# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 29 12:18:19 2020
#   Inital geometry file: a 74 line input string
#   Ligand name: (2S)-3-{[(1R)-1-amino-2-carboxyethyl](hydroxy)phosphoryl}-2-methylpropanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@H](C[P](O)(=O)[C@@H](N)CC(O)=O)C(O)=O
#
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
 AEP  AEP  '(2S)-3-{[(1R)-1-amino-2-carboxyethyl](hydroxy)phosphoryl}-2-methylpropanoic acid'  ligand  29  15  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_AEP
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
 AEP  N     N  NH2   0  -0.790  -0.8519   5.0699   2.3676
 AEP  C1    C  CH1   0  -0.359  -0.6990   3.6847   1.9681
 AEP  C2    C  CH2   0  -0.602  -0.4470   3.4443   0.4810
 AEP  C3    C  C     0   0.564  -1.6031   3.8899  -0.3780
 AEP  O1    O  O     0  -0.440  -2.7120   4.1332   0.0283
 AEP  O2    O  OH1   0  -0.589  -1.2651   3.9554  -1.6585
 AEP  P     P  P     0   1.281   0.5918   2.9726   3.0605
 AEP  C4    C  CH2   0  -0.737   1.0259   1.3117   2.4668
 AEP  C5    C  CH3   0  -0.652   0.2402  -1.0350   2.0104
 AEP  C6    C  CH1   0  -0.384  -0.0937   0.2937   2.6950
 AEP  C7    C  C     0   0.564  -0.2891   0.0365   4.1746
 AEP  O3    O  O     0  -0.446   0.6056  -0.2624   4.9251
 AEP  O4    O  OH1   0  -0.587  -1.5604   0.1060   4.5422
 AEP  O1P   O  O     0  -0.708   0.2035   2.9645   4.5018
 AEP  O2P   O  OH1   0  -0.755   1.8479   3.9104   2.6638
 AEP  HN1   H  HNH2  0   0.365  -1.7324   5.4338   2.0291
 AEP  HN2   H  HNH2  0   0.353  -0.1193   5.6447   1.9714
 AEP  H1    H  HCH1  0   0.287  -1.6132   3.1584   2.2609
 AEP  H21   H  HCH2  0   0.293   0.4667   3.9442   0.1500
 AEP  H22   H  HCH2  0   0.290  -0.2987   2.3796   0.2700
 AEP  HO2   H  HOH1  0   0.483  -2.0325   4.2113  -2.1924
 AEP  H41   H  HCH2  0   0.300   1.9324   0.9978   2.9925
 AEP  H42   H  HCH2  0   0.291   1.2870   1.3517   1.4073
 AEP  H51   H  HCH3  0   0.250  -0.5442  -1.7742   2.1722
 AEP  H52   H  HCH3  0   0.238   1.1808  -1.4428   2.3812
 AEP  H53   H  HCH3  0   0.249   0.3374  -0.8829   0.9359
 AEP  H6    H  HCH1  0   0.273  -1.0318   0.6627   2.2709
 AEP  HO4   H  HOH1  0   0.479  -1.6450  -0.1055   5.4847
 AEP  HOP2  H  HOH1  0   0.491   2.6380   3.7556   3.1986

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
 AEP  N    C1    single  1.450  0.020  1.450
 AEP  N    HN1   single  0.890  0.020  1.040
 AEP  N    HN2   single  0.890  0.020  1.040
 AEP  C1   C2    single  1.527  0.020  1.527
 AEP  C1   P     single  1.835  0.020  1.835
 AEP  C1   H1    single  0.970  0.020  1.090
 AEP  C2   C3    single  1.508  0.020  1.508
 AEP  C2   H21   single  0.970  0.020  1.090
 AEP  C2   H22   single  0.970  0.020  1.090
 AEP  C3   O1    double  1.206  0.020  1.206
 AEP  C3   O2    single  1.326  0.020  1.326
 AEP  O2   HO2   single  0.850  0.020  0.980
 AEP  P    C4    single  1.816  0.020  1.816
 AEP  P    O1P   double  1.493  0.020  1.493
 AEP  P    O2P   single  1.617  0.020  1.617
 AEP  C4   C6    single  1.530  0.020  1.530
