# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May 20 23:26:28 2020
#   Inital geometry file: a 61 line input string
#   Ligand name: (4~{S})-4-azanyl-5-(carboxyamino)pentanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[C@@H](CCC(O)=O)CNC(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
 OUE  OUE  '(4~{S})-4-azanyl-5-(carboxyamino)pentanoic acid'  ligand  24  12  .  2021-08-19  2021-08-19  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_OUE
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
 OUE  N    N  NH2   0  -0.799   0.1881   1.6828  -0.6193
 OUE  CA   C  CH1   0  -0.136   0.0490   0.4741   0.1809
 OUE  C    C  C     0   0.670   3.6715  -0.2566   0.1804
 OUE  O    O  O     0  -0.528   3.8722  -1.4558   0.2413
 OUE  CB   C  CH2   0  -0.425  -1.2426  -0.3148  -0.0405
 OUE  CG   C  CH2   0  -0.590  -2.4835   0.5191   0.2269
 OUE  CD   C  C     0   0.554  -3.7666  -0.2493   0.0746
 OUE  OE1  O  OH1   0  -0.598  -4.8291   0.5112   0.3239
 OUE  OE2  O  O     0  -0.445  -3.8512  -1.4114  -0.2359
 OUE  CM   C  CH2   0  -0.225   1.2506  -0.4317  -0.0788
 OUE  N2   N  NH1   0  -0.641   2.4674   0.3229   0.0963
 OUE  H1   H  HNH2  0   0.346  -0.0535   1.4988  -1.5869
 OUE  H    H  HNH2  0   0.361  -0.4398   2.4060  -0.2948
 OUE  HA   H  HCH1  0   0.240   0.0885   0.7857   1.2303
 OUE  HB3  H  HCH2  0   0.230  -1.2633  -0.6950  -1.0665
 OUE  HB2  H  HCH2  0   0.236  -1.2379  -1.1883   0.6166
 OUE  HG3  H  HCH2  0   0.280  -2.4564   0.9400   1.2375
 OUE  HG2  H  HCH2  0   0.274  -2.5290   1.3788  -0.4481
 OUE  H4   H  HOH1  0   0.479  -5.6391  -0.0106   0.2219
 OUE  HM2  H  HCH2  0   0.244   1.2305  -1.2734   0.6144
 OUE  HM3  H  HCH2  0   0.224   1.1857  -0.8458  -1.0930
 OUE  HN2  H  HNH1  0   0.395   2.3916   1.3107  -0.1045
 OUE  O1   O  OH1   0  -0.626   4.6559   0.6531   0.2089
 OUE  H2   H  HOH1  0   0.479   5.5037   0.1946   0.2701

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
 OUE  OE2  CD   double  1.206  0.020  1.206
 OUE  OE1  CD   single  1.330  0.020  1.330
 OUE  CD   CG   single  1.503  0.020  1.503
 OUE  CB   CG   single  1.519  0.020  1.519
 OUE  CB   CA   single  1.530  0.020  1.530
 OUE  N    CA   single  1.456  0.020  1.456
 OUE  CA   CM   single  1.527  0.020  1.527
 OUE  CM   N2   single  1.443  0.020  1.443
 OUE  N2   C    single  1.339  0.020  1.339
 OUE  C    O    double  1.217  0.020  1.217
 OUE  N    H1   single  0.890  0.020  1.040
 OUE  N    H    single  0.860  0.020  1.020
 OUE  CA   HA   single  0.970  0.020  1.090
 OUE  CB   HB3  single  0.970  0.020  1.090
 OUE  CB   HB2  single  0.970  0.020  1.090
 OUE  CG   HG3  single  0.970  0.020  1.090
 OUE  CG   HG2  single  0.970  0.020  1.090
 OUE  OE1  H4   single  0.850  0.020  0.980
 OUE  CM   HM2  single  0.970  0.020  1.090
 OUE  CM   HM3  single  0.970  0.020  1.090
 OUE  N2   HN2  single  0.860  0.020  1.020
 OUE  C    O1   single  1.341  0.020  1.341
 OUE  O1   H2   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
 OUE  H    N    H1   106.73  3.000
 OUE  H    N    CA   110.98  3.000
 OUE  H1   N    CA   110.54  3.000
 OUE  HA   CA   CM   107.66  3.000
 OUE  HA   CA   CB   108.41  3.000
 OUE  CM   CA   CB   109.51  3.000
 OUE  HA   CA   N    106.67  3.000
 OUE  CM   CA   N    108.89  3.000
 OUE  CB   CA   N    115.42  3.000
 OUE  O1   C    N2   111.58  3.000
 OUE  O1   C    O    123.12  3.000
 OUE  N2   C    O    125.29  3.000
 OUE  HB2  CB   HB3  106.62  3.000
 OUE  HB2  CB   CG   109.66  3.000
 OUE  HB3  CB   CG   109.90  3.000
 OUE  HB2  CB   CA   108.76  3.000
 OUE  HB3  CB   CA   109.32  3.000
 OUE  CG   CB   CA   112.41  3.000
 OUE  HG2  CG   HG3  105.57  3.000
 OUE  HG2  CG   CD   107.68  3.000
 OUE  HG3  CG   CD   108.13  3.000
 OUE  HG2  CG   CB   110.90  3.000
 OUE  HG3  CG   CB   110.69  3.000
 OUE  CD   CG   CB   113.51  3.000
 OUE  OE2  CD   OE1  122.90  3.000
 OUE  OE1  CD   CG   111.75  3.000
 OUE  OE2  CD   CG   125.35  3.000
 OUE  H4   OE1  CD   109.89  3.000
 OUE  HM3  CM   HM2  107.17  3.000
 OUE  HM3  CM   N2   111.06  3.000
 OUE  HM2  CM   N2   110.00  3.000
 OUE  HM3  CM   CA   109.54  3.000
 OUE  HM2  CM   CA   109.59  3.000
 OUE  N2   CM   CA   109.44  3.000
 OUE  HN2  N2   CM   115.07  3.000
 OUE  HN2  N2   C    120.19  3.000
 OUE  CM   N2   C    122.67  3.000
 OUE  H2   O1   C    108.89  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
 OUE  CONST_01  H2   O1   C   O      0.00   0.0  0
 OUE  CONST_02  H4   OE1  CD  CG   180.00   0.0  0
 OUE  Var_01    CD   CG   CB  CA  -177.49  30.0  3
 OUE  Var_02    C    N2   CM  CA   167.19  30.0  3
 OUE  Var_03    CM   N2   C   O     -6.94  30.0  3
 OUE  Var_04    OE2  CD   CG  CB    -0.46  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
 OUE  chir_01  CA  CB  N  CM  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
 OUE  plan-1  C    0.020
 OUE  plan-1  O    0.020
 OUE  plan-1  N2   0.020
 OUE  plan-1  O1   0.020
 OUE  plan-1  H2   0.020
 OUE  plan-2  CG   0.020
 OUE  plan-2  CD   0.020
 OUE  plan-2  OE1  0.020
 OUE  plan-2  OE2  0.020
 OUE  plan-2  H4   0.020

