# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 26 18:41:14 2020
#   Inital geometry file: a 66 line input string
#   Ligand name: (2S,3E)-2-(3-hydroxy-2-oxopropyl)-3-iminobutanedioic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OCC(=O)C[C@H](C(O)=O)C(=N)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
 5UK  5UK  '(2S,3E)-2-(3-hydroxy-2-oxopropyl)-3-iminobutanedioic acid'  ligand  23  14  .  2021-08-04  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_5UK
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
 5UK  OAC  O  OH1   0  -0.586  -3.9228  -0.6073   0.0788
 5UK  CAJ  C  C     0   0.525  -2.8095  -0.1404  -0.4497
 5UK  OAE  O  O     0  -0.414  -2.7452   0.7668  -1.2371
 5UK  CAL  C  C     0   0.141  -1.5878  -0.9028   0.0193
 5UK  NAA  N  N     0  -0.515  -1.6289  -2.0484   0.5387
 5UK  CAN  C  CH1   0  -0.450  -0.2766  -0.2043  -0.2283
 5UK  CAK  C  C     0   0.589  -0.2497   1.0565   0.6109
 5UK  OAF  O  O     0  -0.429  -1.1344   1.3886   1.3589
 5UK  OAD  O  OH1   0  -0.582   0.8745   1.7324   0.4484
 5UK  CAI  C  CH2   0  -0.577   0.9358  -1.0783   0.0851
 5UK  CAM  C  C     0   0.387   2.2107  -0.5943  -0.5666
 5UK  CAH  C  CH2   0  -0.256   3.4409  -0.7606   0.2795
 5UK  OAB  O  OH1   0  -0.658   4.5828  -0.4548  -0.4581
 5UK  OAG  O  O     0  -0.393   2.2430  -0.1498  -1.6879
 5UK  H1   H  HOH1  0   0.497  -4.6935  -0.1294  -0.2643
 5UK  H2   H  H     0   0.366  -2.5784  -2.3987   0.6383
 5UK  H3   H  HCH1  0   0.330  -0.2305   0.0938  -1.2821
 5UK  H4   H  HOH1  0   0.490   0.8859   2.5162   1.0194
 5UK  H5   H  HCH2  0   0.279   1.0707  -1.2025   1.1614
 5UK  H6   H  HCH2  0   0.313   0.7602  -2.0847  -0.3059
 5UK  H7   H  HCH2  0   0.240   3.3039  -0.1092   1.1568
 5UK  H8   H  HCH2  0   0.241   3.4394  -1.7885   0.6724
 5UK  H9   H  HOH1  0   0.463   5.3453  -0.5653   0.1169

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
 5UK  OAF  CAK  double  1.205  0.020  1.205
 5UK  CAK  OAD  single  1.322  0.020  1.322
 5UK  CAK  CAN  single  1.515  0.020  1.515
 5UK  OAG  CAM  double  1.207  0.020  1.207
 5UK  CAI  CAM  single  1.511  0.020  1.511
 5UK  CAI  CAN  single  1.527  0.020  1.527
 5UK  CAM  CAH  single  1.502  0.020  1.502
 5UK  CAN  CAL  single  1.506  0.020  1.506
 5UK  OAE  CAJ  double  1.203  0.020  1.203
 5UK  CAJ  CAL  single  1.514  0.020  1.514
 5UK  CAJ  OAC  single  1.318  0.020  1.318
 5UK  OAB  CAH  single  1.393  0.020  1.393
 5UK  CAL  NAA  double  1.259  0.020  1.259
 5UK  OAC  H1   single  0.850  0.020  0.980
 5UK  NAA  H2   single  0.890  0.020  1.040
 5UK  CAN  H3   single  0.970  0.020  1.090
 5UK  OAD  H4   single  0.850  0.020  0.980
 5UK  CAI  H5   single  0.970  0.020  1.090
 5UK  CAI  H6   single  0.970  0.020  1.090
 5UK  CAH  H7   single  0.970  0.020  1.090
 5UK  CAH  H8   single  0.970  0.020  1.090
 5UK  OAB  H9   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
 5UK  H1   OAC  CAJ  110.79  3.000
 5UK  CAL  CAJ  OAE  122.63  3.000
 5UK  CAL  CAJ  OAC  112.27  3.000
 5UK  OAE  CAJ  OAC  125.09  3.000
 5UK  CAN  CAL  NAA  121.22  3.000
 5UK  NAA  CAL  CAJ  124.04  3.000
 5UK  CAN  CAL  CAJ  114.70  3.000
 5UK  H2   NAA  CAL  112.61  3.000
 5UK  H3   CAN  CAI  108.64  3.000
 5UK  H3   CAN  CAK  107.79  3.000
 5UK  CAI  CAN  CAK  110.40  3.000
 5UK  H3   CAN  CAL  108.71  3.000
 5UK  CAI  CAN  CAL  113.08  3.000
 5UK  CAK  CAN  CAL  108.08  3.000
 5UK  OAD  CAK  OAF  124.04  3.000
 5UK  OAD  CAK  CAN  111.88  3.000
 5UK  OAF  CAK  CAN  124.07  3.000
 5UK  H4   OAD  CAK  110.54  3.000
 5UK  H6   CAI  H5   105.52  3.000
 5UK  H6   CAI  CAM  106.02  3.000
 5UK  H5   CAI  CAM  110.94  3.000
 5UK  H6   CAI  CAN  109.01  3.000
 5UK  H5   CAI  CAN  111.44  3.000
 5UK  CAM  CAI  CAN  113.45  3.000
 5UK  OAG  CAM  CAH  122.83  3.000
 5UK  CAH  CAM  CAI  114.36  3.000
 5UK  OAG  CAM  CAI  122.77  3.000
 5UK  H8   CAH  H7   105.54  3.000
 5UK  H8   CAH  OAB  113.28  3.000
 5UK  H7   CAH  OAB  113.19  3.000
 5UK  H8   CAH  CAM  107.66  3.000
 5UK  H7   CAH  CAM  106.33  3.000
 5UK  OAB  CAH  CAM  110.41  3.000
 5UK  H9   OAB  CAH  107.95  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
 5UK  CONST_01  H1   OAC  CAJ  OAE     0.00   0.0  0
 5UK  CONST_02  H4   OAD  CAK  CAN   180.00   0.0  0
 5UK  Var_01    CAN  CAL  CAJ  OAC  -163.79  30.0  2
 5UK  Var_02    OAG  CAM  CAI  CAN   -39.45  30.0  3
 5UK  Var_03    OAB  CAH  CAM  CAI   172.25  30.0  3

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
 5UK  chir_01  CAN  CAK  CAI  CAL  negativ

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
 5UK  plan-1  CAI  0.020
 5UK  plan-1  CAM  0.020
 5UK  plan-1  CAH  0.020
 5UK  plan-1  OAG  0.020
 5UK  plan-2  OAC  0.020
 5UK  plan-2  CAJ  0.020
 5UK  plan-2  OAE  0.020
 5UK  plan-2  CAL  0.020
 5UK  plan-2  H1   0.020
 5UK  plan-3  CAN  0.020
 5UK  plan-3  CAK  0.020
 5UK  plan-3  OAF  0.020
 5UK  plan-3  OAD  0.020
 5UK  plan-3  H4   0.020
 5UK  plan-4  CAJ  0.020
 5UK  plan-4  CAL  0.020
 5UK  plan-4  NAA  0.020
 5UK  plan-4  CAN  0.020
 5UK  plan-4  H2   0.020

