# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 29 16:26:09 2020
#   Inital geometry file: a 75 line input string
#   Ligand name: 3-(1~{H}-imidazol-4-yl)-2-[(1-oxidanyl-1-oxidanylidene-propan-2-yl)amino]propanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@@H](N[C@@H](Cc1c[nH]cn1)C(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
 AOZ  AOZ  '3-(1~{H}-imidazol-4-yl)-2-[(1-oxidanyl-1-oxidanylidene-propan-2-yl)amino]propanoic acid'  ligand  29  16  .  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_AOZ
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
 AOZ  O    O  O     0  -0.440   2.7199  -1.3778   1.5528
 AOZ  C    C  C     0   0.535   2.6151  -1.4283   0.3526
 AOZ  CA   C  CH1   0  -0.193   1.5567  -0.7065  -0.4549
 AOZ  CB   C  CH3   0  -0.638   0.7762  -1.6936  -1.3263
 AOZ  N    N  NH1   0  -0.589   0.6557  -0.0116   0.4402
 AOZ  CAI  C  CH1   0  -0.214  -0.0143   1.1192  -0.1401
 AOZ  CAE  C  C     0   0.537   0.8344   2.3839  -0.1090
 AOZ  OAB  O  OH1   0  -0.592   0.3031   3.3595  -0.8353
 AOZ  OAF  O  O     0  -0.436   1.8627   2.5025   0.5093
 AOZ  CAK  C  CH2   0  -0.521  -1.3697   1.3576   0.5524
 AOZ  CAL  C  CR5   0   0.182  -2.2903   0.2129   0.3121
 AOZ  NAN  N  N     0  -0.465  -2.7625  -0.0719  -0.9405
 AOZ  CAP  C  CR15  0  -0.134  -2.7653  -0.7054   1.2040
 AOZ  CAQ  C  CR15  0   0.085  -3.5067  -1.1406  -0.8065
 AOZ  NAQ  N  NR15  0  -0.565  -3.5408  -1.5588   0.4720
 AOZ  OXT  O  OH1   0  -0.589   3.4345  -2.1253  -0.4212
 AOZ  H1   H  HCH1  0   0.257   2.1075  -0.0193  -1.1191
 AOZ  H2   H  HCH3  0   0.243  -0.0490  -1.1803  -1.8200
 AOZ  H3   H  HCH3  0   0.233   1.4017  -2.1383  -2.0979
 AOZ  H4   H  HCH3  0   0.231   0.3454  -2.4872  -0.7156
 AOZ  H5   H  HNH1  0   0.351   1.1240   0.2564   1.2959
 AOZ  H7   H  HCH1  0   0.280  -0.2295   0.9063  -1.1919
 AOZ  H8   H  HOH1  0   0.483   0.8477   4.1589  -0.7722
 AOZ  H9   H  HCH2  0   0.252  -1.2106   1.4949   1.6246
 AOZ  H10  H  HCH2  0   0.254  -1.8212   2.2791   0.1779
 AOZ  H12  H  HCR5  0   0.278  -2.6149  -0.8234   2.2637
 AOZ  H13  H  HCR5  0   0.273  -4.0441  -1.6440  -1.5954
 AOZ  H14  H  HNR5  0   0.417  -4.0473  -2.3551   0.8238
 AOZ  H15  H  HOH1  0   0.484   4.1032  -2.5727   0.1191

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
 AOZ  OAF  CAE  double    1.206  0.020  1.206
 AOZ  CAQ  NAN  aromatic  1.309  0.020  1.309
 AOZ  CAQ  NAQ  aromatic  1.346  0.020  1.346
 AOZ  NAN  CAL  aromatic  1.369  0.020  1.369
 AOZ  NAQ  CAP  aromatic  1.366  0.020  1.366
 AOZ  CAL  CAK  single    1.488  0.020  1.488
 AOZ  CAL  CAP  aromatic  1.365  0.020  1.365
 AOZ  CAE  OAB  single    1.327  0.020  1.327
 AOZ  CAE  CAI  single    1.523  0.020  1.523
 AOZ  CAK  CAI  single    1.541  0.020  1.541
 AOZ  CAI  N    single    1.437  0.020  1.437
 AOZ  N    CA   single    1.448  0.020  1.448
 AOZ  CA   C    single    1.514  0.020  1.514
 AOZ  CA   CB   single    1.531  0.020  1.531
 AOZ  O    C    double    1.206  0.020  1.206
 AOZ  C    OXT  single    1.325  0.020  1.325
 AOZ  CA   H1   single    0.970  0.020  1.090
 AOZ  CB   H2   single    0.970  0.020  1.090
 AOZ  CB   H3   single    0.970  0.020  1.090
 AOZ  CB   H4   single    0.970  0.020  1.090
 AOZ  N    H5   single    0.890  0.020  1.040
 AOZ  CAI  H7   single    0.970  0.020  1.090
 AOZ  OAB  H8   single    0.850  0.020  0.980
