# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May 25 00:06:33 2020
#   Inital geometry file: a 58 line input string
#   Ligand name: 3-(3,5-dioxo-1,2,4-oxadiazolidin-2-yl)-L-alanine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[C@@H](CN1OC(=O)NC1=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
 QUS  QUS  3-(3,5-dioxo-1,2,4-oxadiazolidin-2-yl)-L-alanine  ligand  20  13  .  2023-02-16  2023-02-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_QUS
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
 QUS  C01   C  C     0   0.555   2.8786  -0.2730   0.2228
 QUS  C02   C  CH1   0  -0.237   1.3867  -0.1797   0.4966
 QUS  C03   C  CH2   0  -0.324   0.6459  -0.4029  -0.8452
 QUS  C04   C  CR5   0   0.690  -1.4523   0.9614  -0.7601
 QUS  C05   C  CR5   0   0.719  -2.5497  -0.5072   0.5677
 QUS  NP3   N  NH2   0  -0.784   1.0895   1.0478   1.1787
 QUS  N14   N  NR5   0  -0.209  -0.7782  -0.2317  -0.7417
 QUS  N15   N  NR15  0  -0.720  -2.5733   0.7303   0.0056
 QUS  O16   O  O     0  -0.425   3.6577   0.6317   0.3607
 QUS  O17   O  OH1   0  -0.593   3.2162  -1.4812  -0.2101
 QUS  O19   O  OC    0  -0.432  -3.3308  -1.0502   1.2901
 QUS  O20   O  O     0  -0.351  -1.4075  -1.0984   0.1474
 QUS  H02   H  HCH1  0   0.301   1.1362  -1.0068   1.1678
 QUS  H031  H  HCH2  0   0.295   0.9698   0.3239  -1.5918
 QUS  H032  H  HCH2  0   0.296   0.8443  -1.3935  -1.2526
 QUS  HP31  H  HNH2  0   0.357   1.1202   1.8541   0.5699
 QUS  HP32  H  HNH2  0   0.366   0.1902   1.0199   1.6353
 QUS  H15   H  HNR5  0   0.456  -3.3135   1.4029   0.1495
 QUS  H17   H  HOH1  0   0.486   4.1637  -1.5128  -0.4121
 QUS  O18   O  OC    0  -0.447  -1.1421   1.9641  -1.3518

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
 QUS  C01  C02   single    1.520  0.020  1.520
 QUS  C01  O16   double    1.202  0.020  1.202
 QUS  C01  O17   single    1.327  0.020  1.327
 QUS  C02  C03   single    1.549  0.020  1.549
 QUS  C02  NP3   single    1.435  0.020  1.435
 QUS  C02  H02   single    0.970  0.020  1.090
 QUS  C03  N14   single    1.438  0.020  1.438
 QUS  C03  H031  single    0.970  0.020  1.090
 QUS  C03  H032  single    0.970  0.020  1.090
 QUS  C04  N14   aromatic  1.371  0.020  1.371
 QUS  C04  N15   aromatic  1.377  0.020  1.377
 QUS  C04  O18   double    1.205  0.020  1.205
 QUS  C05  N15   aromatic  1.359  0.020  1.359
 QUS  C05  O19   double    1.194  0.020  1.194
 QUS  C05  O20   aromatic  1.353  0.020  1.353
 QUS  NP3  HP31  single    0.890  0.020  1.040
 QUS  NP3  HP32  single    0.890  0.020  1.040
 QUS  N14  O20   aromatic  1.392  0.020  1.392
 QUS  N15  H15   single    0.860  0.020  1.020
 QUS  O17  H17   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
 QUS  O17   C01  O16   123.91  3.000
 QUS  O17   C01  C02   111.38  3.000
 QUS  O16   C01  C02   124.71  3.000
 QUS  H02   C02  NP3   107.90  3.000
 QUS  H02   C02  C03   108.24  3.000
 QUS  NP3   C02  C03   115.84  3.000
 QUS  H02   C02  C01   106.79  3.000
 QUS  NP3   C02  C01   109.96  3.000
 QUS  C03   C02  C01   107.73  3.000
 QUS  H032  C03  H031  107.21  3.000
 QUS  H032  C03  N14   108.39  3.000
 QUS  H031  C03  N14   105.30  3.000
 QUS  H032  C03  C02   111.59  3.000
 QUS  H031  C03  C02   110.78  3.000
 QUS  N14   C03  C02   113.21  3.000
 QUS  O18   C04  N15   128.49  3.000
 QUS  O18   C04  N14   127.19  3.000
 QUS  N15   C04  N14   104.29  3.000
 QUS  O20   C05  O19   122.77  3.000
 QUS  O20   C05  N15   106.49  3.000
 QUS  O19   C05  N15   130.73  3.000
 QUS  HP32  NP3  HP31  108.76  3.000
 QUS  HP32  NP3  C02   112.08  3.000
 QUS  HP31  NP3  C02   112.93  3.000
 QUS  O20   N14  C04   109.16  3.000
 QUS  O20   N14  C03   114.80  3.000
 QUS  C04   N14  C03   126.14  3.000
 QUS  H15   N15  C05   124.04  3.000
 QUS  H15   N15  C04   124.32  3.000
 QUS  C05   N15  C04   111.63  3.000
 QUS  H17   O17  C01   110.27  3.000
 QUS  N14   O20  C05   107.94  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
 QUS  CONST_01  C05  O20  N14  C04    0.00   0.0  0
 QUS  CONST_02  O20  C05  N15  C04    0.00   0.0  0
 QUS  CONST_03  N14  C04  N15  C05    0.00   0.0  0
 QUS  CONST_04  N15  C05  O20  N14    0.00   0.0  0
 QUS  CONST_05  O20  N14  C04  N15    0.00   0.0  0
 QUS  CONST_08  O19  C05  N15  C04  180.00   0.0  0
 QUS  CONST_09  O18  C04  N15  C05  180.00   0.0  0
 QUS  CONST_10  O19  C05  O20  N14  180.00   0.0  0
 QUS  CONST_11  O20  N14  C04  O18  180.00   0.0  0
 QUS  CONST_12  H15  N15  C04  N14  180.00   0.0  0
 QUS  CONST_14  H17  O17  C01  C02  180.00   0.0  0
 QUS  Var_01    C04  N14  C03  C02   81.39  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
 QUS  chir_01  C02  C01  C03  NP3  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
 QUS  plan-1  C03  0.020
 QUS  plan-1  C04  0.020
 QUS  plan-1  C05  0.020
 QUS  plan-1  N14  0.020
 QUS  plan-1  N15  0.020
 QUS  plan-1  O19  0.020
 QUS  plan-1  O20  0.020
 QUS  plan-1  H15  0.020
 QUS  plan-1  O18  0.020
 QUS  plan-2  C01  0.020
 QUS  plan-2  C02  0.020
 QUS  plan-2  O16  0.020
 QUS  plan-2  O17  0.020
 QUS  plan-2  H17  0.020

