# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar 23 16:45:27 2022
#   Inital geometry file: a 69 line input string
#   Ligand name: (2R,3S)-3-amino-2-hydroxy-4-[(3S)-2-oxopyrrolidin-3-yl]butanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[C@@H](C[C@@H]1CCNC1=O)[C@@H](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
 UZ4  UZ4  '(2R,3S)-3-amino-2-hydroxy-4-[(3S)-2-oxopyrrolidin-3-yl]butanoic acid'  L-peptide  27  14  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_UZ4
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
 UZ4  N19  N  NH2    0  -0.788   9.8799  12.2044  27.4452
 UZ4  C20  C  CH1    0  -0.113   8.8046  11.4943  28.1258
 UZ4  C21  C  CH2    0  -0.438   7.6647  11.2547  27.1413
 UZ4  C22  C  CH1    0  -0.394   7.1201  12.5378  26.5322
 UZ4  C23  C  CH2    0  -0.464   6.4576  13.4959  27.5231
 UZ4  C24  C  CH2    0  -0.260   5.3847  14.2074  26.6957
 UZ4  N25  N  NH1    0  -0.630   5.0799  13.2246  25.6786
 UZ4  C26  C  C      0   0.559   6.0287  12.2877  25.5045
 UZ4  O27  O  O      0  -0.491   6.0167  11.4075  24.6588
 UZ4  C28  C  CH1    0  -0.068   9.2946  10.1925  28.8031
 UZ4  O29  O  OH1    0  -0.696  10.4609  10.4614  29.5466
 UZ4  C31  C  C      0   0.393   8.2447   9.5812  29.7642
 UZ4  O32  O  O      0  -0.579   7.2625   8.9959  29.2833
 UZ4  H1   H  HNH2   0   0.341  10.6586  12.3084  28.0841
 UZ4  H2   H  HNH2   0   0.328  10.2258  11.6293  26.6834
 UZ4  H4   H  HCH1   0   0.212   8.4462  12.1534  28.9283
 UZ4  H5   H  HCH2   0   0.242   6.8576  10.7232  27.6461
 UZ4  H6   H  HCH2   0   0.217   8.0194  10.5941  26.3422
 UZ4  H7   H  HCH1   0   0.272   7.9291  13.0578  26.0056
 UZ4  H8   H  HCH2   0   0.240   5.9863  12.9240  28.3266
 UZ4  H9   H  HCH2   0   0.250   7.1564  14.1946  27.9801
 UZ4  H10  H  HCH2   0   0.231   5.7638  15.1325  26.2510
 UZ4  H11  H  HCH2   0   0.245   4.4992  14.4572  27.2800
 UZ4  H12  H  HNH1   0   0.390   4.3121  13.3314  25.0338
 UZ4  H13  H  HCH1   0   0.183   9.5229   9.4638  28.0112
 UZ4  H14  H  HOH1   0   0.423  10.1308  10.3704  30.4623
 UZ4  OXT  O  OC    -1  -0.607   8.5071   9.7510  30.9790

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
 UZ4  O27  C26  double  1.221  0.020  1.221
 UZ4  C26  N25  single  1.345  0.020  1.345
 UZ4  C26  C22  single  1.520  0.020  1.520
 UZ4  N25  C24  single  1.447  0.020  1.447
 UZ4  C22  C21  single  1.521  0.020  1.521
 UZ4  C22  C23  single  1.529  0.020  1.529
 UZ4  C24  C23  single  1.530  0.020  1.530
 UZ4  C21  C20  single  1.525  0.020  1.525
 UZ4  N19  C20  single  1.457  0.020  1.457
 UZ4  C20  C28  single  1.547  0.020  1.547
 UZ4  C28  O29  single  1.409  0.020  1.409
 UZ4  C28  C31  single  1.549  0.020  1.549
 UZ4  O32  C31  deloc   1.240  0.020  1.240
 UZ4  N19  H1   single  0.890  0.020  1.040
 UZ4  N19  H2   single  0.890  0.020  1.040
 UZ4  C20  H4   single  0.970  0.020  1.090
 UZ4  C21  H5   single  0.970  0.020  1.090
 UZ4  C21  H6   single  0.970  0.020  1.090
