# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 14 13:36:47 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  26  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 PERFECT
;

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  -0.814  -0.9998   4.9653   2.4427
 AEP  C1   C  CH1    0  -0.326  -0.7003   3.5778   2.0868
 AEP  C2   C  CH2    0  -0.599  -0.4080   3.3699   0.6056
 AEP  C3   C  C      0   0.413  -1.5302   3.7610  -0.3747
 AEP  O1   O  O      0  -0.609  -2.6658   3.9951   0.0900
 AEP  O2   O  OC    -1  -0.629  -1.2139   3.7920  -1.5828
 AEP  P    P  P      0   1.186   0.7088   3.0516   3.1714
 AEP  C4   C  CH2    0  -0.705   1.1011   1.3389   2.6297
 AEP  C5   C  CH3    0  -0.653   0.4243  -1.0016   2.0567
 AEP  C6   C  CH1    0  -0.335  -0.0452   0.3285   2.6489
 AEP  C7   C  C      0   0.427  -0.5992   0.0859   4.0651
 AEP  O3   O  O      0  -0.630   0.2112  -0.3469   4.9113
 AEP  O4   O  OC    -1  -0.630  -1.8190   0.2786   4.2497
 AEP  O1P  O  O      0  -0.824   0.2396   3.0290   4.6136
 AEP  O2P  O  OP    -1  -0.838   1.9023   3.9328   2.8260
 AEP  HN1  H  HNH2   0   0.334  -1.7435   5.2851   1.8335
 AEP  HN2  H  HNH2   0   0.319  -0.1898   5.5323   2.2187
 AEP  H1   H  HCH1   0   0.206  -1.5653   2.9693   2.3717
 AEP  H21  H  HCH2   0   0.210   0.5023   3.9168   0.3351
 AEP  H22  H  HCH2   0   0.226  -0.1700   2.3166   0.4139
 AEP  H41  H  HCH2   0   0.223   1.9028   0.9823   3.2862
 AEP  H42  H  HCH2   0   0.216   1.5340   1.3859   1.6250
 AEP  H51  H  HCH3   0   0.209   1.2621  -1.4013   2.6299
 AEP  H52  H  HCH3   0   0.210   0.7556  -0.8787   1.0233
 AEP  H53  H  HCH3   0   0.215  -0.3710  -1.7506   2.0589
 AEP  H6   H  HCH1   0   0.197  -0.8613   0.7041   2.0228

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  1.463  0.020  1.463
 AEP  N   HN1  single  0.890  0.020  1.040
 AEP  N   HN2  single  0.890  0.020  1.040
 AEP  C1  C2   single  1.524  0.020  1.524
 AEP  C1  P    single  1.854  0.020  1.854
 AEP  C1  H1   single  0.970  0.020  1.090
 AEP  C2  C3   single  1.540  0.020  1.540
 AEP  C2  H21  single  0.970  0.020  1.090
 AEP  C2  H22  single  0.970  0.020  1.090
 AEP  C3  O1   deloc   1.249  0.020  1.249
 AEP  C3  O2   deloc   1.249  0.020  1.249
 AEP  P   C4   single  1.839  0.020  1.839
 AEP  P   O1P  deloc   1.517  0.020  1.517
 AEP  P   O2P  deloc   1.523  0.020  1.523
 AEP  C4  C6   single  1.528  0.020  1.528
 AEP  C4  H41  single  0.970  0.020  1.090
 AEP  C4  H42  single  0.970  0.020  1.090
 AEP  C5  C6   single  1.530  0.020  1.530
 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  1.540  0.020  1.540
 AEP  C6  H6   single  0.970  0.020  1.090
 AEP  C7  O3   deloc   1.249  0.020  1.249
 AEP  C7  O4   deloc   1.249  0.020  1.249

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  106.08  3.000
 AEP  HN2  N   C1   108.24  3.000
 AEP  HN1  N   C1   107.66  3.000
 AEP  H1   C1  P    106.88  3.000
 AEP  H1   C1  C2   109.17  3.000
 AEP  P    C1  C2   112.58  3.000
 AEP  H1   C1  N    107.57  3.000
 AEP  P    C1  N    106.40  3.000
 AEP  C2   C1  N    113.89  3.000
 AEP  H22  C2  H21  104.82  3.000
 AEP  H22  C2  C3   106.90  3.000
 AEP  H21  C2  C3   108.75  3.000
 AEP  H22  C2  C1   110.03  3.000
 AEP  H21  C2  C1   109.33  3.000
 AEP  C3   C2  C1   116.36  3.000
 AEP  O2   C3  O1   125.82  3.000
 AEP  O2   C3  C2   115.93  3.000
 AEP  O1   C3  C2   118.24  3.000
 AEP  O2P  P   O1P  117.81  3.000
 AEP  O2P  P   C4   107.75  3.000
 AEP  O1P  P   C4   109.40  3.000
 AEP  O2P  P   C1   107.37  3.000
 AEP  O1P  P   C1   108.98  3.000
 AEP  C4   P   C1   104.73  3.000
 AEP  H42  C4  H41  105.93  3.000
 AEP  H42  C4  C6   109.66  3.000
 AEP  H41  C4  C6   109.03  3.000
 AEP  H42  C4  P    108.34  3.000
 AEP  H41  C4  P    106.43  3.000
 AEP  C6   C4  P    116.88  3.000
 AEP  H53  C5  H52  107.45  3.000
 AEP  H53  C5  H51  107.86  3.000
 AEP  H52  C5  H51  107.78  3.000
 AEP  H53  C5  C6   111.83  3.000
 AEP  H52  C5  C6   111.19  3.000
 AEP  H51  C5  C6   110.54  3.000
 AEP  H6   C6  C7   108.16  3.000
 AEP  H6   C6  C5   107.79  3.000
 AEP  C7   C6  C5   109.23  3.000
 AEP  H6   C6  C4   108.97  3.000
 AEP  C7   C6  C4   112.68  3.000
 AEP  C5   C6  C4   109.86  3.000
 AEP  O4   C7  O3   125.95  3.000
 AEP  O4   C7  C6   117.59  3.000
 AEP  O3   C7  C6   116.37  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  Var_01  O1  C3  C2  C1  -12.19  30.0  3
 AEP  Var_02  C6  C4  P   C1  -55.39  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

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-2  C6  0.020
 AEP  plan-2  C7  0.020
 AEP  plan-2  O3  0.020
 AEP  plan-2  O4  0.020