 AEP  C4   H41   single  0.970  0.020  1.090
 AEP  C4   H42   single  0.970  0.020  1.090
 AEP  C5   C6    single  1.531  0.020  1.531
 AEP  C5   H51   single  0.970  0.020  1.090
 AEP  C5   H52   single  0.970  0.020  1.090
 AEP  C5   H53   single  0.970  0.020  1.090
 AEP  C6   C7    single  1.514  0.020  1.514
 AEP  C6   H6    single  0.970  0.020  1.090
 AEP  C7   O3    double  1.205  0.020  1.205
 AEP  C7   O4    single  1.325  0.020  1.325
 AEP  O4   HO4   single  0.850  0.020  0.980
 AEP  O2P  HOP2  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
 AEP  HN2   N    HN1  107.15  3.000
 AEP  HN2   N    C1   111.01  3.000
 AEP  HN1   N    C1   110.09  3.000
 AEP  H1    C1   P    103.99  3.000
 AEP  H1    C1   C2   108.81  3.000
 AEP  P     C1   C2   113.73  3.000
 AEP  H1    C1   N    107.31  3.000
 AEP  P     C1   N    106.32  3.000
 AEP  C2    C1   N    115.85  3.000
 AEP  H22   C2   H21  105.84  3.000
 AEP  H22   C2   C3   106.34  3.000
 AEP  H21   C2   C3   109.47  3.000
 AEP  H22   C2   C1   111.28  3.000
 AEP  H21   C2   C1   111.15  3.000
 AEP  C3    C2   C1   112.44  3.000
 AEP  O2    C3   O1   123.36  3.000
 AEP  O2    C3   C2   111.67  3.000
 AEP  O1    C3   C2   124.95  3.000
 AEP  HO2   O2   C3   110.06  3.000
 AEP  O2P   P    O1P  116.23  3.000
 AEP  O2P   P    C4   105.34  3.000
 AEP  O1P   P    C4   111.89  3.000
 AEP  O2P   P    C1   100.10  3.000
 AEP  O1P   P    C1   113.20  3.000
 AEP  C4    P    C1   109.17  3.000
 AEP  H42   C4   H41  106.18  3.000
 AEP  H42   C4   C6   110.12  3.000
 AEP  H41   C4   C6   110.10  3.000
 AEP  H42   C4   P    109.92  3.000
 AEP  H41   C4   P    107.66  3.000
 AEP  C6    C4   P    112.63  3.000
 AEP  H53   C5   H52  108.10  3.000
 AEP  H53   C5   H51  107.77  3.000
 AEP  H52   C5   H51  108.47  3.000
 AEP  H53   C5   C6   109.83  3.000
 AEP  H52   C5   C6   111.14  3.000
 AEP  H51   C5   C6   111.42  3.000
 AEP  H6    C6   C7   109.00  3.000
 AEP  H6    C6   C5   107.84  3.000
 AEP  C7    C6   C5   108.51  3.000
 AEP  H6    C6   C4   110.20  3.000
 AEP  C7    C6   C4   110.67  3.000
 AEP  C5    C6   C4   110.55  3.000
 AEP  O4    C7   O3   123.53  3.000
 AEP  O4    C7   C6   112.70  3.000
 AEP  O3    C7   C6   123.68  3.000
 AEP  HO4   O4   C7   109.99  3.000
 AEP  HOP2  O2P  P    113.98  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
 AEP  CONST_01  HO2  O2  C3  C2  180.00   0.0  0
 AEP  CONST_02  HO4  O4  C7  C6  180.00   0.0  0
 AEP  Var_01    O1   C3  C2  C1  -15.45  30.0  3
 AEP  Var_02    C6   C4  P   C1  -70.29  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
 AEP  chir_01  C1  N   C2   P    negativ
 AEP  chir_03  C6  C4  C5   C7   negativ
 AEP  chir_04  P   C4  O1P  O2P  both

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
 AEP  plan-1  C2   0.020
 AEP  plan-1  C3   0.020
 AEP  plan-1  O1   0.020
 AEP  plan-1  O2   0.020
 AEP  plan-1  HO2  0.020
 AEP  plan-2  C6   0.020
 AEP  plan-2  C7   0.020
 AEP  plan-2  O3   0.020
 AEP  plan-2  O4   0.020
 AEP  plan-2  HO4  0.020