 UZ4  C22  H7   single  0.970  0.020  1.090
 UZ4  C23  H8   single  0.970  0.020  1.090
 UZ4  C23  H9   single  0.970  0.020  1.090
 UZ4  C24  H10  single  0.970  0.020  1.090
 UZ4  C24  H11  single  0.970  0.020  1.090
 UZ4  N25  H12  single  0.860  0.020  1.020
 UZ4  C28  H13  single  0.970  0.020  1.090
 UZ4  O29  H14  single  0.850  0.020  0.980
 UZ4  C31  OXT  deloc   1.254  0.020  1.254

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
 UZ4  H2   N19  H1   105.63  3.000
 UZ4  H2   N19  C20  109.02  3.000
 UZ4  H1   N19  C20  108.84  3.000
 UZ4  H4   C20  C28  106.76  3.000
 UZ4  H4   C20  C21  108.78  3.000
 UZ4  C28  C20  C21  112.77  3.000
 UZ4  H4   C20  N19  106.83  3.000
 UZ4  C28  C20  N19  112.38  3.000
 UZ4  C21  C20  N19  109.06  3.000
 UZ4  H6   C21  H5   106.47  3.000
 UZ4  H6   C21  C22  109.41  3.000
 UZ4  H5   C21  C22  109.36  3.000
 UZ4  H6   C21  C20  108.88  3.000
 UZ4  H5   C21  C20  109.33  3.000
 UZ4  C22  C21  C20  113.17  3.000
 UZ4  H7   C22  C26  106.44  3.000
 UZ4  H7   C22  C23  109.49  3.000
 UZ4  C26  C22  C23  103.30  3.000
 UZ4  H7   C22  C21  109.16  3.000
 UZ4  C23  C22  C21  115.09  3.000
 UZ4  C26  C22  C21  112.90  3.000
 UZ4  H9   C23  H8   107.70  3.000
 UZ4  H9   C23  C24  112.24  3.000
 UZ4  H8   C23  C24  109.78  3.000
 UZ4  H9   C23  C22  113.33  3.000
 UZ4  H8   C23  C22  109.59  3.000
 UZ4  C24  C23  C22  104.16  3.000
 UZ4  H11  C24  H10  107.79  3.000
 UZ4  H11  C24  N25  111.18  3.000
 UZ4  H10  C24  N25  111.20  3.000
 UZ4  H11  C24  C23  112.72  3.000
 UZ4  H10  C24  C23  111.71  3.000
 UZ4  N25  C24  C23  102.24  3.000
 UZ4  H12  N25  C26  121.89  3.000
 UZ4  H12  N25  C24  122.55  3.000
 UZ4  C26  N25  C24  114.56  3.000
 UZ4  O27  C26  N25  125.82  3.000
 UZ4  N25  C26  C22  107.73  3.000
 UZ4  O27  C26  C22  126.45  3.000
 UZ4  H13  C28  C31  109.02  3.000
 UZ4  H13  C28  O29  109.54  3.000
 UZ4  C31  C28  O29  108.00  3.000
 UZ4  H13  C28  C20  107.93  3.000
 UZ4  C31  C28  C20  112.89  3.000
 UZ4  O29  C28  C20  109.43  3.000
 UZ4  H14  O29  C28  101.36  3.000
 UZ4  OXT  C31  O32  127.23  3.000
 UZ4  OXT  C31  C28  113.93  3.000
 UZ4  O32  C31  C28  118.84  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
 UZ4  CONST_01  C24  N25  C26  C22    0.00   0.0  0
 UZ4  CONST_02  O27  C26  N25  C24  180.00   0.0  0
 UZ4  CONST_03  H12  N25  C26  C22  180.00   0.0  0
 UZ4  Var_01    N25  C24  C23  C22   27.35  30.0  1
 UZ4  Var_02    C26  N25  C24  C23  -19.73  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
 UZ4  chir_01  C20  C21  N19  C28  positiv
 UZ4  chir_02  C22  C26  C21  C23  positiv
 UZ4  chir_03  C28  O29  C20  C31  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
 UZ4  plan-1  C22  0.020
 UZ4  plan-1  C24  0.020
 UZ4  plan-1  N25  0.020
 UZ4  plan-1  C26  0.020
 UZ4  plan-1  O27  0.020
 UZ4  plan-1  H12  0.020
 UZ4  plan-2  C28  0.020
 UZ4  plan-2  C31  0.020
 UZ4  plan-2  O32  0.020
 UZ4  plan-2  OXT  0.020

