# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  8 08:03:35 2020
#   Inital geometry file: a 68 line input string
#   Ligand name: 2-hydroxy-N-[(1S)-1-hydroxy-3-oxopropyl]-L-aspartic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O[C@@H](CC=O)N[C@@](O)(CC(O)=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
 5XR  5XR  '2-hydroxy-N-[(1S)-1-hydroxy-3-oxopropyl]-L-aspartic acid'  ligand  24  15  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_5XR
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
 5XR  OAI  O  O      0  -0.612   3.5564   0.7551  -0.2655
 5XR  CAH  C  C      0   0.406   3.1892  -0.4202  -0.4667
 5XR  OAJ  O  OC    -1  -0.622   3.8727  -1.4493  -0.2885
 5XR  CAD  C  CH2    0  -0.607   1.7548  -0.6093  -0.9789
 5XR  CAB  C  CT     0   0.298   0.7052  -0.3845   0.1205
 5XR  CAA  C  C      0   0.421   0.6892   1.1173   0.5392
 5XR  OAG  O  O      0  -0.560   1.0430   1.4231   1.6790
 5XR  OAF  O  OC    -1  -0.637   0.2815   1.9156  -0.3496
 5XR  OAC  O  OH1    0  -0.665   1.0325  -1.1231   1.2759
 5XR  NAE  N  NH1    0  -0.658  -0.5708  -0.8498  -0.4053
 5XR  CAK  C  CH1    0   0.155  -1.7910  -0.1811  -0.0632
 5XR  OAO  O  OH1    0  -0.709  -2.0853   0.9365  -0.8670
 5XR  CAL  C  CH2    0  -0.567  -2.9785  -1.1297  -0.2019
 5XR  CAM  C  C1     0   0.190  -4.2549  -0.4025   0.0793
 5XR  OAN  O  O      0  -0.386  -5.2378  -0.4214  -0.6205
 5XR  H2   H  HCH2   0   0.223   1.5488   0.0855  -1.7963
 5XR  H3   H  HCH2   0   0.208   1.6231  -1.6242  -1.3715
 5XR  H5   H  HOH1   0   0.426   1.0600  -2.0489   1.0109
 5XR  H6   H  HNH1   0   0.350  -0.5332  -1.0516  -1.3956
 5XR  H8   H  HCH1   0   0.200  -1.7100   0.1082   0.9961
 5XR  H9   H  HOH1   0   0.447  -1.2555   1.4716  -0.8355
 5XR  H10  H  HCH2   0   0.248  -3.0095  -1.5814  -1.1963
 5XR  H11  H  HCH2   0   0.271  -2.8776  -1.9312   0.5364
 5XR  H13  H  H      0   0.180  -4.2533   0.1681   1.0268

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
 5XR  OAG  CAA  deloc   1.232  0.020  1.232
 5XR  OAI  CAH  deloc   1.248  0.020  1.248
 5XR  OAC  CAB  single  1.410  0.020  1.410
 5XR  OAN  CAM  double  1.207  0.020  1.207
 5XR  CAD  CAH  single  1.535  0.020  1.535
 5XR  CAD  CAB  single  1.536  0.020  1.536
 5XR  CAA  CAB  single  1.559  0.020  1.559
 5XR  CAA  OAF  deloc   1.262  0.020  1.262
 5XR  CAH  OAJ  deloc   1.248  0.020  1.248
 5XR  CAB  NAE  single  1.456  0.020  1.456
 5XR  CAM  CAL  single  1.496  0.020  1.496
 5XR  NAE  CAK  single  1.433  0.020  1.433
 5XR  CAL  CAK  single  1.526  0.020  1.526
 5XR  CAK  OAO  single  1.408  0.020  1.408
 5XR  CAD  H2   single  0.970  0.020  1.090
 5XR  CAD  H3   single  0.970  0.020  1.090
 5XR  OAC  H5   single  0.850  0.020  0.980
 5XR  NAE  H6   single  0.890  0.020  1.040
 5XR  CAK  H8   single  0.970  0.020  1.090
 5XR  OAO  H9   single  0.850  0.020  0.980
 5XR  CAL  H10  single  0.970  0.020  1.090
 5XR  CAL  H11  single  0.970  0.020  1.090
 5XR  CAM  H13  single  0.930  0.020  1.080

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
 5XR  CAD  CAH  OAJ  117.25  3.000
 5XR  OAJ  CAH  OAI  126.33  3.000
 5XR  CAD  CAH  OAI  116.42  3.000
 5XR  H3   CAD  H2   107.35  3.000
 5XR  H3   CAD  CAB  108.04  3.000
 5XR  H2   CAD  CAB  108.27  3.000
 5XR  H3   CAD  CAH  110.23  3.000
 5XR  H2   CAD  CAH  110.34  3.000
 5XR  CAB  CAD  CAH  112.44  3.000
 5XR  NAE  CAB  OAC  109.38  3.000
 5XR  NAE  CAB  CAA  113.31  3.000
 5XR  OAC  CAB  CAA  106.68  3.000
 5XR  NAE  CAB  CAD  107.06  3.000
 5XR  CAA  CAB  CAD  109.88  3.000
 5XR  OAC  CAB  CAD  110.56  3.000
 5XR  OAF  CAA  OAG  125.96  3.000
 5XR  OAF  CAA  CAB  115.05  3.000
 5XR  OAG  CAA  CAB  118.98  3.000
 5XR  H5   OAC  CAB  106.54  3.000
 5XR  H6   NAE  CAK  111.01  3.000
 5XR  H6   NAE  CAB  112.63  3.000
 5XR  CAK  NAE  CAB  120.72  3.000
 5XR  H8   CAK  CAL  107.94  3.000
 5XR  H8   CAK  OAO  110.86  3.000
 5XR  CAL  CAK  OAO  106.20  3.000
 5XR  H8   CAK  NAE  106.84  3.000
 5XR  OAO  CAK  NAE  114.34  3.000
 5XR  CAL  CAK  NAE  110.54  3.000
 5XR  H9   OAO  CAK  103.66  3.000
 5XR  H11  CAL  H10  108.29  3.000
 5XR  H11  CAL  CAM  107.94  3.000
 5XR  H10  CAL  CAM  110.35  3.000
 5XR  H11  CAL  CAK  108.79  3.000
 5XR  H10  CAL  CAK  111.21  3.000
 5XR  CAM  CAL  CAK  110.17  3.000
 5XR  H13  CAM  OAN  120.41  3.000
 5XR  H13  CAM  CAL  114.24  3.000
 5XR  OAN  CAM  CAL  125.34  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
 5XR  Var_01  CAB  CAD  CAH  OAI  -74.44  30.0  2
 5XR  Var_02  OAN  CAM  CAL  CAK  130.46  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
 5XR  chir_01  CAB  CAD  CAA  NAE  negativ
 5XR  chir_02  CAK  OAO  NAE  CAL  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
 5XR  plan-1  OAI  0.020
 5XR  plan-1  CAH  0.020
 5XR  plan-1  OAJ  0.020
 5XR  plan-1  CAD  0.020
 5XR  plan-2  CAB  0.020
 5XR  plan-2  CAA  0.020
 5XR  plan-2  OAG  0.020
 5XR  plan-2  OAF  0.020
 5XR  plan-3  CAL  0.020
 5XR  plan-3  CAM  0.020
 5XR  plan-3  OAN  0.020
 5XR  plan-3  H13  0.020

