# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  2 00:41:57 2020
#   Inital geometry file: a 71 line input string
#   Ligand name: {hydroxy[(1S)-1-phenylethyl]amino}(oxo)acetic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@H](N(O)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
 E9G  E9G  '{hydroxy[(1S)-1-phenylethyl]amino}(oxo)acetic acid'  ligand  26  15  .  2021-08-09  2021-08-09  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_E9G
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
 E9G  C10  C  CR16  0  -0.241   3.1862   1.0486  -1.2489
 E9G  C11  C  CR16  0  -0.265   3.7697  -0.2067  -1.3509
 E9G  C12  C  CR16  0  -0.241   3.2770  -1.2563  -0.5863
 E9G  C13  C  CR16  0  -0.299   2.2079  -1.0525   0.2754
 E9G  O14  O  O     0  -0.456  -1.3842   2.0069  -0.3187
 E9G  C02  C  C     0   0.457  -2.6399   0.0893  -0.9421
 E9G  C03  C  C     0   0.481  -1.5369   0.8105  -0.1744
 E9G  C06  C  CH1   0  -0.212   0.4272   0.4484   1.2885
 E9G  C07  C  CH3   0  -0.674   0.5448  -0.1834   2.6677
 E9G  C08  C  CR6   0   0.164   1.6160   0.2037   0.3845
 E9G  C09  C  CR16  0  -0.304   2.1157   1.2495  -0.3877
 E9G  N04  N  NT    0  -0.183  -0.8075   0.0230   0.6313
 E9G  O01  O  O     0  -0.414  -2.5925  -0.0597  -2.1317
 E9G  O05  O  OH1   0  -0.532  -0.9655  -1.3235   0.4372
 E9G  O15  O  OH1   0  -0.574  -3.6439  -0.2368  -0.1555
 E9G  H1   H  HCR6  0   0.257   3.5641   1.8732  -1.8392
 E9G  H2   H  HCR6  0   0.258   4.6063  -0.3651  -2.0190
 E9G  H3   H  HCR6  0   0.257   3.7267  -2.2381  -0.6595
 E9G  H4   H  HCR6  0   0.251   1.8450  -1.8836   0.8656
 E9G  H5   H  HCH1  0   0.288   0.3126   1.5244   1.4243
 E9G  H6   H  HCH3  0   0.240   0.6640  -1.2658   2.6338
 E9G  H7   H  HCH3  0   0.256   1.4177   0.2253   3.1745
 E9G  H8   H  HCH3  0   0.254  -0.3337   0.0476   3.2700
 E9G  H9   H  HCR6  0   0.254   1.6674   2.2329  -0.3136
 E9G  H10  H  HOH1  0   0.487  -1.4316  -1.6608   1.2153
 E9G  H11  H  HOH1  0   0.495  -4.3634  -0.6458  -0.6637

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
 E9G  O01  C02  double    1.200  0.020  1.200
 E9G  O14  C03  double    1.215  0.020  1.215
 E9G  C02  C03  single    1.525  0.020  1.525
 E9G  C02  O15  single    1.317  0.020  1.317
 E9G  C03  N04  single    1.342  0.020  1.342
 E9G  N04  O05  single    1.370  0.020  1.370
 E9G  N04  C06  single    1.462  0.020  1.462
 E9G  C06  C07  single    1.522  0.020  1.522
 E9G  C06  C08  single    1.513  0.020  1.513
 E9G  C08  C09  aromatic  1.393  0.020  1.393
 E9G  C08  C13  aromatic  1.393  0.020  1.393
 E9G  C09  C10  aromatic  1.388  0.020  1.388
 E9G  C13  C12  aromatic  1.388  0.020  1.388
 E9G  C10  C11  aromatic  1.388  0.020  1.388
 E9G  C12  C11  aromatic  1.389  0.020  1.389
 E9G  C10  H1   single    0.930  0.020  1.080
 E9G  C11  H2   single    0.930  0.020  1.080
 E9G  C12  H3   single    0.930  0.020  1.080
 E9G  C13  H4   single    0.930  0.020  1.080
 E9G  C06  H5   single    0.970  0.020  1.090
 E9G  C07  H6   single    0.970  0.020  1.090
 E9G  C07  H7   single    0.970  0.020  1.090
 E9G  C07  H8   single    0.970  0.020  1.090
 E9G  C09  H9   single    0.930  0.020  1.080
 E9G  O05  H10  single    0.850  0.020  0.980
