# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  8 01:45:54 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  21  14  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

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  OC    -1  -0.607  -3.9171  -0.4287   0.1081
 5UK  CAJ  C  C      0   0.376  -2.8437  -0.1607  -0.4655
 5UK  OAE  O  O      0  -0.587  -2.6884   0.4996  -1.5070
 5UK  CAL  C  C      0   0.093  -1.5776  -0.7673   0.1684
 5UK  NAA  N  N      0  -0.591  -1.6400  -1.7464   0.9713
 5UK  CAN  C  CH1    0  -0.442  -0.2528  -0.1650  -0.1929
 5UK  CAK  C  C      0   0.455  -0.0062   1.0804   0.6939
 5UK  OAF  O  O      0  -0.596  -1.0100   1.6827   1.1150
 5UK  OAD  O  OC    -1  -0.586   1.1875   1.3749   0.9058
 5UK  CAI  C  CH2    0  -0.539   0.9124  -1.1368  -0.0872
 5UK  CAM  C  C      0   0.397   2.1988  -0.5470  -0.6052
 5UK  CAH  C  CH2    0  -0.259   3.4023  -0.7870   0.2668
 5UK  OAB  O  OH1    0  -0.665   4.5459  -0.2298  -0.3127
 5UK  OAG  O  O      0  -0.430   2.2877  -0.0138  -1.6887
 5UK  H2   H  H      0   0.315  -2.6232  -1.9773   1.1159
 5UK  H3   H  HCH1   0   0.257  -0.3194   0.1938  -1.2240
 5UK  H5   H  HCH2   0   0.238   1.0384  -1.4871   0.9389
 5UK  H6   H  HCH2   0   0.259   0.7093  -2.0295  -0.6897
 5UK  H7   H  HCH2   0   0.232   3.1758  -0.3748   1.2575
 5UK  H8   H  HCH2   0   0.221   3.4840  -1.8775   0.4014
 5UK  H9   H  HOH1   0   0.458   5.2849  -0.3937   0.2795

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  deloc   1.244  0.020  1.244
 5UK  CAK  OAD  deloc   1.248  0.020  1.248
 5UK  CAK  CAN  single  1.549  0.020  1.549
 5UK  OAG  CAM  double  1.211  0.020  1.211
 5UK  CAI  CAM  single  1.507  0.020  1.507
 5UK  CAI  CAN  single  1.521  0.020  1.521
 5UK  CAM  CAH  single  1.506  0.020  1.506
 5UK  CAN  CAL  single  1.500  0.020  1.500
 5UK  OAE  CAJ  deloc   1.243  0.020  1.243
 5UK  CAJ  CAL  single  1.540  0.020  1.540
 5UK  CAJ  OAC  deloc   1.246  0.020  1.246
 5UK  OAB  CAH  single  1.398  0.020  1.398
 5UK  CAL  NAA  double  1.268  0.020  1.268
 5UK  NAA  H2   single  0.890  0.020  1.040
 5UK  CAN  H3   single  0.970  0.020  1.090
 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  CAL  CAJ  OAE  116.84  3.000
 5UK  CAL  CAJ  OAC  115.71  3.000
 5UK  OAE  CAJ  OAC  127.41  3.000
 5UK  CAN  CAL  NAA  120.42  3.000
 5UK  NAA  CAL  CAJ  121.62  3.000
 5UK  CAN  CAL  CAJ  117.96  3.000
 5UK  H2   NAA  CAL  108.18  3.000
 5UK  H3   CAN  CAI  108.77  3.000
 5UK  H3   CAN  CAK  106.60  3.000
 5UK  CAI  CAN  CAK  110.61  3.000
 5UK  H3   CAN  CAL  107.76  3.000
 5UK  CAI  CAN  CAL  113.79  3.000
 5UK  CAK  CAN  CAL  109.01  3.000
 5UK  OAD  CAK  OAF  126.88  3.000
 5UK  OAD  CAK  CAN  116.07  3.000
 5UK  OAF  CAK  CAN  117.05  3.000
 5UK  H6   CAI  H5   106.07  3.000
 5UK  H6   CAI  CAM  106.74  3.000
 5UK  H5   CAI  CAM  110.50  3.000
 5UK  H6   CAI  CAN  109.89  3.000
 5UK  H5   CAI  CAN  111.02  3.000
 5UK  CAM  CAI  CAN  112.33  3.000
 5UK  OAG  CAM  CAH  121.99  3.000
 5UK  CAH  CAM  CAI  114.89  3.000
 5UK  OAG  CAM  CAI  122.86  3.000
 5UK  H8   CAH  H7   106.08  3.000
 5UK  H8   CAH  OAB  112.62  3.000
 5UK  H7   CAH  OAB  113.18  3.000
 5UK  H8   CAH  CAM  106.73  3.000
 5UK  H7   CAH  CAM  107.35  3.000
 5UK  OAB  CAH  CAM  110.51  3.000
 5UK  H9   OAB  CAH  107.80  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  Var_01  CAN  CAL  CAJ  OAC  -161.54  30.0  2
 5UK  Var_02  OAG  CAM  CAI  CAN   -50.57  30.0  3
 5UK  Var_03  OAB  CAH  CAM  CAI   178.64  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-3  CAN  0.020
 5UK  plan-3  CAK  0.020
 5UK  plan-3  OAF  0.020
 5UK  plan-3  OAD  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

