  C07  C08  O01  123.61  3.000
 LXH  H12  C09  H11  107.85  3.000
 LXH  H12  C09  H10  107.75  3.000
 LXH  H11  C09  H10  108.14  3.000
 LXH  H12  C09  C07  109.24  3.000
 LXH  H11  C09  C07  112.56  3.000
 LXH  H10  C09  C07  111.14  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
 LXH  CONST_01  C04  C05  C06  C01     0.00   0.0  0
 LXH  CONST_02  C04  C03  C02  C01     0.00   0.0  0
 LXH  CONST_03  C05  C04  C03  C02     0.00   0.0  0
 LXH  CONST_04  C05  C06  C01  C02     0.00   0.0  0
 LXH  CONST_05  C06  C05  C04  C03     0.00   0.0  0
 LXH  CONST_06  C06  C01  C02  C03     0.00   0.0  0
 LXH  CONST_07  C07  C03  C02  C01   180.00   0.0  0
 LXH  CONST_08  C07  C03  C04  C05   180.00   0.0  0
 LXH  CONST_09  H7   C05  C06  C01   180.00   0.0  0
 LXH  CONST_10  H6   C04  C03  C02   180.00   0.0  0
 LXH  CONST_11  H8   C06  C01  C02   180.00   0.0  0
 LXH  CONST_12  H4   C01  C02  C03   180.00   0.0  0
 LXH  CONST_13  H5   C02  C03  C04   180.00   0.0  0
 LXH  Var_01    C07  C08  O02  C10  -177.17  30.0  1
 LXH  Var_02    H1   C10  O02  C08  -180.00  30.0  3

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
 LXH  chir_01  C07  C03  C09  C08  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
 LXH  plan-1  C01  0.020
 LXH  plan-1  C02  0.020
 LXH  plan-1  C03  0.020
 LXH  plan-1  C04  0.020
 LXH  plan-1  C05  0.020
 LXH  plan-1  C06  0.020
 LXH  plan-1  C07  0.020
 LXH  plan-1  H5   0.020
 LXH  plan-1  H6   0.020
 LXH  plan-1  H7   0.020
 LXH  plan-1  H8   0.020
 LXH  plan-1  H4   0.020
 LXH  plan-2  O01  0.020
 LXH  plan-2  O02  0.020
 LXH  plan-2  C07  0.020
 LXH  plan-2  C08  0.020