 E9G  O15  H11  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
 E9G  H1   C10  C09  119.81  3.000
 E9G  H1   C10  C11  120.15  3.000
 E9G  C09  C10  C11  120.04  3.000
 E9G  H2   C11  C12  120.23  3.000
 E9G  H2   C11  C10  120.17  3.000
 E9G  C12  C11  C10  119.59  3.000
 E9G  H3   C12  C13  119.68  3.000
 E9G  H3   C12  C11  120.05  3.000
 E9G  C13  C12  C11  120.27  3.000
 E9G  H4   C13  C08  120.49  3.000
 E9G  H4   C13  C12  118.96  3.000
 E9G  C08  C13  C12  120.55  3.000
 E9G  O15  C02  O01  126.28  3.000
 E9G  O15  C02  C03  111.59  3.000
 E9G  O01  C02  C03  121.95  3.000
 E9G  N04  C03  C02  114.69  3.000
 E9G  N04  C03  O14  125.52  3.000
 E9G  C02  C03  O14  119.79  3.000
 E9G  H5   C06  N04  104.73  3.000
 E9G  H5   C06  C08  108.45  3.000
 E9G  N04  C06  C08  110.36  3.000
 E9G  H5   C06  C07  107.75  3.000
 E9G  C08  C06  C07  114.43  3.000
 E9G  N04  C06  C07  110.60  3.000
 E9G  H8   C07  H7   108.02  3.000
 E9G  H8   C07  H6   108.42  3.000
 E9G  H7   C07  H6   107.44  3.000
 E9G  H8   C07  C06  110.52  3.000
 E9G  H7   C07  C06  109.14  3.000
 E9G  H6   C07  C06  113.13  3.000
 E9G  C09  C08  C06  119.44  3.000
 E9G  C09  C08  C13  118.77  3.000
 E9G  C06  C08  C13  121.76  3.000
 E9G  H9   C09  C08  119.68  3.000
 E9G  H9   C09  C10  119.53  3.000
 E9G  C08  C09  C10  120.78  3.000
 E9G  O05  N04  C06  116.57  3.000
 E9G  C06  N04  C03  123.92  3.000
 E9G  O05  N04  C03  115.41  3.000
 E9G  H10  O05  N04  106.52  3.000
 E9G  H11  O15  C02  110.90  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
 E9G  CONST_01  C13  C08  C09  C10    0.00   0.0  0
 E9G  CONST_02  C13  C12  C11  C10    0.00   0.0  0
 E9G  CONST_03  C08  C09  C10  C11    0.00   0.0  0
 E9G  CONST_04  C08  C13  C12  C11    0.00   0.0  0
 E9G  CONST_05  C09  C08  C13  C12    0.00   0.0  0
 E9G  CONST_06  C09  C10  C11  C12    0.00   0.0  0
 E9G  CONST_07  C06  C08  C09  C10  180.00   0.0  0
 E9G  CONST_08  C06  C08  C13  C12  180.00   0.0  0
 E9G  CONST_09  H3   C12  C11  C10  180.00   0.0  0
 E9G  CONST_10  H9   C09  C10  C11  180.00   0.0  0
 E9G  CONST_11  H4   C13  C12  C11  180.00   0.0  0
 E9G  CONST_12  H1   C10  C11  C12  180.00   0.0  0
 E9G  CONST_13  H2   C11  C12  C13  180.00   0.0  0
 E9G  CONST_14  O05  N04  C03  O14  180.00   0.0  0
 E9G  CONST_15  C06  N04  C03  O14    0.00   0.0  0
 E9G  CONST_16  O05  N04  C03  C02    0.00   0.0  0
 E9G  CONST_17  C06  N04  C03  C02  180.00   0.0  0
 E9G  CONST_18  H11  O15  C02  C03  180.00   0.0  0
 E9G  Var_01    O01  C02  C03  O14   69.05  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
 E9G  chir_01  C06  N04  C07  C08  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
 E9G  plan-1  C10  0.020
 E9G  plan-1  C11  0.020
 E9G  plan-1  C12  0.020
 E9G  plan-1  C13  0.020
 E9G  plan-1  C06  0.020
 E9G  plan-1  C08  0.020
 E9G  plan-1  C09  0.020
 E9G  plan-1  H1   0.020
 E9G  plan-1  H2   0.020
 E9G  plan-1  H3   0.020
 E9G  plan-1  H4   0.020
 E9G  plan-1  H9   0.020
 E9G  plan-2  O14  0.020
 E9G  plan-2  C02  0.020
 E9G  plan-2  C03  0.020
 E9G  plan-2  C06  0.020
 E9G  plan-2  N04  0.020
 E9G  plan-2  O05  0.020
 E9G  plan-3  C02  0.020
 E9G  plan-3  C03  0.020
 E9G  plan-3  O01  0.020
 E9G  plan-3  O15  0.020
 E9G  plan-3  H11  0.020

