# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 23 07:47:38 2021
#   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  28  14  .  2022-03-29  2022-11-18
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

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  -0.784   9.8502  12.2797  27.4743
 UZ4  C20  C  CH1   0  -0.127   8.8248  11.5732  28.2114
 UZ4  C21  C  CH2   0  -0.460   7.6476  11.2493  27.2953
 UZ4  C22  C  CH1   0  -0.425   7.1075  12.4743  26.5779
 UZ4  C23  C  CH2   0  -0.466   6.5255  13.5676  27.4719
 UZ4  C24  C  CH2   0  -0.251   5.4797  14.2432  26.5830
 UZ4  N25  N  NH1   0  -0.675   5.0798  13.1609  25.7100
 UZ4  C26  C  C     0   0.506   5.9610  12.1478  25.6355
 UZ4  O27  O  O     0  -0.336   5.8592  11.1587  24.9292
 UZ4  C28  C  CH1   0  -0.077   9.3742  10.2966  28.8889
 UZ4  O29  O  OH1   0  -0.675  10.3993  10.6900  29.7611
 UZ4  C31  C  C     0   0.559   8.2824   9.5382  29.6221
 UZ4  O32  O  O     0  -0.492   7.7545   8.5394  29.2030
 UZ4  H1   H  HNH2  0   0.362  10.6523  12.4529  28.0662
 UZ4  H2   H  HNH2  0   0.347  10.1797  11.7121  26.7014
 UZ4  H4   H  HCH1  0   0.279   8.4759  12.2369  29.0109
 UZ4  H5   H  HCH2  0   0.261   6.8358  10.7967  27.8709
 UZ4  H6   H  HCH2  0   0.278   7.9508  10.5037  26.5531
 UZ4  H7   H  HCH1  0   0.298   7.9045  12.9095  25.9638
 UZ4  H8   H  HCH2  0   0.286   6.0346  13.1233  28.3416
 UZ4  H9   H  HCH2  0   0.232   7.2775  14.2666  27.8330
 UZ4  H10  H  HCH2  0   0.139   5.9093  15.0729  26.0144
 UZ4  H11  H  HCH2  0   0.261   4.6310  14.6292  27.1463
 UZ4  H12  H  HNH1  0   0.370   4.2900  13.2264  25.0900
 UZ4  H13  H  HCH1  0   0.304   9.7438   9.6270  28.1010
 UZ4  H14  H  HOH1  0   0.442  10.9363   9.9234  29.9758
 UZ4  OXT  O  OH1   0  -0.627   7.9505  10.1060  30.7763
 UZ4  H3   H  HOH1  0   0.470   7.2427   9.5851  31.1791

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  1.220  0.020  1.220
 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  1.519  0.020  1.519
 UZ4  C22  C23  single  1.527  0.020  1.527
 UZ4  C24  C23  single  1.530  0.020  1.530
 UZ4  C21  C20  single  1.526  0.020  1.526
 UZ4  N19  C20  single  1.447  0.020  1.447
 UZ4  C20  C28  single  1.546  0.020  1.546
 UZ4  C28  O29  single  1.402  0.020  1.402
 UZ4  C28  C31  single  1.518  0.020  1.518
 UZ4  O32  C31  double  1.205  0.020  1.205
 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  single  1.328  0.020  1.328
 UZ4  OXT  H3   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
 UZ4  H2   N19  H1   106.50  3.000
 UZ4  H2   N19  C20  110.19  3.000
 UZ4  H1   N19  C20  110.33  3.000
 UZ4  H4   C20  C28  107.06  3.000
 UZ4  H4   C20  C21  108.71  3.000
 UZ4  C28  C20  C21  111.21  3.000
 UZ4  H4   C20  N19  107.55  3.000
 UZ4  C28  C20  N19  112.00  3.000
 UZ4  C21  C20  N19  110.15  3.000
 UZ4  H6   C21  H5   106.30  3.000
 UZ4  H6   C21  C22  109.12  3.000
 UZ4  H5   C21  C22  108.58  3.000
 UZ4  H6   C21  C20  109.74  3.000
 UZ4  H5   C21  C20  110.15  3.000
 UZ4  C22  C21  C20  112.74  3.000
 UZ4  H7   C22  C26  106.64  3.000
 UZ4  H7   C22  C23  108.71  3.000
 UZ4  C26  C22  C23  103.26  3.000
 UZ4  H7   C22  C21  109.04  3.000
 UZ4  C23  C22  C21  115.87  3.000
 UZ4  C26  C22  C21  112.82  3.000
 UZ4  H9   C23  H8   107.90  3.000
 UZ4  H9   C23  C24  112.43  3.000
 UZ4  H8   C23  C24  109.56  3.000
 UZ4  H9   C23  C22  113.00  3.000
 UZ4  H8   C23  C22  110.24  3.000
 UZ4  C24  C23  C22  103.68  3.000
 UZ4  H11  C24  H10  107.82  3.000
 UZ4  H11  C24  N25  111.21  3.000
 UZ4  H10  C24  N25  111.25  3.000
 UZ4  H11  C24  C23  112.87  3.000
 UZ4  H10  C24  C23  111.62  3.000
 UZ4  N25  C24  C23  102.08  3.000
 UZ4  H12  N25  C26  121.95  3.000
 UZ4  H12  N25  C24  122.69  3.000
 UZ4  C26  N25  C24  114.58  3.000
 UZ4  O27  C26  N25  126.04  3.000
 UZ4  N25  C26  C22  107.34  3.000
 UZ4  O27  C26  C22  126.61  3.000
 UZ4  H13  C28  C31  106.50  3.000
 UZ4  H13  C28  O29  111.79  3.000
 UZ4  C31  C28  O29  111.44  3.000
 UZ4  H13  C28  C20  107.98  3.000
 UZ4  C31  C28  C20  111.63  3.000
 UZ4  O29  C28  C20  107.50  3.000
 UZ4  H14  O29  C28  108.90  3.000
 UZ4  OXT  C31  O32  123.16  3.000
 UZ4  OXT  C31  C28  112.69  3.000
 UZ4  O32  C31  C28  124.14  3.000
 UZ4  H3   OXT  C31  108.34  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  CONST_04  H3   OXT  C31  C28  180.00   0.0  0
 UZ4  Var_01    N25  C24  C23  C22   28.79  30.0  1
 UZ4  Var_02    C26  N25  C24  C23  -20.04  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
 UZ4  plan-2  H3   0.020

