# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 15 04:55:45 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  27  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 GRAND
;

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  -0.608   2.8150  -1.1584   1.5009
 AOZ  C    C  C      0   0.400   2.5176  -1.5312   0.3480
 AOZ  CA   C  CH1    0  -0.205   1.4300  -0.7336  -0.4107
 AOZ  CB   C  CH3    0  -0.637   0.4592  -1.6640  -1.1285
 AOZ  N    N  NH1    0  -0.595   0.7228   0.1618   0.4821
 AOZ  CAI  C  CH1    0  -0.194   0.0348   1.2623  -0.1572
 AOZ  CAE  C  C      0   0.397   0.7876   2.6131  -0.0570
 AOZ  OAB  O  OC    -1  -0.622   0.3374   3.5458  -0.7546
 AOZ  OAF  O  O      0  -0.602   1.7592   2.6776   0.7235
 AOZ  CAK  C  CH2    0  -0.507  -1.3815   1.4335   0.4319
 AOZ  CAL  C  CR5    0   0.166  -2.2363   0.2374   0.2052
 AOZ  NAN  N  N      0  -0.469  -2.9303   0.0535  -0.9624
 AOZ  CAP  C  CR15   0  -0.120  -2.4131  -0.8489   1.0155
 AOZ  CAQ  C  CR15   0   0.071  -3.5111  -1.1157  -0.8562
 AOZ  NAQ  N  NR15   0  -0.565  -3.2306  -1.6977   0.3245
 AOZ  OXT  O  OC    -1  -0.622   3.0438  -2.4768  -0.2747
 AOZ  H1   H  HCH1   0   0.174   1.9802  -0.1736  -1.1945
 AOZ  H2   H  HCH3   0   0.211  -0.2755  -1.0992  -1.7053
 AOZ  H3   H  HCH3   0   0.207   0.9848  -2.3265  -1.8145
 AOZ  H4   H  HCH3   0   0.207  -0.0981  -2.2689  -0.4113
 AOZ  H5   H  HNH1   0   0.323   1.4019   0.5588   1.1199
 AOZ  H7   H  HCH1   0   0.206  -0.0948   1.0465  -1.2241
 AOZ  H9   H  HCH2   0   0.217  -1.2930   1.6319   1.5039
 AOZ  H10  H  HCH2   0   0.220  -1.8555   2.3093  -0.0162
 AOZ  H12  H  HCR5   0   0.267  -2.0276  -1.0859   1.9920
 AOZ  H13  H  HCR5   0   0.268  -4.1485  -1.5794  -1.5937
 AOZ  H14  H  HNR5   0   0.412  -3.5603  -2.5962   0.6367

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  deloc     1.248  0.020  1.248
 AOZ  CAQ  NAN  aromatic  1.310  0.020  1.310
 AOZ  CAQ  NAQ  aromatic  1.346  0.020  1.346
 AOZ  NAN  CAL  aromatic  1.371  0.020  1.371
 AOZ  NAQ  CAP  aromatic  1.366  0.020  1.366
 AOZ  CAL  CAK  single    1.488  0.020  1.488
 AOZ  CAL  CAP  aromatic  1.367  0.020  1.367
 AOZ  CAE  OAB  deloc     1.249  0.020  1.249
 AOZ  CAE  CAI  single    1.550  0.020  1.550
 AOZ  CAK  CAI  single    1.543  0.020  1.543
 AOZ  CAI  N    single    1.447  0.020  1.447
 AOZ  N    CA   single    1.449  0.020  1.449
 AOZ  CA   C    single    1.547  0.020  1.547
 AOZ  CA   CB   single    1.524  0.020  1.524
 AOZ  O    C    deloc     1.248  0.020  1.248
 AOZ  C    OXT  deloc     1.249  0.020  1.249
 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  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

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   116.23  3.000
 AOZ  OXT  C    O    125.93  3.000
 AOZ  CA   C    O    117.81  3.000
 AOZ  H1   CA   N    111.44  3.000
 AOZ  H1   CA   CB   106.93  3.000
 AOZ  N    CA   CB   110.89  3.000
 AOZ  H1   CA   C    104.96  3.000
 AOZ  CB   CA   C    111.34  3.000
 AOZ  N    CA   C    111.07  3.000
 AOZ  H4   CB   H3   108.87  3.000
 AOZ  H4   CB   H2   106.88  3.000
 AOZ  H3   CB   H2   107.87  3.000
 AOZ  H4   CB   CA   110.74  3.000
 AOZ  H3   CB   CA   111.14  3.000
 AOZ  H2   CB   CA   111.20  3.000
 AOZ  H5   N    CAI  107.40  3.000
 AOZ  H5   N    CA   107.64  3.000
 AOZ  CAI  N    CA   115.46  3.000
 AOZ  H7   CAI  CAK  106.55  3.000
 AOZ  H7   CAI  CAE  106.98  3.000
 AOZ  CAK  CAI  CAE  108.93  3.000
 AOZ  H7   CAI  N    109.67  3.000
 AOZ  CAK  CAI  N    110.61  3.000
 AOZ  CAE  CAI  N    113.79  3.000
 AOZ  OAF  CAE  OAB  126.27  3.000
 AOZ  OAB  CAE  CAI  116.09  3.000
 AOZ  OAF  CAE  CAI  117.63  3.000
 AOZ  H10  CAK  H9   106.96  3.000
 AOZ  H10  CAK  CAL  109.45  3.000
 AOZ  H9   CAK  CAL  109.98  3.000
 AOZ  H10  CAK  CAI  109.30  3.000
 AOZ  H9   CAK  CAI  108.66  3.000
 AOZ  CAL  CAK  CAI  112.34  3.000
 AOZ  CAP  CAL  NAN  109.45  3.000
 AOZ  CAP  CAL  CAK  128.54  3.000
 AOZ  NAN  CAL  CAK  121.91  3.000
 AOZ  CAQ  NAN  CAL  105.97  3.000
 AOZ  H12  CAP  NAQ  122.44  3.000
 AOZ  H12  CAP  CAL  131.81  3.000
 AOZ  NAQ  CAP  CAL  105.75  3.000
 AOZ  H13  CAQ  NAQ  122.46  3.000
 AOZ  H13  CAQ  NAN  126.15  3.000
 AOZ  NAQ  CAQ  NAN  111.39  3.000
 AOZ  H14  NAQ  CAQ  126.14  3.000
 AOZ  H14  NAQ  CAP  126.42  3.000
 AOZ  CAQ  NAQ  CAP  107.44  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  Var_01    NAN  CAL  CAK  CAI  -84.42  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
 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-3  CAI  0.020
 AOZ  plan-3  CAE  0.020
 AOZ  plan-3  OAB  0.020
 AOZ  plan-3  OAF  0.020

