# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 26 20:23:11 2020
#   Inital geometry file: a 66 line input string
#   Ligand name: (2~{Z})-2-(1-oxidanyl-3-oxidanylidene-propyl)iminobutanedioic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O[C@H](CC=O)N=C(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
 5XW  5XW  '(2~{Z})-2-(1-oxidanyl-3-oxidanylidene-propyl)iminobutanedioic acid'  ligand  23  14  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_5XW
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
 5XW  OAD  O  O     0  -0.437   3.0954  -0.2226   0.9137
 5XW  CAC  C  C     0   0.561   3.1372   0.4192  -0.1071
 5XW  OAE  O  OH1   0  -0.584   4.2479   0.9058  -0.6321
 5XW  CAA  C  CH2   0  -0.658   1.9209   0.7714  -0.9194
 5XW  CAB  C  C     0   0.165   0.6799   0.1926  -0.3023
 5XW  CAG  C  C     0   0.498   0.7110  -1.3180  -0.1900
 5XW  OAI  O  O     0  -0.411   1.2352  -1.9924  -1.0366
 5XW  OAH  O  OH1   0  -0.576   0.1206  -1.7852   0.8905
 5XW  NAF  N  N     0  -0.341  -0.2719   0.9640  -0.0116
 5XW  CAJ  C  CH1   0   0.135  -1.5549   0.5802   0.5213
 5XW  OAN  O  OH1   0  -0.653  -2.1759   1.7068   1.0692
 5XW  CAK  C  CH2   0  -0.616  -2.4198  -0.0301  -0.5858
 5XW  CAL  C  C1    0   0.196  -3.8075  -0.2814  -0.0716
 5XW  OAM  O  O     0  -0.371  -4.8181   0.0438  -0.6402
 5XW  H1   H  HOH1  0   0.486   5.0097   0.6778  -0.0775
 5XW  H2   H  HCH2  0   0.321   1.8219   1.8567  -0.9747
 5XW  H3   H  HCH2  0   0.318   2.0497   0.4133  -1.9447
 5XW  H4   H  HOH1  0   0.495   0.1507  -2.7555   0.9051
 5XW  H5   H  HCH2  0   0.277  -2.4483   0.6193  -1.4635
 5XW  H6   H  HCH2  0   0.285  -2.0106  -0.9973  -0.8959
 5XW  H7   H  H     0   0.194  -3.8489  -0.8256   0.8890
 5XW  H8   H  HCH1  0   0.265  -1.4670  -0.1226   1.3513
 5XW  H9   H  HOH1  0   0.448  -2.2804   2.3738   0.3795

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
 5XW  OAN  CAJ  single  1.398  0.020  1.398
 5XW  OAM  CAL  double  1.204  0.020  1.204
 5XW  CAL  CAK  single  1.501  0.020  1.501
 5XW  CAJ  CAK  single  1.532  0.020  1.532
 5XW  CAJ  NAF  single  1.441  0.020  1.441
 5XW  NAF  CAB  double  1.259  0.020  1.259
 5XW  OAD  CAC  double  1.206  0.020  1.206
 5XW  CAC  OAE  single  1.321  0.020  1.321
 5XW  CAC  CAA  single  1.504  0.020  1.504
 5XW  CAB  CAA  single  1.502  0.020  1.502
 5XW  CAB  CAG  single  1.515  0.020  1.515
 5XW  CAG  OAI  double  1.203  0.020  1.203
 5XW  CAG  OAH  single  1.317  0.020  1.317
 5XW  OAE  H1   single  0.850  0.020  0.980
 5XW  CAA  H2   single  0.970  0.020  1.090
 5XW  CAA  H3   single  0.970  0.020  1.090
 5XW  OAH  H4   single  0.850  0.020  0.980
 5XW  CAK  H5   single  0.970  0.020  1.090
 5XW  CAK  H6   single  0.970  0.020  1.090
 5XW  CAL  H7   single  0.930  0.020  1.080
 5XW  CAJ  H8   single  0.970  0.020  1.090
 5XW  OAN  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
 5XW  CAA  CAC  OAE  112.26  3.000
 5XW  CAA  CAC  OAD  123.60  3.000
 5XW  OAE  CAC  OAD  124.14  3.000
 5XW  H1   OAE  CAC  110.28  3.000
 5XW  H3   CAA  H2   106.79  3.000
 5XW  H3   CAA  CAB  110.87  3.000
 5XW  H2   CAA  CAB  109.22  3.000
 5XW  H3   CAA  CAC  109.53  3.000
 5XW  H2   CAA  CAC  109.49  3.000
 5XW  CAB  CAA  CAC  110.85  3.000
 5XW  NAF  CAB  CAG  127.54  3.000
 5XW  CAG  CAB  CAA  113.43  3.000
 5XW  NAF  CAB  CAA  118.90  3.000
 5XW  OAH  CAG  OAI  125.03  3.000
 5XW  OAH  CAG  CAB  113.91  3.000
 5XW  OAI  CAG  CAB  121.06  3.000
 5XW  H4   OAH  CAG  110.67  3.000
 5XW  CAJ  NAF  CAB  126.52  3.000
 5XW  H8   CAJ  CAK  109.79  3.000
 5XW  H8   CAJ  OAN  104.88  3.000
 5XW  CAK  CAJ  OAN  110.70  3.000
 5XW  H8   CAJ  NAF  112.40  3.000
 5XW  CAK  CAJ  NAF  109.97  3.000
 5XW  OAN  CAJ  NAF  109.01  3.000
 5XW  H9   OAN  CAJ  108.95  3.000
 5XW  H6   CAK  H5   107.90  3.000
 5XW  H6   CAK  CAL  107.14  3.000
 5XW  H5   CAK  CAL  110.53  3.000
 5XW  H6   CAK  CAJ  110.22  3.000
 5XW  H5   CAK  CAJ  111.02  3.000
 5XW  CAL  CAK  CAJ  109.94  3.000
 5XW  H7   CAL  OAM  120.80  3.000
 5XW  H7   CAL  CAK  114.52  3.000
 5XW  OAM  CAL  CAK  124.67  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
 5XW  CONST_01  H1   OAE  CAC  OAD    0.00   0.0  0
 5XW  CONST_02  H4   OAH  CAG  CAB  180.00   0.0  0
 5XW  Var_01    CAB  CAA  CAC  OAD   -1.26  30.0  3
 5XW  Var_02    NAF  CAB  CAA  CAC  124.03  30.0  2
 5XW  Var_03    OAI  CAG  CAB  CAA  -35.68  30.0  2
 5XW  Var_04    OAM  CAL  CAK  CAJ  131.62  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
 5XW  chir_01  CAJ  OAN  CAK  NAF  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
 5XW  plan-1  OAD  0.020
 5XW  plan-1  CAC  0.020
 5XW  plan-1  OAE  0.020
 5XW  plan-1  CAA  0.020
 5XW  plan-1  H1   0.020
 5XW  plan-2  CAB  0.020
 5XW  plan-2  CAG  0.020
 5XW  plan-2  OAI  0.020
 5XW  plan-2  OAH  0.020
 5XW  plan-2  H4   0.020
 5XW  plan-3  CAK  0.020
 5XW  plan-3  CAL  0.020
 5XW  plan-3  OAM  0.020
 5XW  plan-3  H7   0.020
 5XW  plan-4  CAA  0.020
 5XW  plan-4  CAB  0.020
 5XW  plan-4  CAG  0.020
 5XW  plan-4  NAF  0.020
 5XW  plan-4  CAJ  0.020