 AOZ  CAK  H9   single    0.970  0.020  1.090
 AOZ  CAK  H10  single    0.970  0.020  1.090
 AOZ  CAP  H12  single    0.930  0.020  1.080
 AOZ  CAQ  H13  single    0.930  0.020  1.080
 AOZ  NAQ  H14  single    0.860  0.020  1.020
 AOZ  OXT  H15  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
 AOZ  OXT  C    CA   111.81  3.000
 AOZ  OXT  C    O    123.33  3.000
 AOZ  CA   C    O    124.85  3.000
 AOZ  H1   CA   N    112.58  3.000
 AOZ  H1   CA   CB   108.27  3.000
 AOZ  N    CA   CB   110.13  3.000
 AOZ  H1   CA   C    105.61  3.000
 AOZ  CB   CA   C    110.65  3.000
 AOZ  N    CA   C    109.52  3.000
 AOZ  H4   CB   H3   109.07  3.000
 AOZ  H4   CB   H2   107.30  3.000
 AOZ  H3   CB   H2   107.84  3.000
 AOZ  H4   CB   CA   110.62  3.000
 AOZ  H3   CB   CA   111.97  3.000
 AOZ  H2   CB   CA   109.89  3.000
 AOZ  H5   N    CAI  110.43  3.000
 AOZ  H5   N    CA   111.23  3.000
 AOZ  CAI  N    CA   114.73  3.000
 AOZ  H7   CAI  CAK  106.80  3.000
 AOZ  H7   CAI  CAE  106.89  3.000
 AOZ  CAK  CAI  CAE  110.64  3.000
 AOZ  H7   CAI  N    109.07  3.000
 AOZ  CAK  CAI  N    110.52  3.000
 AOZ  CAE  CAI  N    112.67  3.000
 AOZ  OAF  CAE  OAB  123.35  3.000
 AOZ  OAB  CAE  CAI  112.09  3.000
 AOZ  OAF  CAE  CAI  124.56  3.000
 AOZ  H8   OAB  CAE  110.23  3.000
 AOZ  H10  CAK  H9   106.89  3.000
 AOZ  H10  CAK  CAL  109.74  3.000
 AOZ  H9   CAK  CAL  110.19  3.000
 AOZ  H10  CAK  CAI  109.89  3.000
 AOZ  H9   CAK  CAI  109.42  3.000
 AOZ  CAL  CAK  CAI  110.64  3.000
 AOZ  CAP  CAL  NAN  109.74  3.000
 AOZ  CAP  CAL  CAK  128.82  3.000
 AOZ  NAN  CAL  CAK  121.42  3.000
 AOZ  CAQ  NAN  CAL  105.81  3.000
 AOZ  H12  CAP  NAQ  122.57  3.000
 AOZ  H12  CAP  CAL  131.90  3.000
 AOZ  NAQ  CAP  CAL  105.53  3.000
 AOZ  H13  CAQ  NAQ  122.47  3.000
 AOZ  H13  CAQ  NAN  126.09  3.000
 AOZ  NAQ  CAQ  NAN  111.43  3.000
 AOZ  H14  NAQ  CAQ  126.19  3.000
 AOZ  H14  NAQ  CAP  126.32  3.000
 AOZ  CAQ  NAQ  CAP  107.49  3.000
 AOZ  H15  OXT  C    110.12  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
 AOZ  CONST_01  NAQ  CAQ  NAN  CAL    0.00   0.0  0
 AOZ  CONST_02  CAQ  NAQ  CAP  CAL    0.00   0.0  0
 AOZ  CONST_03  CAP  NAQ  CAQ  NAN    0.00   0.0  0
 AOZ  CONST_04  NAQ  CAP  CAL  NAN    0.00   0.0  0
 AOZ  CONST_05  CAQ  NAN  CAL  CAP    0.00   0.0  0
 AOZ  CONST_06  CAQ  NAN  CAL  CAK  180.00   0.0  0
 AOZ  CONST_07  NAQ  CAP  CAL  CAK  180.00   0.0  0
 AOZ  CONST_08  H13  CAQ  NAN  CAL  180.00   0.0  0
 AOZ  CONST_09  H14  NAQ  CAP  CAL  180.00   0.0  0
 AOZ  CONST_10  H12  CAP  CAL  NAN  180.00   0.0  0
 AOZ  CONST_11  H15  OXT  C    O      0.00   0.0  0
 AOZ  CONST_12  H8   OAB  CAE  CAI  180.00   0.0  0
 AOZ  Var_01    NAN  CAL  CAK  CAI  -66.09  30.0  1

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
 AOZ  chir_01  CA   N  C    CB   negativ
 AOZ  chir_02  CAI  N  CAE  CAK  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
 AOZ  plan-1  CAK  0.020
 AOZ  plan-1  CAL  0.020
 AOZ  plan-1  NAN  0.020
 AOZ  plan-1  CAP  0.020
 AOZ  plan-1  CAQ  0.020
 AOZ  plan-1  NAQ  0.020
 AOZ  plan-1  H12  0.020
 AOZ  plan-1  H13  0.020
 AOZ  plan-1  H14  0.020
 AOZ  plan-2  O    0.020
 AOZ  plan-2  C    0.020
 AOZ  plan-2  CA   0.020
 AOZ  plan-2  OXT  0.020
 AOZ  plan-2  H15  0.020
 AOZ  plan-3  CAI  0.020
 AOZ  plan-3  CAE  0.020
 AOZ  plan-3  OAB  0.020
 AOZ  plan-3  OAF  0.020
 AOZ  plan-3  H8   0.020

