# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 26 10:34:06 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  25  15  .  2021-08-08  2021-08-08  
;
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  -0.243   3.0588   1.2194  -1.2750
 E9G  C11  C  CR16   0  -0.268   3.7387   0.0188  -1.4301
 E9G  C12  C  CR16   0  -0.242   3.3616  -1.0840  -0.6748
 E9G  C13  C  CR16   0  -0.301   2.3119  -0.9875   0.2291
 E9G  O14  O  O      0  -0.509  -1.5036   1.8930  -0.0197
 E9G  C02  C  C      0   0.349  -2.7543  -0.0458  -0.7450
 E9G  C03  C  C      0   0.411  -1.6120   0.6741  -0.0106
 E9G  C06  C  CH1    0  -0.196   0.4480   0.3394   1.3400
 E9G  C07  C  CH3    0  -0.669   0.6532  -0.3509   2.6811
 E9G  C08  C  CR6    0   0.161   1.6230   0.2122   0.3921
 E9G  C09  C  CR16   0  -0.304   2.0084   1.3117  -0.3716
 E9G  N04  N  NT     0  -0.192  -0.7783  -0.1199   0.7019
 E9G  O01  O  O      0  -0.593  -3.6240  -0.5409  -0.0116
 E9G  O05  O  OH1    0  -0.544  -0.8239  -1.4632   0.4249
 E9G  O15  O  OC    -1  -0.590  -2.7011   0.0062  -1.9820
 E9G  H1   H  HCR6   0   0.254   3.3464   2.0857  -1.8571
 E9G  H2   H  HCR6   0   0.255   4.5591  -0.0558  -2.1320
 E9G  H3   H  HCR6   0   0.254   3.8867  -2.0239  -0.7881
 E9G  H4   H  HCR6   0   0.247   2.0387  -1.8582   0.8111
 E9G  H5   H  HCH1   0   0.273   0.2826   1.3995   1.5333
 E9G  H6   H  HCH3   0   0.234   0.8138  -1.4242   2.5859
 E9G  H7   H  HCH3   0   0.245   1.5266   0.0690   3.1788
 E9G  H8   H  HCH3   0   0.246  -0.2114  -0.1921   3.3257
 E9G  H9   H  HCR6   0   0.250   1.4821   2.2516  -0.2575
 E9G  H10  H  HOH1   0   0.473  -1.3789  -1.8599   1.1090

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  deloc     1.241  0.020  1.241
 E9G  O14  C03  double    1.224  0.020  1.224
 E9G  C02  C03  single    1.537  0.020  1.537
 E9G  C02  O15  deloc     1.239  0.020  1.239
 E9G  C03  N04  single    1.354  0.020  1.354
 E9G  N04  O05  single    1.372  0.020  1.372
 E9G  N04  C06  single    1.457  0.020  1.457
 E9G  C06  C07  single    1.522  0.020  1.522
 E9G  C06  C08  single    1.515  0.020  1.515
 E9G  C08  C09  aromatic  1.393  0.020  1.393
 E9G  C08  C13  aromatic  1.393  0.020  1.393
 E9G  C09  C10  aromatic  1.389  0.020  1.389
 E9G  C13  C12  aromatic  1.389  0.020  1.389
 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

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  119.84  3.000
 E9G  H1   C10  C11  120.12  3.000
 E9G  C09  C10  C11  120.04  3.000
 E9G  H2   C11  C12  120.26  3.000
 E9G  H2   C11  C10  120.21  3.000
 E9G  C12  C11  C10  119.53  3.000
 E9G  H3   C12  C13  119.67  3.000
 E9G  H3   C12  C11  120.05  3.000
 E9G  C13  C12  C11  120.28  3.000
 E9G  H4   C13  C08  120.33  3.000
 E9G  H4   C13  C12  119.01  3.000
 E9G  C08  C13  C12  120.65  3.000
 E9G  O15  C02  O01  129.56  3.000
 E9G  O15  C02  C03  115.18  3.000
 E9G  O01  C02  C03  115.18  3.000
 E9G  N04  C03  C02  115.75  3.000
 E9G  N04  C03  O14  122.24  3.000
 E9G  C02  C03  O14  121.93  3.000
 E9G  H5   C06  N04  104.87  3.000
 E9G  H5   C06  C08  108.07  3.000
 E9G  N04  C06  C08  110.63  3.000
 E9G  H5   C06  C07  107.77  3.000
 E9G  C08  C06  C07  114.12  3.000
 E9G  N04  C06  C07  110.88  3.000
 E9G  H8   C07  H7   108.03  3.000
 E9G  H8   C07  H6   108.18  3.000
 E9G  H7   C07  H6   107.54  3.000
 E9G  H8   C07  C06  110.36  3.000
 E9G  H7   C07  C06  109.62  3.000
 E9G  H6   C07  C06  112.94  3.000
 E9G  C09  C08  C06  119.43  3.000
 E9G  C09  C08  C13  118.60  3.000
 E9G  C06  C08  C13  121.94  3.000
 E9G  H9   C09  C08  119.51  3.000
 E9G  H9   C09  C10  119.59  3.000
 E9G  C08  C09  C10  120.90  3.000
 E9G  O05  N04  C06  115.15  3.000
 E9G  C06  N04  C03  124.33  3.000
 E9G  O05  N04  C03  116.57  3.000
 E9G  H10  O05  N04  106.14  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
 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_17  C06  N04  C03  C02   180.00   0.0  0
 E9G  Var_01    O01  C02  C03  O14  -108.13  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
 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

