# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 27 12:10:27 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  22  12  .  2021-08-17  2021-08-17  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

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  -0.795   0.1428   1.6960  -0.6042
 OUE  CA   C  CH1    0  -0.133   0.0170   0.4967   0.2219
 OUE  C    C  C      0   0.493   3.7162  -0.2261   0.1135
 OUE  O    O  O      0  -0.653   3.7688  -1.4741   0.0472
 OUE  CB   C  CH2    0  -0.400  -1.2647  -0.3080  -0.0059
 OUE  CG   C  CH2    0  -0.593  -2.5360   0.4850   0.2482
 OUE  CD   C  C      0   0.414  -3.8571  -0.2897   0.0895
 OUE  OE1  O  OC    -1  -0.634  -4.9006   0.3680   0.2908
 OUE  OE2  O  O      0  -0.609  -3.7966  -1.4948  -0.2241
 OUE  CM   C  CH2    0  -0.205   1.2451  -0.3832   0.0059
 OUE  N2   N  NH1    0  -0.664   2.4516   0.3509   0.2862
 OUE  H1   H  HNH2   0   0.334  -0.0029   1.4497  -1.5779
 OUE  H    H  HNH2   0   0.350  -0.5905   2.3543  -0.3740
 OUE  HA   H  HCH1   0   0.210   0.0290   0.8346   1.2656
 OUE  HB3  H  HCH2   0   0.199  -1.2651  -0.6963  -1.0304
 OUE  HB2  H  HCH2   0   0.203  -1.2483  -1.1837   0.6495
 OUE  HG3  H  HCH2   0   0.218  -2.5089   0.9087   1.2599
 OUE  HG2  H  HCH2   0   0.213  -2.5816   1.3521  -0.4194
 OUE  HM2  H  HCH2   0   0.204   1.1737  -1.2519   0.6644
 OUE  HM3  H  HCH2   0   0.176   1.2158  -0.7764  -1.0237
 OUE  HN2  H  HNH1   0   0.340   2.3858   1.3230   0.0243
 OUE  O1   O  OC    -1  -0.667   4.6841   0.5679   0.0719

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   deloc   1.247  0.020  1.247
 OUE  OE1  CD   deloc   1.250  0.020  1.250
 OUE  CD   CG   single  1.540  0.020  1.540
 OUE  CB   CG   single  1.520  0.020  1.520
 OUE  CB   CA   single  1.530  0.020  1.530
 OUE  N    CA   single  1.462  0.020  1.462
 OUE  CA   CM   single  1.526  0.020  1.526
 OUE  CM   N2   single  1.440  0.020  1.440
 OUE  N2   C    single  1.401  0.020  1.401
 OUE  C    O    deloc   1.251  0.020  1.251
 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  CM   HM2  single  0.970  0.020  1.090
 OUE  CM   HM3  single  0.970  0.020  1.090
 OUE  N2   HN2  single  0.890  0.020  1.040
 OUE  C    O1   deloc   1.253  0.020  1.253

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   105.79  3.000
 OUE  H    N   CA   110.05  3.000
 OUE  H1   N   CA   109.31  3.000
 OUE  HA   CA  CM   107.67  3.000
 OUE  HA   CA  CB   108.22  3.000
 OUE  CM   CA  CB   110.47  3.000
 OUE  HA   CA  N    106.50  3.000
 OUE  CM   CA  N    108.89  3.000
 OUE  CB   CA  N    114.80  3.000
 OUE  O1   C   N2   116.15  3.000
 OUE  O1   C   O    126.74  3.000
 OUE  N2   C   O    117.09  3.000
 OUE  HB2  CB  HB3  106.05  3.000
 OUE  HB2  CB  CG   109.27  3.000
 OUE  HB3  CB  CG   109.93  3.000
 OUE  HB2  CB  CA   108.62  3.000
 OUE  HB3  CB  CA   109.02  3.000
 OUE  CG   CB  CA   113.66  3.000
 OUE  HG2  CG  HG3  104.91  3.000
 OUE  HG2  CG  CD   107.44  3.000
 OUE  HG3  CG  CD   108.10  3.000
 OUE  HG2  CG  CB   110.25  3.000
 OUE  HG3  CG  CB   109.57  3.000
 OUE  CD   CG  CB   115.98  3.000
 OUE  OE2  CD  OE1  126.14  3.000
 OUE  OE1  CD  CG   115.78  3.000
 OUE  OE2  CD  CG   118.08  3.000
 OUE  HM3  CM  HM2  106.12  3.000
 OUE  HM3  CM  N2   112.70  3.000
 OUE  HM2  CM  N2   110.04  3.000
 OUE  HM3  CM  CA   108.45  3.000
 OUE  HM2  CM  CA   108.70  3.000
 OUE  N2   CM  CA   110.66  3.000
 OUE  HN2  N2  CM   112.71  3.000
 OUE  HN2  N2  C    115.08  3.000
 OUE  CM   N2  C    121.50  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  Var_01  CD   CG  CB  CA  -177.64  30.0  3
 OUE  Var_02  C    N2  CM  CA  -177.64  30.0  3
 OUE  Var_03  CM   N2  C   O    -18.03  30.0  2
 OUE  Var_04  OE2  CD  CG  CB     0.36  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-2  CG   0.020
 OUE  plan-2  CD   0.020
 OUE  plan-2  OE1  0.020
 OUE  plan-2  OE2  0.020

